FMO DATABASE

FMODB ID: 8NJLY

Calculation Name: 2BMF-B-Xray372

Preferred Name: Genome polyprotein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2BMF

Chain ID: B

ChEMBL ID: CHEMBL3559678

UniProt ID: Q91H74

Base Structure: X-ray

Registration Date: 2023-09-26

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	443
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8452357.993821
FMO2-HF: Nuclear repulsion	8272852.141487
FMO2-HF: Total energy	-179505.852334
FMO2-MP2: Total energy	-180024.003255

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:168:ALA)

Summations of interaction energy for fragment #1(B:168:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.169	0.674	-0.012	-1.651	-1.18	0.005

Interaction energy analysis for fragmet #1(B:168:ALA)

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 : 0.008

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	170	ALA	0	0.040	0.033	3.688	-1.083	1.760	-0.012	-1.651	-1.180	0.005
4	B	171	SER	0	0.017	-0.004	6.336	0.067	0.067	0.000	0.000	0.000	0.000
5	B	172	ILE	0	0.038	0.006	8.853	0.077	0.077	0.000	0.000	0.000	0.000
6	B	173	GLU	-1	-0.904	-0.952	8.828	-1.322	-1.322	0.000	0.000	0.000	0.000
7	B	174	ASP	-1	-0.929	-0.957	9.720	-0.801	-0.801	0.000	0.000	0.000	0.000
8	B	175	ASN	0	-0.105	-0.059	11.563	0.188	0.188	0.000	0.000	0.000	0.000
9	B	176	PRO	0	-0.003	0.002	13.502	0.019	0.019	0.000	0.000	0.000	0.000
10	B	177	GLU	-1	-0.927	-0.952	15.228	-0.169	-0.169	0.000	0.000	0.000	0.000
11	B	178	ILE	0	-0.073	-0.026	17.092	-0.004	-0.004	0.000	0.000	0.000	0.000
12	B	179	GLU	-1	-0.853	-0.936	20.641	-0.114	-0.114	0.000	0.000	0.000	0.000
13	B	180	ASP	-1	-0.823	-0.916	23.671	-0.077	-0.077	0.000	0.000	0.000	0.000
14	B	181	ASP	-1	-0.874	-0.941	24.840	-0.071	-0.071	0.000	0.000	0.000	0.000
15	B	182	ILE	0	0.021	0.021	25.935	0.007	0.007	0.000	0.000	0.000	0.000
16	B	183	PHE	0	-0.053	-0.029	22.545	0.007	0.007	0.000	0.000	0.000	0.000
17	B	184	ARG	1	0.879	0.950	27.935	0.078	0.078	0.000	0.000	0.000	0.000
18	B	185	LYS	1	0.928	0.955	31.520	0.039	0.039	0.000	0.000	0.000	0.000
19	B	186	LYS	1	0.949	0.972	34.970	0.042	0.042	0.000	0.000	0.000	0.000
20	B	187	ARG	1	0.818	0.924	32.146	0.070	0.070	0.000	0.000	0.000	0.000
21	B	188	LEU	0	0.012	0.018	34.125	0.000	0.000	0.000	0.000	0.000	0.000
22	B	189	THR	0	0.004	-0.001	28.943	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	190	ILE	0	0.033	0.016	32.093	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	191	MET	0	-0.048	-0.024	24.495	-0.006	-0.006	0.000	0.000	0.000	0.000
25	B	192	ASP	-1	-0.874	-0.966	29.772	-0.138	-0.138	0.000	0.000	0.000	0.000
26	B	193	LEU	0	-0.080	-0.021	25.797	-0.007	-0.007	0.000	0.000	0.000	0.000
27	B	194	HIS	0	0.079	0.049	26.293	0.013	0.013	0.000	0.000	0.000	0.000
