FMO DATABASE

FMODB ID: 98K42

Calculation Name: 3AQ1-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AQ1

Chain ID: B

ChEMBL ID:

UniProt ID: Q12UN6

Base Structure: X-ray

Registration Date: 2023-09-23

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	402
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5909220.116489
FMO2-HF: Nuclear repulsion	5756060.684118
FMO2-HF: Total energy	-153159.43237
FMO2-MP2: Total energy	-153602.771621

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:81:VAL)

Summations of interaction energy for fragment #1(B:81:VAL)

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.
-8.694	-3.841	1.465	-2.327	-3.991	-0.011

Interaction energy analysis for fragmet #1(B:81:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.036

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	83	ASP	-1	-0.793	-0.904	2.901	-7.017	-4.384	0.220	-1.278	-1.575	-0.005
4	B	84	GLY	0	-0.008	0.011	5.416	0.412	0.412	0.000	0.000	0.000	0.000
5	B	85	THR	0	-0.025	-0.028	2.504	-0.639	0.060	0.646	-0.292	-1.052	0.002
6	B	86	THR	0	-0.005	0.004	2.702	-1.278	0.132	0.596	-0.731	-1.276	-0.008
7	B	87	THR	0	0.027	0.004	4.087	0.486	0.597	0.003	-0.026	-0.088	0.000
8	B	88	ALA	0	-0.012	-0.006	7.056	0.219	0.219	0.000	0.000	0.000	0.000
9	B	89	ALA	0	-0.015	-0.013	5.840	0.166	0.166	0.000	0.000	0.000	0.000
10	B	90	VAL	0	0.012	0.003	7.181	0.141	0.141	0.000	0.000	0.000	0.000
11	B	91	LEU	0	0.020	0.023	9.488	0.135	0.135	0.000	0.000	0.000	0.000
12	B	92	SER	0	-0.023	-0.018	11.216	0.107	0.107	0.000	0.000	0.000	0.000
13	B	93	GLY	0	-0.007	-0.004	11.625	0.063	0.063	0.000	0.000	0.000	0.000
14	B	94	GLU	-1	-0.819	-0.879	13.279	-0.328	-0.328	0.000	0.000	0.000	0.000
15	B	95	LEU	0	-0.014	0.002	15.497	0.054	0.054	0.000	0.000	0.000	0.000
16	B	96	LEU	0	0.005	0.008	14.782	0.043	0.043	0.000	0.000	0.000	0.000
17	B	97	SER	0	0.056	0.042	17.475	0.033	0.033	0.000	0.000	0.000	0.000
18	B	98	LYS	1	0.837	0.908	19.365	0.317	0.317	0.000	0.000	0.000	0.000
19	B	99	ALA	0	-0.015	-0.011	20.876	0.023	0.023	0.000	0.000	0.000	0.000
20	B	100	GLU	-1	-0.943	-0.985	20.395	-0.139	-0.139	0.000	0.000	0.000	0.000
21	B	101	GLU	-1	-0.887	-0.938	23.429	-0.185	-0.185	0.000	0.000	0.000	0.000
22	B	102	LEU	0	-0.074	-0.048	25.395	0.017	0.017	0.000	0.000	0.000	0.000
23	B	103	ILE	0	0.021	0.024	25.120	0.013	0.013	0.000	0.000	0.000	0.000
24	B	104	MET	0	-0.081	-0.022	26.169	0.010	0.010	0.000	0.000	0.000	0.000
25	B	105	LYS	1	0.951	0.964	29.869	0.119	0.119	0.000	0.000	0.000	0.000
26	B	106	GLY	0	-0.059	-0.026	31.765	0.004	0.004	0.000	0.000	0.000	0.000
27	B	107	VAL	0	-0.081	-0.030	29.605	0.009	0.009	0.000	0.000	0.000	0.000
28	B	108	HIS	0	0.038	0.008	30.144	-0.005	-0.005	0.000	0.000	0.000	0.000
29	B	109	SER	0	0.089	0.034	26.337	-0.007	-0.007	0.000	0.000	0.000	0.000
30	B	110	THR	0	-0.020	-0.016	26.704	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	111	ILE	0	-0.023	-0.013	28.442	0.001	0.001	0.000	0.000	0.000	0.000
32	B	112	ILE	0	0.003	0.013	23.704	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	113	SER	0	0.008	0.013	23.621	-0.008	-0.008	0.000	0.000	0.000	0.000
34	B	114	GLU	-1	-0.846	-0.920	24.205	-0.052	-0.052	0.000	0.000	0.000	0.000
35	B	115	GLY	0	0.030	0.017	26.312	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	116	TYR	0	-0.052	-0.054	20.127	-0.004	-0.004	0.000	0.000	0.000	0.000
37	B	117	ARG	1	0.836	0.877	21.627	0.036	0.036	0.000	0.000	0.000	0.000
38	B	118	HIS	0	-0.026	-0.005	22.993	0.001	0.001	0.000	0.000	0.000	0.000
39	B	119	ALA	0	-0.007	-0.008	22.041	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	120	ALA	0	0.018	0.005	19.173	-0.009	-0.009	0.000	0.000	0.000	0.000
41	B	121	GLU	-1	-0.945	-0.975	20.552	-0.064	-0.064	0.000	0.000	0.000	0.000
42	B	122	LYS	1	0.819	0.900	23.360	0.097	0.097	0.000	0.000	0.000	0.000
43	B	123	CYS	0	-0.039	-0.024	19.690	-0.012	-0.012	0.000	0.000	0.000	0.000