28	B	195	PRO	0	-0.003	-0.027	28.674	-0.014	-0.014	0.000	0.000	0.000	0.000
29	B	196	GLY	0	-0.005	-0.005	27.256	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	197	ALA	0	-0.050	0.005	24.256	-0.022	-0.022	0.000	0.000	0.000	0.000
31	B	198	GLY	0	0.059	0.024	22.019	-0.028	-0.028	0.000	0.000	0.000	0.000
32	B	199	LYS	1	0.923	0.943	21.647	0.148	0.148	0.000	0.000	0.000	0.000
33	B	200	THR	0	-0.004	-0.007	23.678	0.009	0.009	0.000	0.000	0.000	0.000
34	B	201	LYS	1	0.813	0.919	20.030	0.223	0.223	0.000	0.000	0.000	0.000
35	B	202	ARG	1	0.907	0.979	14.545	0.561	0.561	0.000	0.000	0.000	0.000
36	B	203	TYR	0	0.055	0.011	18.154	-0.016	-0.016	0.000	0.000	0.000	0.000
37	B	204	LEU	0	0.028	0.031	20.554	0.012	0.012	0.000	0.000	0.000	0.000
38	B	205	PRO	0	0.022	0.000	17.885	0.020	0.020	0.000	0.000	0.000	0.000
39	B	206	ALA	0	0.014	0.018	17.242	0.020	0.020	0.000	0.000	0.000	0.000
40	B	207	ILE	0	0.039	0.002	18.396	0.028	0.028	0.000	0.000	0.000	0.000
41	B	208	VAL	0	0.001	-0.003	21.768	0.024	0.024	0.000	0.000	0.000	0.000
42	B	209	ARG	1	0.849	0.926	15.238	0.313	0.313	0.000	0.000	0.000	0.000
43	B	210	GLU	-1	-0.794	-0.893	18.699	-0.092	-0.092	0.000	0.000	0.000	0.000
44	B	211	ALA	0	-0.008	0.002	20.795	0.019	0.019	0.000	0.000	0.000	0.000
45	B	212	ILE	0	-0.046	-0.033	22.049	0.017	0.017	0.000	0.000	0.000	0.000
46	B	213	LYS	1	0.840	0.926	18.135	0.067	0.067	0.000	0.000	0.000	0.000
47	B	214	ARG	1	0.870	0.939	21.654	0.101	0.101	0.000	0.000	0.000	0.000
48	B	215	GLY	0	-0.036	-0.005	24.957	0.004	0.004	0.000	0.000	0.000	0.000
49	B	216	LEU	0	-0.011	-0.002	27.136	0.002	0.002	0.000	0.000	0.000	0.000
50	B	217	ARG	1	0.813	0.926	28.947	0.032	0.032	0.000	0.000	0.000	0.000
51	B	218	THR	0	0.000	-0.022	27.681	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	219	LEU	0	-0.041	-0.011	30.469	0.004	0.004	0.000	0.000	0.000	0.000
53	B	220	ILE	0	0.032	0.027	26.506	-0.006	-0.006	0.000	0.000	0.000	0.000
54	B	221	LEU	0	-0.038	-0.033	30.765	0.006	0.006	0.000	0.000	0.000	0.000
55	B	222	ALA	0	0.057	0.018	31.636	-0.007	-0.007	0.000	0.000	0.000	0.000
56	B	223	PRO	0	0.010	0.025	32.824	0.009	0.009	0.000	0.000	0.000	0.000
57	B	224	THR	0	0.044	0.008	34.822	0.005	0.005	0.000	0.000	0.000	0.000
58	B	225	ARG	1	0.958	0.964	34.335	0.059	0.059	0.000	0.000	0.000	0.000
59	B	226	VAL	0	0.013	0.023	32.515	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	227	VAL	0	0.064	0.031	29.774	-0.005	-0.005	0.000	0.000	0.000	0.000
61	B	228	ALA	0	-0.022	-0.015	29.391	-0.008	-0.008	0.000	0.000	0.000	0.000
62	B	229	ALA	0	0.039	0.021	29.051	-0.003	-0.003	0.000	0.000	0.000	0.000
63	B	230	GLU	-1	-0.914	-0.954	25.775	-0.185	-0.185	0.000	0.000	0.000	0.000
64	B	231	MET	0	-0.046	-0.038	24.970	-0.012	-0.012	0.000	0.000	0.000	0.000
65	B	232	GLU	-1	-0.924	-0.972	24.158	-0.088	-0.088	0.000	0.000	0.000	0.000