44	B	124	ARG	1	0.985	0.997	21.196	0.043	0.043	0.000	0.000	0.000	0.000
45	B	125	GLU	-1	-0.834	-0.904	22.030	-0.081	-0.081	0.000	0.000	0.000	0.000
46	B	126	ILE	0	-0.011	-0.007	23.635	0.003	0.003	0.000	0.000	0.000	0.000
47	B	127	LEU	0	0.024	0.001	17.846	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	128	GLU	-1	-0.897	-0.932	22.341	-0.071	-0.071	0.000	0.000	0.000	0.000
49	B	129	THR	0	-0.072	-0.022	24.860	0.012	0.012	0.000	0.000	0.000	0.000
50	B	130	ILE	0	-0.118	-0.071	21.357	0.004	0.004	0.000	0.000	0.000	0.000
51	B	131	THR	0	-0.019	-0.005	21.091	-0.008	-0.008	0.000	0.000	0.000	0.000
52	B	132	ILE	0	-0.015	0.007	23.275	0.013	0.013	0.000	0.000	0.000	0.000
53	B	133	ALA	0	-0.013	-0.010	24.429	0.003	0.003	0.000	0.000	0.000	0.000
54	B	134	ILE	0	-0.011	-0.010	23.728	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	135	SER	0	0.038	0.030	26.775	0.011	0.011	0.000	0.000	0.000	0.000
56	B	136	PRO	0	0.034	0.009	28.671	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	137	ASP	-1	-0.871	-0.952	29.654	0.013	0.013	0.000	0.000	0.000	0.000
58	B	138	ASP	-1	-0.949	-0.962	29.298	-0.047	-0.047	0.000	0.000	0.000	0.000
59	B	139	GLU	-1	-0.885	-0.953	28.805	0.004	0.004	0.000	0.000	0.000	0.000
60	B	140	ALA	0	-0.003	-0.008	28.425	0.001	0.001	0.000	0.000	0.000	0.000
61	B	141	ALA	0	0.036	0.031	26.379	-0.007	-0.007	0.000	0.000	0.000	0.000
62	B	142	LEU	0	0.001	0.005	24.505	-0.005	-0.005	0.000	0.000	0.000	0.000
63	B	143	ILE	0	-0.035	-0.028	23.703	0.007	0.007	0.000	0.000	0.000	0.000
64	B	144	LYS	1	0.817	0.904	23.058	0.137	0.137	0.000	0.000	0.000	0.000
65	B	145	ILE	0	0.015	0.001	19.436	-0.011	-0.011	0.000	0.000	0.000	0.000
66	B	146	ALA	0	0.001	0.013	19.132	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	147	GLY	0	0.035	0.023	19.189	0.013	0.013	0.000	0.000	0.000	0.000
68	B	148	THR	0	-0.068	-0.049	16.108	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	149	ALA	0	-0.005	0.009	14.495	-0.029	-0.029	0.000	0.000	0.000	0.000
70	B	150	ILE	0	-0.046	-0.009	15.299	0.055	0.055	0.000	0.000	0.000	0.000
71	B	151	THR	0	-0.011	-0.020	14.655	-0.045	-0.045	0.000	0.000	0.000	0.000
72	B	152	GLY	0	0.030	0.021	16.055	0.035	0.035	0.000	0.000	0.000	0.000
73	B	153	LYS	1	0.939	0.952	16.716	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	154	GLY	0	0.022	0.031	19.551	0.025	0.025	0.000	0.000	0.000	0.000
75	B	155	ALA	0	-0.004	-0.018	19.092	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	156	GLU	-1	-0.916	-0.963	21.014	-0.081	-0.081	0.000	0.000	0.000	0.000
77	B	157	ALA	0	-0.017	-0.003	23.744	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	158	TYR	0	-0.057	-0.045	23.612	0.009	0.009	0.000	0.000	0.000	0.000
79	B	159	LYS	1	0.939	0.992	19.345	0.088	0.088	0.000	0.000	0.000	0.000
80	B	160	GLU	-1	-0.856	-0.915	23.762	-0.019	-0.019	0.000	0.000	0.000	0.000
81	B	161	LYS	1	0.854	0.893	26.906	-0.020	-0.020	0.000	0.000	0.000	0.000
82	B	162	LEU	0	0.032	0.008	20.923	0.006	0.006	0.000	0.000	0.000	0.000
83	B	163	SER	0	0.008	0.009	23.372	0.012	0.012	0.000	0.000	0.000	0.000
84	B	164	ALA	0	0.003	0.000	24.449	0.004	0.004	0.000	0.000	0.000	0.000
85	B	165	LEU	0	-0.051	-0.016	26.153	0.004	0.004	0.000	0.000	0.000	0.000
86	B	166	THR	0	0.010	-0.020	21.486	0.014	0.014	0.000	0.000	0.000	0.000
87	B	167	VAL	0	0.021	0.014	24.502	0.007	0.007	0.000	0.000	0.000	0.000
88	B	168	LYS	1	0.922	0.969	26.569	-0.054	-0.054	0.000	0.000	0.000	0.000
89	B	169	ALA	0	0.002	0.002	26.140	0.001	0.001	0.000	0.000	0.000	0.000
90	B	170	VAL	0	0.035	0.016	23.031	0.004	0.004	0.000	0.000	0.000	0.000
91	B	171	ARG	1	0.838	0.899	26.335	-0.018	-0.018	0.000	0.000	0.000	0.000
92	B	172	SER	0	-0.046	-0.012	29.479	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	173	ILE	0	-0.073	-0.035	25.030	0.004	0.004	0.000	0.000	0.000	0.000
94	B	174	VAL	0	-0.010	0.002	27.730	0.007	0.007	0.000	0.000	0.000	0.000
95	B	175	GLU	-1	-0.928	-0.952	28.469	0.107	0.107	0.000	0.000	0.000	0.000
96	B	176	GLU	-1	-0.905	-0.957	30.292	0.031	0.031	0.000	0.000	0.000	0.000
97	B	177	GLU	-1	-0.873	-0.941	29.237	0.095	0.095	0.000	0.000	0.000	0.000
98	B	178	GLU	-1	-0.978	-0.975	32.669	0.028	0.028	0.000	0.000	0.000	0.000
99	B	179	ASP	-1	-0.989	-0.993	27.442	0.041	0.041	0.000	0.000	0.000	0.000
100	B	180	GLY	0	-0.023	-0.024	28.705	-0.008	-0.008	0.000	0.000	0.000	0.000
101	B	181	LEU	0	-0.018	-0.003	27.648	0.007	0.007	0.000	0.000	0.000	0.000
102	B	182	LYS	1	0.802	0.902	25.094	-0.097	-0.097	0.000	0.000	0.000	0.000
103	B	183	VAL	0	-0.027	-0.018	23.320	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	184	ASN	0	0.000	-0.011	22.803	0.039	0.039	0.000	0.000	0.000	0.000
105	B	185	VAL	0	0.050	0.013	20.250	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	186	LEU	0	-0.008	-0.001	17.446	0.008	0.008	0.000	0.000	0.000	0.000
107	B	187	GLU	-1	-0.893	-0.922	21.563	0.207	0.207	0.000	0.000	0.000	0.000
108	B	188	ASN	0	0.003	-0.005	25.256	-0.012	-0.012	0.000	0.000	0.000	0.000
109	B	189	ILE	0	0.069	0.052	24.016	-0.014	-0.014	0.000	0.000	0.000	0.000
110	B	190	LYS	1	0.694	0.833	24.537	-0.150	-0.150	0.000	0.000	0.000	0.000
111	B	191	ILE	0	0.013	0.012	21.552	-0.022	-0.022	0.000	0.000	0.000	0.000
112	B	192	GLU	-1	-0.889	-0.954	25.398	0.197	0.197	0.000	0.000	0.000	0.000
113	B	193	LYS	1	0.800	0.883	21.881	-0.281	-0.281	0.000	0.000	0.000	0.000
114	B	194	ARG	1	0.872	0.926	27.550	-0.120	-0.120	0.000	0.000	0.000	0.000
115	B	195	ALA	0	0.011	0.010	29.846	-0.006	-0.006	0.000	0.000	0.000	0.000
116	B	196	GLY	0	-0.025	-0.008	30.853	-0.005	-0.005	0.000	0.000	0.000	0.000
117	B	197	GLY	0	0.000	0.004	33.212	0.001	0.001	0.000	0.000	0.000	0.000
118	B	198	SER	0	-0.050	-0.066	32.059	0.001	0.001	0.000	0.000	0.000	0.000
119	B	199	ILE	0	0.044	0.024	25.929	0.004	0.004	0.000	0.000	0.000	0.000
120	B	200	ASP	-1	-0.854	-0.888	29.947	0.036	0.036	0.000	0.000	0.000	0.000
121	B	201	ASP	-1	-0.866	-0.918	33.020	0.051	0.051	0.000	0.000	0.000	0.000
122	B	202	SER	0	-0.055	-0.021	29.678	0.010	0.010	0.000	0.000	0.000	0.000
123	B	203	GLU	-1	-0.947	-0.971	31.803	0.071	0.071	0.000	0.000	0.000	0.000
124	B	204	LEU	0	-0.046	-0.029	29.860	0.009	0.009	0.000	0.000	0.000	0.000
125	B	205	ILE	0	-0.031	-0.012	32.824	-0.007	-0.007	0.000	0.000	0.000	0.000
126	B	206	ASP	-1	-0.864	-0.930	33.529	0.082	0.082	0.000	0.000	0.000	0.000
127	B	207	GLY	0	-0.004	-0.026	34.192	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	208	LEU	0	-0.055	-0.015	30.655	0.010	0.010	0.000	0.000	0.000	0.000
129	B	209	VAL	0	0.021	0.023	32.417	-0.007	-0.007	0.000	0.000	0.000	0.000
130	B	210	ILE	0	-0.017	-0.004	32.120	0.015	0.015	0.000	0.000	0.000	0.000
131	B	211	ASP	-1	-0.795	-0.880	32.256	0.124	0.124	0.000	0.000	0.000	0.000
132	B	212	LYS	1	0.823	0.891	34.082	-0.132	-0.132	0.000	0.000	0.000	0.000
133	B	213	GLU	-1	-0.841	-0.884	37.051	0.082	0.082	0.000	0.000	0.000	0.000
134	B	214	ARG	1	0.729	0.822	40.782	-0.066	-0.066	0.000	0.000	0.000	0.000
135	B	215	SER	0	-0.107	-0.078	43.529	0.000	0.000	0.000	0.000	0.000	0.000
136	B	216	HIS	0	0.033	0.004	44.589	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	217	PRO	0	0.023	-0.003	48.294	0.000	0.000	0.000	0.000	0.000	0.000
138	B	218	ASN	0	-0.086	-0.038	49.755	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	219	MET	0	-0.047	0.031	47.360	0.000	0.000	0.000	0.000	0.000	0.000
140	B	220	PRO	0	0.022	0.025	49.210	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	221	GLU	-1	-0.831	-0.905	47.681	0.064	0.064	0.000	0.000	0.000	0.000
142	B	222	LYS	1	0.841	0.910	46.391	-0.055	-0.055	0.000	0.000	0.000	0.000
143	B	223	VAL	0	-0.004	-0.013	46.539	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	224	GLU	-1	-0.829	-0.911	46.605	0.058	0.058	0.000	0.000	0.000	0.000
145	B	225	ASN	0	-0.098	-0.044	47.145	0.000	0.000	0.000	0.000	0.000	0.000