66	B	233	GLU	-1	-0.975	-0.972	22.216	-0.196	-0.196	0.000	0.000	0.000	0.000
67	B	234	ALA	0	-0.023	-0.013	20.232	-0.014	-0.014	0.000	0.000	0.000	0.000
68	B	235	LEU	0	-0.067	-0.037	19.490	-0.022	-0.022	0.000	0.000	0.000	0.000
69	B	236	ARG	1	0.991	1.014	13.184	0.262	0.262	0.000	0.000	0.000	0.000
70	B	237	GLY	0	-0.042	-0.022	18.860	-0.012	-0.012	0.000	0.000	0.000	0.000
71	B	238	LEU	0	-0.046	-0.026	18.075	0.022	0.022	0.000	0.000	0.000	0.000
72	B	239	PRO	0	-0.025	-0.001	21.219	0.003	0.003	0.000	0.000	0.000	0.000
73	B	240	ILE	0	0.027	-0.003	23.747	-0.004	-0.004	0.000	0.000	0.000	0.000
74	B	241	ARG	1	0.872	0.964	27.191	0.034	0.034	0.000	0.000	0.000	0.000
75	B	242	TYR	0	0.108	0.043	25.116	-0.009	-0.009	0.000	0.000	0.000	0.000
76	B	243	GLN	0	-0.042	-0.015	31.910	0.010	0.010	0.000	0.000	0.000	0.000
77	B	252	THR	0	0.013	0.003	30.194	0.000	0.000	0.000	0.000	0.000	0.000
78	B	253	GLY	0	-0.052	-0.019	30.525	0.003	0.003	0.000	0.000	0.000	0.000
79	B	254	ARG	1	0.938	0.969	31.009	-0.020	-0.020	0.000	0.000	0.000	0.000
80	B	255	GLU	-1	-0.837	-0.923	27.855	-0.015	-0.015	0.000	0.000	0.000	0.000
81	B	256	ILE	0	-0.032	-0.013	27.273	0.000	0.000	0.000	0.000	0.000	0.000
82	B	257	VAL	0	0.040	0.011	25.805	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	258	ASP	-1	-0.772	-0.825	29.206	-0.038	-0.038	0.000	0.000	0.000	0.000
84	B	259	LEU	0	0.030	0.016	27.722	-0.006	-0.006	0.000	0.000	0.000	0.000
85	B	260	MET	0	-0.043	-0.021	31.553	0.008	0.008	0.000	0.000	0.000	0.000
86	B	261	CYS	0	-0.004	-0.003	34.268	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	262	HIS	0	0.063	0.040	34.875	0.011	0.011	0.000	0.000	0.000	0.000
88	B	263	ALA	0	0.082	0.028	38.535	0.004	0.004	0.000	0.000	0.000	0.000
89	B	264	THR	0	-0.051	-0.039	38.960	0.004	0.004	0.000	0.000	0.000	0.000
90	B	265	PHE	0	0.064	0.021	38.209	0.004	0.004	0.000	0.000	0.000	0.000
91	B	266	THR	0	0.072	0.026	40.268	0.003	0.003	0.000	0.000	0.000	0.000
92	B	267	MET	0	-0.040	-0.008	43.445	0.004	0.004	0.000	0.000	0.000	0.000
93	B	268	ARG	1	0.870	0.933	37.985	0.044	0.044	0.000	0.000	0.000	0.000
94	B	269	LEU	0	-0.019	0.014	42.270	0.002	0.002	0.000	0.000	0.000	0.000
95	B	270	LEU	0	-0.003	0.011	45.408	0.002	0.002	0.000	0.000	0.000	0.000
96	B	271	SER	0	-0.089	-0.027	46.992	0.003	0.003	0.000	0.000	0.000	0.000
97	B	272	PRO	0	-0.018	-0.036	49.125	0.000	0.000	0.000	0.000	0.000	0.000
98	B	273	ILE	0	-0.024	0.005	44.810	0.001	0.001	0.000	0.000	0.000	0.000
99	B	274	ARG	1	1.012	1.023	41.153	0.020	0.020	0.000	0.000	0.000	0.000
100	B	275	VAL	0	0.019	0.005	40.226	0.000	0.000	0.000	0.000	0.000	0.000
101	B	276	PRO	0	-0.077	-0.052	37.167	0.002	0.002	0.000	0.000	0.000	0.000
102	B	277	ASN	0	0.043	0.024	38.410	-0.004	-0.004	0.000	0.000	0.000	0.000
103	B	278	TYR	0	-0.099	-0.126	33.716	0.001	0.001	0.000	0.000	0.000	0.000
104	B	279	ASN	0	0.001	0.010	32.013	0.001	0.001	0.000	0.000	0.000	0.000
105	B	280	LEU	0	0.048	0.039	27.243	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	281	ILE	0	0.004	-0.002	31.620	0.002	0.002	0.000	0.000	0.000	0.000
107	B	282	ILE	0	0.008	0.004	26.834	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	283	MET	0	-0.046	-0.008	31.175	0.004	0.004	0.000	0.000	0.000	0.000
109	B	284	ASP	-1	-0.817	-0.931	29.640	-0.153	-0.153	0.000	0.000	0.000	0.000
110	B	285	GLU	-1	-0.886	-0.962	31.478	-0.131	-0.131	0.000	0.000	0.000	0.000
111	B	286	ALA	0	-0.044	-0.041	33.868	0.009	0.009	0.000	0.000	0.000	0.000
112	B	287	HIS	0	0.044	0.062	35.082	0.004	0.004	0.000	0.000	0.000	0.000
113	B	288	PHE	0	-0.045	-0.019	38.358	0.005	0.005	0.000	0.000	0.000	0.000
114	B	289	THR	0	0.054	0.031	40.256	0.002	0.002	0.000	0.000	0.000	0.000
115	B	290	ASP	-1	-0.879	-0.935	43.031	-0.058	-0.058	0.000	0.000	0.000	0.000
116	B	291	PRO	0	0.048	0.013	44.548	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	292	ALA	0	0.027	-0.002	43.612	0.001	0.001	0.000	0.000	0.000	0.000
118	B	293	SER	0	-0.041	-0.038	39.846	0.001	0.001	0.000	0.000	0.000	0.000
119	B	294	ILE	0	0.015	0.021	41.620	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	295	ALA	0	0.006	0.006	44.043	0.000	0.000	0.000	0.000	0.000	0.000
121	B	296	ALA	0	-0.033	-0.024	39.762	0.001	0.001	0.000	0.000	0.000	0.000
122	B	297	ARG	1	0.834	0.900	39.035	0.077	0.077	0.000	0.000	0.000	0.000
123	B	298	GLY	0	0.020	0.009	40.900	0.000	0.000	0.000	0.000	0.000	0.000
124	B	299	TYR	0	0.012	-0.005	40.714	0.003	0.003	0.000	0.000	0.000	0.000
125	B	300	ILE	0	-0.026	-0.021	36.209	0.002	0.002	0.000	0.000	0.000	0.000
126	B	301	SER	0	0.017	0.013	39.387	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	302	THR	0	0.064	0.037	40.775	0.002	0.002	0.000	0.000	0.000	0.000
128	B	303	ARG	1	0.774	0.877	39.415	0.042	0.042	0.000	0.000	0.000	0.000
129	B	304	VAL	0	0.003	0.005	36.397	0.002	0.002	0.000	0.000	0.000	0.000
130	B	305	GLU	-1	-0.911	-0.953	38.913	-0.050	-0.050	0.000	0.000	0.000	0.000
131	B	306	MET	0	-0.082	-0.035	42.088	0.003	0.003	0.000	0.000	0.000	0.000
132	B	307	GLY	0	-0.017	-0.007	39.648	0.003	0.003	0.000	0.000	0.000	0.000
133	B	308	GLU	-1	-0.876	-0.924	39.360	-0.029	-0.029	0.000	0.000	0.000	0.000
134	B	309	ALA	0	-0.106	-0.067	35.208	0.001	0.001	0.000	0.000	0.000	0.000
135	B	310	ALA	0	0.016	0.031	31.443	0.000	0.000	0.000	0.000	0.000	0.000
136	B	311	GLY	0	0.001	-0.016	33.166	0.001	0.001	0.000	0.000	0.000	0.000
137	B	312	ILE	0	0.009	0.008	27.260	-0.004	-0.004	0.000	0.000	0.000	0.000
138	B	313	PHE	0	-0.021	-0.009	31.442	0.002	0.002	0.000	0.000	0.000	0.000
139	B	314	MET	0	-0.014	-0.020	27.016	-0.011	-0.011	0.000	0.000	0.000	0.000
140	B	315	THR	0	-0.056	-0.065	31.128	0.005	0.005	0.000	0.000	0.000	0.000