146	B	226	ALA	0	0.028	0.029	43.842	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	227	LYS	1	0.938	0.967	45.053	-0.065	-0.065	0.000	0.000	0.000	0.000
148	B	228	ILE	0	0.017	-0.014	39.356	0.000	0.000	0.000	0.000	0.000	0.000
149	B	229	LEU	0	0.068	0.045	42.018	0.002	0.002	0.000	0.000	0.000	0.000
150	B	230	LEU	0	-0.013	-0.008	35.206	0.004	0.004	0.000	0.000	0.000	0.000
151	B	231	LEU	0	0.034	0.025	38.858	0.000	0.000	0.000	0.000	0.000	0.000
152	B	232	SER	0	0.000	-0.035	34.778	0.005	0.005	0.000	0.000	0.000	0.000
153	B	233	CYS	0	-0.038	0.003	36.592	0.006	0.006	0.000	0.000	0.000	0.000
154	B	234	PRO	0	-0.029	-0.026	39.572	0.000	0.000	0.000	0.000	0.000	0.000
155	B	235	VAL	0	0.032	0.022	41.589	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	236	GLU	-1	-0.779	-0.915	42.377	0.103	0.103	0.000	0.000	0.000	0.000
157	B	237	PHE	0	-0.054	-0.017	45.766	0.003	0.003	0.000	0.000	0.000	0.000
158	B	263	LYS	1	0.903	0.928	58.463	-0.052	-0.052	0.000	0.000	0.000	0.000
159	B	264	MET	0	0.051	0.016	53.970	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	265	MET	0	-0.008	0.012	50.011	0.002	0.002	0.000	0.000	0.000	0.000
161	B	266	ARG	1	0.901	0.956	53.256	-0.052	-0.052	0.000	0.000	0.000	0.000
162	B	267	GLU	-1	-0.825	-0.910	54.704	0.058	0.058	0.000	0.000	0.000	0.000
163	B	268	MET	0	-0.036	0.009	48.140	0.002	0.002	0.000	0.000	0.000	0.000
164	B	269	ALA	0	0.015	-0.005	50.148	0.002	0.002	0.000	0.000	0.000	0.000
165	B	270	GLU	-1	-0.943	-0.977	51.219	0.059	0.059	0.000	0.000	0.000	0.000
166	B	271	LYS	1	0.805	0.887	49.554	-0.074	-0.074	0.000	0.000	0.000	0.000
167	B	272	VAL	0	-0.011	0.001	46.352	0.002	0.002	0.000	0.000	0.000	0.000
168	B	273	ILE	0	-0.023	-0.006	48.637	0.000	0.000	0.000	0.000	0.000	0.000
169	B	274	ALA	0	-0.014	-0.007	51.562	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	275	SER	0	-0.036	-0.023	47.263	0.000	0.000	0.000	0.000	0.000	0.000
171	B	276	GLY	0	-0.006	0.002	49.225	0.000	0.000	0.000	0.000	0.000	0.000
172	B	277	ALA	0	-0.061	-0.021	45.697	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	278	ASN	0	0.005	0.006	46.966	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	279	VAL	0	-0.007	-0.005	42.135	0.000	0.000	0.000	0.000	0.000	0.000
175	B	280	VAL	0	0.007	0.006	42.569	0.002	0.002	0.000	0.000	0.000	0.000
176	B	281	PHE	0	0.050	0.023	37.336	0.002	0.002	0.000	0.000	0.000	0.000
177	B	282	CYS	0	-0.006	0.031	39.029	0.003	0.003	0.000	0.000	0.000	0.000
178	B	283	GLN	0	0.005	-0.006	32.432	0.005	0.005	0.000	0.000	0.000	0.000
179	B	284	LYS	1	0.803	0.871	35.170	-0.143	-0.143	0.000	0.000	0.000	0.000
180	B	285	GLY	0	0.007	-0.004	38.174	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	286	ILE	0	0.014	0.007	41.495	0.000	0.000	0.000	0.000	0.000	0.000
182	B	287	ASP	-1	-0.740	-0.901	44.672	0.074	0.074	0.000	0.000	0.000	0.000
183	B	288	ASP	-1	-0.866	-0.941	47.741	0.079	0.079	0.000	0.000	0.000	0.000
184	B	289	MET	0	-0.049	-0.016	49.991	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	290	ALA	0	-0.010	-0.023	49.079	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	291	GLN	0	-0.006	0.009	46.925	0.000	0.000	0.000	0.000	0.000	0.000
187	B	292	TYR	0	-0.016	0.009	49.797	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	293	TYR	0	0.007	-0.009	53.447	-0.004	-0.004	0.000	0.000	0.000	0.000
189	B	294	ILE	0	0.039	0.024	47.554	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	295	GLU	-1	-0.777	-0.879	51.188	0.056	0.056	0.000	0.000	0.000	0.000
191	B	296	LYS	1	0.788	0.875	52.120	-0.056	-0.056	0.000	0.000	0.000	0.000
192	B	297	ALA	0	-0.053	-0.015	53.102	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	298	GLY	0	-0.012	0.003	53.200	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	299	ILE	0	-0.048	-0.017	47.335	0.001	0.001	0.000	0.000	0.000	0.000
195	B	300	TYR	0	-0.002	-0.007	41.418	0.000	0.000	0.000	0.000	0.000	0.000
196	B	301	ALA	0	0.013	-0.012	43.828	0.003	0.003	0.000	0.000	0.000	0.000