141	B	316	ALA	0	0.033	0.038	32.009	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	317	THR	0	-0.032	-0.006	33.431	0.001	0.001	0.000	0.000	0.000	0.000
143	B	318	PRO	0	-0.002	0.009	35.317	0.007	0.007	0.000	0.000	0.000	0.000
144	B	319	PRO	0	0.035	-0.009	37.785	0.002	0.002	0.000	0.000	0.000	0.000
145	B	320	GLY	0	0.062	0.039	41.451	0.000	0.000	0.000	0.000	0.000	0.000
146	B	321	SER	0	-0.056	-0.024	38.978	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	322	ARG	1	0.973	0.980	41.284	0.084	0.084	0.000	0.000	0.000	0.000
148	B	323	ASP	-1	-0.853	-0.940	39.405	-0.105	-0.105	0.000	0.000	0.000	0.000
149	B	324	PRO	0	-0.010	0.004	40.507	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	325	PHE	0	-0.034	-0.035	39.545	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	326	PRO	0	0.005	0.023	35.104	-0.004	-0.004	0.000	0.000	0.000	0.000
152	B	327	GLN	0	0.018	-0.003	31.588	-0.007	-0.007	0.000	0.000	0.000	0.000
153	B	328	SER	0	-0.003	-0.021	30.993	0.004	0.004	0.000	0.000	0.000	0.000
154	B	329	ASN	0	-0.068	-0.021	25.395	0.003	0.003	0.000	0.000	0.000	0.000
155	B	330	ALA	0	0.023	0.024	28.093	-0.009	-0.009	0.000	0.000	0.000	0.000
156	B	331	PRO	0	-0.002	0.011	29.858	0.008	0.008	0.000	0.000	0.000	0.000
157	B	332	ILE	0	-0.007	0.002	33.513	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	333	MET	0	-0.053	-0.016	36.365	0.004	0.004	0.000	0.000	0.000	0.000
159	B	334	ASP	-1	-0.778	-0.890	39.770	-0.112	-0.112	0.000	0.000	0.000	0.000
160	B	335	GLU	-1	-0.858	-0.941	42.348	-0.081	-0.081	0.000	0.000	0.000	0.000
161	B	336	GLU	-1	-0.893	-0.933	45.889	-0.069	-0.069	0.000	0.000	0.000	0.000
162	B	337	ARG	1	0.823	0.890	45.686	0.082	0.082	0.000	0.000	0.000	0.000
163	B	338	GLU	-1	-0.911	-0.955	50.989	-0.054	-0.054	0.000	0.000	0.000	0.000
164	B	339	ILE	0	-0.072	-0.065	48.021	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	340	PRO	0	-0.008	0.017	51.528	0.002	0.002	0.000	0.000	0.000	0.000
166	B	341	GLU	-1	-0.873	-0.969	52.702	-0.062	-0.062	0.000	0.000	0.000	0.000
167	B	342	ARG	1	0.895	0.938	54.701	0.050	0.050	0.000	0.000	0.000	0.000
168	B	343	SER	0	-0.059	-0.027	55.397	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	344	TRP	0	0.058	0.021	50.669	0.001	0.001	0.000	0.000	0.000	0.000
170	B	345	ASN	0	-0.043	-0.024	57.250	0.000	0.000	0.000	0.000	0.000	0.000
171	B	346	SER	0	-0.004	-0.007	58.751	0.000	0.000	0.000	0.000	0.000	0.000
172	B	347	GLY	0	0.061	0.037	57.113	0.000	0.000	0.000	0.000	0.000	0.000
173	B	348	HIS	0	-0.022	-0.031	53.088	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	349	GLU	-1	-0.801	-0.904	52.091	-0.056	-0.056	0.000	0.000	0.000	0.000
175	B	350	TRP	0	-0.026	-0.008	46.305	-0.004	-0.004	0.000	0.000	0.000	0.000
176	B	351	VAL	0	-0.032	-0.013	47.053	-0.005	-0.005	0.000	0.000	0.000	0.000