197	B	302	VAL	0	0.027	0.022	38.446	0.000	0.000	0.000	0.000	0.000	0.000
198	B	303	ARG	1	0.958	0.972	40.195	-0.094	-0.094	0.000	0.000	0.000	0.000
199	B	304	ARG	1	0.823	0.911	36.098	-0.119	-0.119	0.000	0.000	0.000	0.000
200	B	305	VAL	0	0.050	0.046	33.380	0.005	0.005	0.000	0.000	0.000	0.000
201	B	306	LYS	1	0.943	0.970	27.797	-0.195	-0.195	0.000	0.000	0.000	0.000
202	B	307	LYS	1	1.002	0.986	28.306	-0.211	-0.211	0.000	0.000	0.000	0.000
203	B	308	SER	0	-0.007	-0.001	25.535	-0.009	-0.009	0.000	0.000	0.000	0.000
204	B	309	ASP	-1	-0.738	-0.872	27.489	0.184	0.184	0.000	0.000	0.000	0.000
205	B	310	LEU	0	-0.011	0.000	30.389	-0.008	-0.008	0.000	0.000	0.000	0.000
206	B	311	LYS	1	0.932	0.960	24.659	-0.275	-0.275	0.000	0.000	0.000	0.000
207	B	312	ARG	1	0.953	0.985	23.705	-0.240	-0.240	0.000	0.000	0.000	0.000
208	B	313	LEU	0	0.033	0.017	30.056	-0.008	-0.008	0.000	0.000	0.000	0.000
209	B	314	SER	0	-0.067	-0.020	32.276	-0.006	-0.006	0.000	0.000	0.000	0.000
210	B	315	LYS	1	0.829	0.898	25.939	-0.219	-0.219	0.000	0.000	0.000	0.000
211	B	316	VAL	0	0.032	0.015	31.780	-0.007	-0.007	0.000	0.000	0.000	0.000
212	B	317	THR	0	-0.052	-0.050	34.119	-0.009	-0.009	0.000	0.000	0.000	0.000
213	B	318	GLY	0	0.021	0.021	36.183	-0.007	-0.007	0.000	0.000	0.000	0.000
214	B	319	ALA	0	-0.006	0.009	37.641	-0.002	-0.002	0.000	0.000	0.000	0.000
215	B	320	THR	0	-0.001	0.011	36.583	0.010	0.010	0.000	0.000	0.000	0.000
216	B	321	ILE	0	-0.087	-0.047	32.463	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	322	ILE	0	0.051	0.037	36.667	0.002	0.002	0.000	0.000	0.000	0.000
218	B	323	GLN	0	-0.028	-0.011	35.616	0.011	0.011	0.000	0.000	0.000	0.000
219	B	324	ASP	-1	-0.804	-0.898	39.362	0.091	0.091	0.000	0.000	0.000	0.000
220	B	325	LEU	0	0.013	-0.011	43.052	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	326	ASP	-1	-0.852	-0.910	45.639	0.072	0.072	0.000	0.000	0.000	0.000
222	B	327	GLN	0	-0.140	-0.072	44.524	-0.003	-0.003	0.000	0.000	0.000	0.000
223	B	328	ILE	0	-0.023	0.001	44.563	0.004	0.004	0.000	0.000	0.000	0.000
224	B	329	THR	0	-0.048	-0.037	44.683	-0.005	-0.005	0.000	0.000	0.000	0.000
225	B	330	THR	0	-0.015	-0.017	46.291	0.000	0.000	0.000	0.000	0.000	0.000
226	B	331	GLU	-1	-0.886	-0.970	43.805	0.073	0.073	0.000	0.000	0.000	0.000
227	B	332	ASP	-1	-0.848	-0.896	41.591	0.098	0.098	0.000	0.000	0.000	0.000
228	B	333	VAL	0	-0.056	-0.013	41.292	0.006	0.006	0.000	0.000	0.000	0.000
229	B	334	GLY	0	0.049	0.034	40.252	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	335	THR	0	-0.107	-0.068	40.955	-0.006	-0.006	0.000	0.000	0.000	0.000
231	B	336	ALA	0	0.044	0.006	40.232	0.005	0.005	0.000	0.000	0.000	0.000
232	B	337	GLY	0	-0.010	0.011	41.954	-0.003	-0.003	0.000	0.000	0.000	0.000
233	B	338	LEU	0	-0.081	-0.037	42.766	-0.004	-0.004	0.000	0.000	0.000	0.000
234	B	339	VAL	0	-0.014	-0.006	41.033	0.006	0.006	0.000	0.000	0.000	0.000
235	B	340	GLU	-1	-0.826	-0.937	42.061	0.060	0.060	0.000	0.000	0.000	0.000
236	B	341	GLU	-1	-0.748	-0.838	41.693	0.084	0.084	0.000	0.000	0.000	0.000
237	B	342	LYS	1	0.923	0.980	40.653	-0.073	-0.073	0.000	0.000	0.000	0.000
238	B	343	GLU	-1	-0.859	-0.934	41.382	0.067	0.067	0.000	0.000	0.000	0.000
239	B	344	VAL	0	0.013	0.003	37.016	-0.004	-0.004	0.000	0.000	0.000	0.000
240	B	345	ARG	1	0.834	0.899	38.701	-0.055	-0.055	0.000	0.000	0.000	0.000
241	B	346	GLY	0	0.032	0.027	37.376	0.003	0.003	0.000	0.000	0.000	0.000
242	B	347	GLY	0	-0.050	-0.027	38.432	0.003	0.003	0.000	0.000	0.000	0.000
243	B	348	LYS	1	0.841	0.919	39.888	-0.080	-0.080	0.000	0.000	0.000	0.000
244	B	349	MET	0	-0.032	0.003	34.725	0.010	0.010	0.000	0.000	0.000	0.000
245	B	350	THR	0	-0.005	-0.015	37.304	-0.008	-0.008	0.000	0.000	0.000	0.000
246	B	351	TYR	0	0.012	0.000	37.032	0.008	0.008	0.000	0.000	0.000	0.000
247	B	352	VAL	0	-0.009	-0.006	36.839	-0.005	-0.005	0.000	0.000	0.000	0.000
248	B	353	THR	0	0.028	0.002	37.341	0.002	0.002	0.000	0.000	0.000	0.000
249	B	354	GLY	0	0.034	0.007	39.434	-0.002	-0.002	0.000	0.000	0.000	0.000
250	B	355	CYS	0	-0.077	-0.028	36.943	0.000	0.000	0.000	0.000	0.000	0.000
251	B	356	GLN	0	0.046	0.036	38.823	-0.003	-0.003	0.000	0.000	0.000	0.000
252	B	357	ASN	0	-0.020	-0.003	35.738	-0.004	-0.004	0.000	0.000	0.000	0.000
253	B	358	SER	0	-0.008	-0.003	33.931	0.008	0.008	0.000	0.000	0.000	0.000
254	B	359	LYS	1	0.918	0.958	31.033	-0.077	-0.077	0.000	0.000	0.000	0.000
255	B	360	ALA	0	-0.034	-0.024	30.014	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	361	VAL	0	0.017	0.032	28.887	-0.009	-0.009	0.000	0.000	0.000	0.000
257	B	362	THR	0	-0.053	-0.032	29.078	0.019	0.019	0.000	0.000	0.000	0.000
258	B	363	VAL	0	0.023	0.017	26.433	-0.013	-0.013	0.000	0.000	0.000	0.000
259	B	364	LEU	0	-0.056	-0.022	28.415	0.014	0.014	0.000	0.000	0.000	0.000
260	B	365	LEU	0	0.022	0.009	23.815	-0.011	-0.011	0.000	0.000	0.000	0.000
261	B	366	HIS	0	0.016	-0.001	28.262	0.009	0.009	0.000	0.000	0.000	0.000
262	B	367	GLY	0	0.023	0.000	28.015	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	368	GLY	0	0.004	0.019	29.004	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	369	THR	0	-0.058	-0.051	28.432	0.001	0.001	0.000	0.000	0.000	0.000
265	B	370	GLU	-1	-0.840	-0.933	27.162	0.147	0.147	0.000	0.000	0.000	0.000
266	B	371	HIS	0	0.010	0.002	20.992	0.010	0.010	0.000	0.000	0.000	0.000
267	B	372	VAL	0	-0.054	-0.022	23.324	0.010	0.010	0.000	0.000	0.000	0.000
268	B	373	VAL	0	0.046	0.013	23.501	0.009	0.009	0.000	0.000	0.000	0.000
269	B	374	ASP	-1	-0.831	-0.891	20.963	0.255	0.255	0.000	0.000	0.000	0.000
270	B	375	SER	0	-0.062	-0.017	18.868	0.034	0.034	0.000	0.000	0.000	0.000
271	B	376	LEU	0	-0.005	0.002	19.051	0.008	0.008	0.000	0.000	0.000	0.000
272	B	377	ASP	-1	-0.800	-0.890	20.591	0.295	0.295	0.000	0.000	0.000	0.000
273	B	378	HIS	0	-0.087	-0.041	14.629	0.065	0.065	0.000	0.000	0.000	0.000
274	B	379	ALA	0	0.047	0.021	16.308	0.018	0.018	0.000	0.000	0.000	0.000
275	B	380	LEU	0	0.016	-0.004	17.437	-0.006	-0.006	0.000	0.000	0.000	0.000
276	B	381	ASN	0	-0.060	-0.036	16.731	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	382	ASP	-1	-0.882	-0.919	12.781	0.541	0.541	0.000	0.000	0.000	0.000
278	B	383	ALA	0	-0.004	-0.014	15.356	-0.039	-0.039	0.000	0.000	0.000	0.000
279	B	384	LEU	0	-0.037	-0.027	18.165	-0.027	-0.027	0.000	0.000	0.000	0.000
280	B	385	HIS	0	-0.040	-0.033	15.868	-0.008	-0.008	0.000	0.000	0.000	0.000
281	B	386	VAL	0	0.009	0.021	14.490	-0.023	-0.023	0.000	0.000	0.000	0.000
282	B	387	VAL	0	0.021	0.003	17.092	-0.032	-0.032	0.000	0.000	0.000	0.000
283	B	388	GLY	0	0.014	0.002	20.605	-0.014	-0.014	0.000	0.000	0.000	0.000
284	B	389	VAL	0	-0.025	-0.024	15.996	-0.011	-0.011	0.000	0.000	0.000	0.000
285	B	390	VAL	0	0.003	0.005	18.917	-0.024	-0.024	0.000	0.000	0.000	0.000
286	B	391	ILE	0	-0.030	-0.020	20.904	-0.011	-0.011	0.000	0.000	0.000	0.000
287	B	392	GLU	-1	-0.845	-0.906	21.043	0.119	0.119	0.000	0.000	0.000	0.000
288	B	393	ASP	-1	-0.807	-0.869	18.558	-0.032	-0.032	0.000	0.000	0.000	0.000
289	B	394	GLY	0	-0.004	0.009	22.226	-0.010	-0.010	0.000	0.000	0.000	0.000
290	B	395	LYS	1	0.813	0.894	22.580	0.050	0.050	0.000	0.000	0.000	0.000
291	B	396	VAL	0	-0.001	0.008	19.589	0.004	0.004	0.000	0.000	0.000	0.000
292	B	397	VAL	0	-0.033	-0.016	16.958	0.009	0.009	0.000	0.000	0.000	0.000
293	B	398	VAL	0	0.017	0.021	18.190	0.001	0.001	0.000	0.000	0.000	0.000
294	B	399	GLY	0	0.073	0.039	15.395	-0.021	-0.021	0.000	0.000	0.000	0.000
295	B	400	GLY	0	0.056	0.017	14.794	0.047	0.047	0.000	0.000	0.000	0.000
296	B	401	GLY	0	-0.012	0.002	15.246	0.026	0.026	0.000	0.000	0.000	0.000
297	B	402	SER	0	-0.009	-0.014	16.297	0.050	0.050	0.000	0.000	0.000	0.000
298	B	403	SER	0	0.002	-0.017	16.254	0.036	0.036	0.000	0.000	0.000	0.000