177	B	352	THR	0	0.014	-0.029	46.522	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	353	ASP	-1	-0.844	-0.901	47.497	-0.065	-0.065	0.000	0.000	0.000	0.000
179	B	354	PHE	0	-0.102	-0.035	38.932	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	355	LYS	1	0.982	0.972	36.347	0.118	0.118	0.000	0.000	0.000	0.000
181	B	356	GLY	0	-0.043	-0.005	37.824	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	357	LYS	1	0.890	0.969	34.300	0.119	0.119	0.000	0.000	0.000	0.000
183	B	358	THR	0	0.005	0.009	37.926	-0.004	-0.004	0.000	0.000	0.000	0.000
184	B	359	VAL	0	-0.026	0.001	36.986	0.003	0.003	0.000	0.000	0.000	0.000
185	B	360	TRP	0	0.026	-0.002	40.200	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	361	PHE	0	0.001	-0.003	38.972	0.002	0.002	0.000	0.000	0.000	0.000
187	B	362	VAL	0	0.005	-0.005	44.699	0.003	0.003	0.000	0.000	0.000	0.000
188	B	363	PRO	0	0.058	0.026	47.947	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	364	SER	0	-0.012	-0.031	50.477	0.003	0.003	0.000	0.000	0.000	0.000
190	B	365	ILE	0	0.065	0.034	49.487	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	366	LYS	1	0.954	0.983	51.388	0.041	0.041	0.000	0.000	0.000	0.000
192	B	367	ALA	0	0.051	0.026	52.557	0.001	0.001	0.000	0.000	0.000	0.000
193	B	368	GLY	0	0.019	0.006	49.719	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	369	ASN	0	0.004	-0.015	50.407	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	370	ASP	-1	-0.884	-0.926	52.445	-0.048	-0.048	0.000	0.000	0.000	0.000
196	B	371	ILE	0	0.070	0.026	49.317	0.000	0.000	0.000	0.000	0.000	0.000
197	B	372	ALA	0	-0.012	0.002	49.026	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	373	ALA	0	-0.049	-0.035	50.072	0.000	0.000	0.000	0.000	0.000	0.000
199	B	374	CYS	0	-0.060	-0.011	53.105	0.001	0.001	0.000	0.000	0.000	0.000
200	B	375	LEU	0	0.039	0.025	46.929	0.000	0.000	0.000	0.000	0.000	0.000
201	B	376	ARG	1	0.867	0.946	47.015	0.057	0.057	0.000	0.000	0.000	0.000
202	B	377	LYS	1	0.918	0.971	50.598	0.045	0.045	0.000	0.000	0.000	0.000
203	B	378	ASN	0	-0.001	0.002	50.761	0.001	0.001	0.000	0.000	0.000	0.000
204	B	379	GLY	0	-0.014	0.002	50.030	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	380	LYS	1	0.877	0.960	44.663	0.072	0.072	0.000	0.000	0.000	0.000
206	B	381	LYS	1	0.928	0.965	40.908	0.076	0.076	0.000	0.000	0.000	0.000
207	B	382	VAL	0	-0.021	-0.023	43.487	-0.004	-0.004	0.000	0.000	0.000	0.000
208	B	383	ILE	0	-0.030	-0.011	39.094	0.004	0.004	0.000	0.000	0.000	0.000
209	B	384	GLN	0	-0.027	-0.025	42.897	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	385	LEU	0	0.026	0.018	38.630	0.000	0.000	0.000	0.000	0.000	0.000
211	B	386	SER	0	0.051	0.009	43.305	0.001	0.001	0.000	0.000	0.000	0.000
212	B	387	ARG	1	0.966	0.966	43.702	0.065	0.065	0.000	0.000	0.000	0.000
213	B	388	LYS	1	0.924	0.968	43.788	0.046	0.046	0.000	0.000	0.000	0.000