299	B	404	GLU	-1	-0.781	-0.883	13.450	-0.552	-0.552	0.000	0.000	0.000	0.000
300	B	405	VAL	0	0.055	0.033	17.640	0.034	0.034	0.000	0.000	0.000	0.000
301	B	406	GLU	-1	-0.781	-0.852	20.813	-0.158	-0.158	0.000	0.000	0.000	0.000
302	B	407	LEU	0	-0.039	-0.022	18.050	0.026	0.026	0.000	0.000	0.000	0.000
303	B	408	SER	0	-0.029	-0.027	20.571	0.027	0.027	0.000	0.000	0.000	0.000
304	B	409	LEU	0	0.028	0.020	22.239	0.021	0.021	0.000	0.000	0.000	0.000
305	B	410	ARG	1	0.878	0.912	25.297	0.169	0.169	0.000	0.000	0.000	0.000
306	B	411	LEU	0	-0.028	-0.013	22.134	0.018	0.018	0.000	0.000	0.000	0.000
307	B	412	SER	0	-0.019	-0.026	25.449	0.010	0.010	0.000	0.000	0.000	0.000
308	B	413	GLU	-1	-0.951	-0.975	27.541	-0.122	-0.122	0.000	0.000	0.000	0.000
309	B	414	TYR	0	-0.047	-0.041	27.776	0.012	0.012	0.000	0.000	0.000	0.000
310	B	415	ALA	0	0.044	0.026	27.979	0.011	0.011	0.000	0.000	0.000	0.000
311	B	416	SER	0	-0.010	0.006	29.919	0.009	0.009	0.000	0.000	0.000	0.000
312	B	417	THR	0	-0.145	-0.066	32.884	0.008	0.008	0.000	0.000	0.000	0.000
313	B	418	LEU	0	0.012	0.027	29.897	0.007	0.007	0.000	0.000	0.000	0.000
314	B	419	LYS	1	0.941	0.949	34.036	0.066	0.066	0.000	0.000	0.000	0.000
315	B	420	GLY	0	-0.007	0.005	34.938	0.002	0.002	0.000	0.000	0.000	0.000
316	B	421	ARG	1	0.952	0.954	32.301	0.061	0.061	0.000	0.000	0.000	0.000
317	B	422	GLU	-1	-0.818	-0.897	29.375	-0.089	-0.089	0.000	0.000	0.000	0.000
318	B	423	GLN	0	-0.026	-0.008	29.007	-0.005	-0.005	0.000	0.000	0.000	0.000
319	B	424	LEU	0	-0.008	-0.009	29.081	-0.009	-0.009	0.000	0.000	0.000	0.000
320	B	425	ALA	0	0.007	0.009	25.842	-0.012	-0.012	0.000	0.000	0.000	0.000
321	B	426	VAL	0	0.049	0.015	24.498	-0.015	-0.015	0.000	0.000	0.000	0.000
322	B	427	SER	0	-0.005	-0.004	24.537	-0.012	-0.012	0.000	0.000	0.000	0.000
323	B	428	LYS	1	0.754	0.874	23.123	0.185	0.185	0.000	0.000	0.000	0.000
324	B	429	PHE	0	0.034	0.009	17.878	-0.025	-0.025	0.000	0.000	0.000	0.000
325	B	430	ALA	0	-0.008	-0.008	19.964	-0.032	-0.032	0.000	0.000	0.000	0.000
326	B	431	GLU	-1	-0.809	-0.897	21.340	-0.226	-0.226	0.000	0.000	0.000	0.000
327	B	432	ALA	0	-0.009	-0.007	16.934	-0.024	-0.024	0.000	0.000	0.000	0.000
328	B	433	LEU	0	0.012	0.001	16.045	-0.056	-0.056	0.000	0.000	0.000	0.000
329	B	434	GLU	-1	-0.795	-0.873	15.982	-0.346	-0.346	0.000	0.000	0.000	0.000
330	B	435	VAL	0	0.018	0.008	12.994	-0.020	-0.020	0.000	0.000	0.000	0.000
331	B	436	ILE	0	-0.046	-0.015	10.719	-0.073	-0.073	0.000	0.000	0.000	0.000
332	B	437	PRO	0	0.002	-0.003	13.174	-0.067	-0.067	0.000	0.000	0.000	0.000
333	B	438	VAL	0	0.010	0.013	15.880	0.000	0.000	0.000	0.000	0.000	0.000
334	B	439	ALA	0	0.048	0.029	11.250	-0.006	-0.006	0.000	0.000	0.000	0.000
335	B	440	LEU	0	-0.061	-0.018	11.269	-0.053	-0.053	0.000	0.000	0.000	0.000
336	B	441	ALA	0	0.014	0.003	13.679	0.013	0.013	0.000	0.000	0.000	0.000
337	B	442	GLU	-1	-0.888	-0.944	14.858	-0.545	-0.545	0.000	0.000	0.000	0.000
338	B	443	ASN	0	-0.082	-0.048	10.649	-0.035	-0.035	0.000	0.000	0.000	0.000
339	B	444	ALA	0	-0.071	-0.018	13.440	0.030	0.030	0.000	0.000	0.000	0.000
340	B	445	GLY	0	-0.040	-0.022	15.787	0.068	0.068	0.000	0.000	0.000	0.000
341	B	446	LEU	0	-0.073	-0.035	18.244	0.059	0.059	0.000	0.000	0.000	0.000
342	B	447	ASP	-1	-0.853	-0.934	20.293	-0.295	-0.295	0.000	0.000	0.000	0.000
343	B	448	PRO	0	0.036	0.003	19.189	0.004	0.004	0.000	0.000	0.000	0.000
344	B	449	ILE	0	-0.034	-0.014	21.232	0.010	0.010	0.000	0.000	0.000	0.000
345	B	450	ASP	-1	-0.904	-0.949	24.675	-0.221	-0.221	0.000	0.000	0.000	0.000
346	B	451	ILE	0	-0.018	-0.008	19.988	0.010	0.010	0.000	0.000	0.000	0.000
347	B	452	MET	0	-0.009	0.004	20.355	-0.007	-0.007	0.000	0.000	0.000	0.000
348	B	453	VAL	0	-0.038	-0.009	23.314	0.020	0.020	0.000	0.000	0.000	0.000
349	B	454	GLU	-1	-0.843	-0.908	25.741	-0.187	-0.187	0.000	0.000	0.000	0.000
350	B	455	LEU	0	-0.035	-0.015	20.069	0.011	0.011	0.000	0.000	0.000	0.000
351	B	456	ARG	1	0.825	0.871	24.114	0.255	0.255	0.000	0.000	0.000	0.000
352	B	457	SER	0	-0.023	0.009	26.481	0.021	0.021	0.000	0.000	0.000	0.000
353	B	458	GLN	0	0.007	-0.028	26.755	0.015	0.015	0.000	0.000	0.000	0.000
354	B	459	HIS	1	0.779	0.871	22.377	0.263	0.263	0.000	0.000	0.000	0.000
355	B	460	GLU	-1	-0.917	-0.964	27.183	-0.157	-0.157	0.000	0.000	0.000	0.000
356	B	461	LYS	1	0.760	0.895	30.177	0.167	0.167	0.000	0.000	0.000	0.000
357	B	462	GLY	0	-0.015	0.002	30.306	0.009	0.009	0.000	0.000	0.000	0.000
358	B	463	ASN	0	-0.054	-0.024	27.527	0.016	0.016	0.000	0.000	0.000	0.000
359	B	464	LYS	1	0.936	0.957	24.926	0.119	0.119	0.000	0.000	0.000	0.000
360	B	465	ASN	0	-0.032	-0.036	22.891	-0.024	-0.024	0.000	0.000	0.000	0.000
361	B	466	ALA	0	-0.001	0.031	22.819	-0.014	-0.014	0.000	0.000	0.000	0.000
362	B	467	GLY	0	0.053	0.007	19.643	-0.013	-0.013	0.000	0.000	0.000	0.000
363	B	468	LEU	0	-0.021	-0.012	16.730	0.028	0.028	0.000	0.000	0.000	0.000
364	B	469	ASN	0	0.020	-0.001	17.772	-0.075	-0.075	0.000	0.000	0.000	0.000
365	B	470	VAL	0	-0.004	-0.018	13.580	0.020	0.020	0.000	0.000	0.000	0.000
366	B	471	TYR	0	-0.031	-0.008	13.592	-0.016	-0.016	0.000	0.000	0.000	0.000
367	B	472	THR	0	-0.052	-0.049	18.789	0.012	0.012	0.000	0.000	0.000	0.000
368	B	473	GLY	0	0.000	0.011	20.592	0.023	0.023	0.000	0.000	0.000	0.000
369	B	474	GLU	-1	-0.899	-0.921	21.787	-0.210	-0.210	0.000	0.000	0.000	0.000
370	B	475	VAL	0	-0.013	-0.010	22.171	-0.032	-0.032	0.000	0.000	0.000	0.000
371	B	476	VAL	0	-0.008	-0.005	22.894	0.029	0.029	0.000	0.000	0.000	0.000
372	B	477	ASP	-1	-0.783	-0.895	23.517	-0.199	-0.199	0.000	0.000	0.000	0.000
373	B	478	MET	0	0.007	0.005	18.964	-0.012	-0.012	0.000	0.000	0.000	0.000
374	B	479	TRP	0	0.022	0.019	21.058	-0.007	-0.007	0.000	0.000	0.000	0.000
375	B	480	GLU	-1	-0.956	-0.990	23.283	-0.114	-0.114	0.000	0.000	0.000	0.000
376	B	481	ASN	0	-0.105	-0.056	21.235	0.006	0.006	0.000	0.000	0.000	0.000
377	B	482	ASP	-1	-0.882	-0.910	19.787	-0.165	-0.165	0.000	0.000	0.000	0.000
378	B	483	VAL	0	-0.003	0.000	15.136	-0.026	-0.026	0.000	0.000	0.000	0.000
379	B	484	ILE	0	-0.006	-0.011	17.067	-0.011	-0.011	0.000	0.000	0.000	0.000
380	B	485	GLU	-1	-0.835	-0.917	11.989	-0.715	-0.715	0.000	0.000	0.000	0.000
381	B	486	PRO	0	0.036	0.011	13.296	0.033	0.033	0.000	0.000	0.000	0.000
382	B	487	LEU	0	0.040	0.018	15.069	-0.048	-0.048	0.000	0.000	0.000	0.000
383	B	488	ARG	1	0.796	0.863	14.928	-0.102	-0.102	0.000	0.000	0.000	0.000
384	B	489	ILE	0	-0.007	-0.003	9.808	0.006	0.006	0.000	0.000	0.000	0.000
385	B	490	LYS	1	0.815	0.905	11.976	0.568	0.568	0.000	0.000	0.000	0.000
386	B	491	THR	0	-0.016	-0.022	13.629	-0.003	-0.003	0.000	0.000	0.000	0.000
387	B	492	GLN	0	-0.033	-0.016	12.360	0.014	0.014	0.000	0.000	0.000	0.000
388	B	493	ALA	0	-0.007	0.000	9.637	0.018	0.018	0.000	0.000	0.000	0.000
389	B	494	ILE	0	0.017	0.010	11.019	0.007	0.007	0.000	0.000	0.000	0.000
390	B	495	ASN	0	0.013	-0.006	14.139	0.008	0.008	0.000	0.000	0.000	0.000
391	B	496	ALA	0	-0.004	0.008	11.272	0.032	0.032	0.000	0.000	0.000	0.000
392	B	497	ALA	0	0.026	0.019	11.718	0.024	0.024	0.000	0.000	0.000	0.000
393	B	498	MET	0	-0.040	0.014	13.019	0.031	0.031	0.000	0.000	0.000	0.000
394	B	499	GLU	-1	-0.739	-0.859	16.107	-0.016	-0.016	0.000	0.000	0.000	0.000
395	B	500	ALA	0	-0.037	-0.008	13.158	0.029	0.029	0.000	0.000	0.000	0.000
396	B	501	THR	0	0.001	-0.019	15.199	0.002	0.002	0.000	0.000	0.000	0.000
397	B	502	VAL	0	-0.004	-0.012	17.195	0.015	0.015	0.000	0.000	0.000	0.000
398	B	503	MET	0	-0.067	-0.024	16.362	0.020	0.020	0.000	0.000	0.000	0.000
399	B	504	ILE	0	-0.021	-0.012	15.294	0.014	0.014	0.000	0.000	0.000	0.000
400	B	505	LEU	0	-0.008	0.008	19.708	0.003	0.003	0.000	0.000	0.000	0.000
401	B	506	ARG	1	0.791	0.894	22.668	0.039	0.039	0.000	0.000	0.000	0.000
402	B	507	ILE	0	-0.038	-0.003	21.223	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:81:VAL)