214	B	389	THR	0	0.029	0.023	43.868	0.002	0.002	0.000	0.000	0.000	0.000
215	B	390	PHE	0	-0.014	-0.013	35.931	0.000	0.000	0.000	0.000	0.000	0.000
216	B	391	ASP	-1	-0.898	-0.975	37.656	-0.076	-0.076	0.000	0.000	0.000	0.000
217	B	392	SER	0	0.021	0.021	38.246	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	393	GLU	-1	-0.930	-0.955	40.186	-0.064	-0.064	0.000	0.000	0.000	0.000
219	B	394	TYR	0	-0.023	-0.016	32.044	-0.004	-0.004	0.000	0.000	0.000	0.000
220	B	395	ILE	0	0.034	0.031	32.156	-0.007	-0.007	0.000	0.000	0.000	0.000
221	B	396	LYS	1	0.990	0.997	34.690	0.063	0.063	0.000	0.000	0.000	0.000
222	B	397	THR	0	-0.081	-0.057	35.291	-0.003	-0.003	0.000	0.000	0.000	0.000
223	B	398	ARG	1	0.945	0.966	26.522	0.141	0.141	0.000	0.000	0.000	0.000
224	B	399	THR	0	-0.015	-0.005	31.741	-0.004	-0.004	0.000	0.000	0.000	0.000
225	B	400	ASN	0	-0.035	-0.014	33.864	0.003	0.003	0.000	0.000	0.000	0.000
226	B	401	ASP	-1	-0.929	-0.968	35.323	-0.110	-0.110	0.000	0.000	0.000	0.000
227	B	402	TRP	0	-0.098	-0.052	35.147	0.006	0.006	0.000	0.000	0.000	0.000
228	B	403	ASP	-1	-0.769	-0.880	38.586	-0.085	-0.085	0.000	0.000	0.000	0.000
229	B	404	PHE	0	-0.013	-0.024	40.687	-0.004	-0.004	0.000	0.000	0.000	0.000
230	B	405	VAL	0	-0.014	0.004	37.841	0.003	0.003	0.000	0.000	0.000	0.000
231	B	406	VAL	0	-0.016	-0.002	41.293	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	407	THR	0	-0.031	-0.020	41.135	0.001	0.001	0.000	0.000	0.000	0.000
233	B	408	THR	0	0.010	0.020	43.839	0.001	0.001	0.000	0.000	0.000	0.000
234	B	409	ASP	-1	-0.791	-0.928	43.350	-0.075	-0.075	0.000	0.000	0.000	0.000
235	B	410	ILE	0	-0.055	0.000	40.735	-0.003	-0.003	0.000	0.000	0.000	0.000
236	B	411	SER	0	-0.017	-0.020	38.114	-0.003	-0.003	0.000	0.000	0.000	0.000
237	B	412	GLU	-1	-0.823	-0.892	37.281	-0.094	-0.094	0.000	0.000	0.000	0.000
238	B	413	MET	0	-0.032	-0.008	36.155	-0.004	-0.004	0.000	0.000	0.000	0.000
239	B	414	GLY	0	0.009	0.019	32.082	0.003	0.003	0.000	0.000	0.000	0.000
240	B	415	ALA	0	-0.059	-0.010	31.748	-0.007	-0.007	0.000	0.000	0.000	0.000
241	B	416	ASN	0	-0.028	0.004	28.752	-0.004	-0.004	0.000	0.000	0.000	0.000
242	B	417	PHE	0	0.077	0.032	31.745	0.007	0.007	0.000	0.000	0.000	0.000
243	B	418	LYS	1	0.927	0.975	28.984	0.139	0.139	0.000	0.000	0.000	0.000
244	B	419	ALA	0	-0.052	-0.045	31.448	0.009	0.009	0.000	0.000	0.000	0.000
245	B	420	GLU	-1	-0.830	-0.907	33.240	-0.146	-0.146	0.000	0.000	0.000	0.000
246	B	421	ARG	1	0.867	0.925	35.642	0.091	0.091	0.000	0.000	0.000	0.000
247	B	422	VAL	0	-0.028	0.013	37.902	0.003	0.003	0.000	0.000	0.000	0.000
248	B	423	ILE	0	-0.003	0.005	40.406	0.001	0.001	0.000	0.000	0.000	0.000
249	B	424	ASP	-1	-0.721	-0.853	43.391	-0.085	-0.085	0.000	0.000	0.000	0.000
250	B	425	PRO	0	-0.025	0.008	45.408	0.000	0.000	0.000	0.000	0.000	0.000
251	B	426	ARG	1	0.892	0.952	44.304	0.087	0.087	0.000	0.000	0.000	0.000
252	B	427	ARG	1	0.919	0.978	48.248	0.060	0.060	0.000	0.000	0.000	0.000
253	B	428	CYS	0	-0.059	-0.031	48.623	-0.002	-0.002	0.000	0.000	0.000	0.000
254	B	429	MET	0	-0.019	0.012	50.528	0.002	0.002	0.000	0.000	0.000	0.000
255	B	430	LYS	1	0.948	0.974	51.295	0.050	0.050	0.000	0.000	0.000	0.000
256	B	431	PRO	0	-0.033	-0.010	51.775	0.002	0.002	0.000	0.000	0.000	0.000
257	B	432	VAL	0	0.067	0.020	54.880	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	433	ILE	0	0.024	0.007	57.231	0.001	0.001	0.000	0.000	0.000	0.000
259	B	434	LEU	0	-0.027	-0.021	60.091	0.000	0.000	0.000	0.000	0.000	0.000
260	B	435	THR	0	0.016	-0.001	63.651	0.001	0.001	0.000	0.000	0.000	0.000
261	B	436	ASP	-1	-0.914	-0.942	65.721	-0.029	-0.029	0.000	0.000	0.000	0.000
262	B	437	GLY	0	-0.062	-0.027	68.864	0.000	0.000	0.000	0.000	0.000	0.000
263	B	438	GLU	-1	-0.932	-0.965	68.142	-0.026	-0.026	0.000	0.000	0.000	0.000
264	B	439	GLU	-1	-0.851	-0.919	62.163	-0.033	-0.033	0.000	0.000	0.000	0.000
265	B	440	ARG	1	0.943	0.971	63.044	0.032	0.032	0.000	0.000	0.000	0.000
266	B	441	VAL	0	-0.011	0.008	56.644	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	442	ILE	0	-0.020	-0.013	59.584	0.001	0.001	0.000	0.000	0.000	0.000
268	B	443	LEU	0	-0.016	-0.019	54.197	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	444	ALA	0	0.013	0.007	56.773	0.001	0.001	0.000	0.000	0.000	0.000
270	B	445	GLY	0	0.012	-0.008	56.502	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	446	PRO	0	-0.012	-0.018	54.691	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	447	MET	0	0.001	0.006	53.276	0.002	0.002	0.000	0.000	0.000	0.000
273	B	448	PRO	0	0.030	0.020	51.605	-0.002	-0.002	0.000	0.000	0.000	0.000
274	B	449	VAL	0	-0.012	0.003	45.911	0.001	0.001	0.000	0.000	0.000	0.000
275	B	450	THR	0	0.051	0.027	44.832	0.001	0.001	0.000	0.000	0.000	0.000
276	B	451	HIS	0	0.115	0.040	44.414	-0.003	-0.003	0.000	0.000	0.000	0.000
277	B	452	SER	0	0.050	0.009	40.957	-0.005	-0.005	0.000	0.000	0.000	0.000
278	B	453	SER	0	-0.045	-0.030	40.511	-0.004	-0.004	0.000	0.000	0.000	0.000
279	B	454	ALA	0	0.019	0.009	41.783	-0.003	-0.003	0.000	0.000	0.000	0.000
280	B	455	ALA	0	0.030	0.017	38.292	-0.004	-0.004	0.000	0.000	0.000	0.000
281	B	456	GLN	0	-0.045	-0.031	34.868	-0.012	-0.012	0.000	0.000	0.000	0.000
282	B	457	ARG	1	0.749	0.869	37.256	0.076	0.076	0.000	0.000	0.000	0.000
283	B	458	ARG	1	0.843	0.910	36.620	0.122	0.122	0.000	0.000	0.000	0.000
284	B	459	GLY	0	0.008	0.008	34.714	-0.006	-0.006	0.000	0.000	0.000	0.000
285	B	460	ARG	1	0.765	0.878	33.187	0.122	0.122	0.000	0.000	0.000	0.000
286	B	461	VAL	0	-0.066	-0.027	32.974	-0.006	-0.006	0.000	0.000	0.000	0.000
287	B	462	GLY	0	0.046	0.015	32.095	-0.002	-0.002	0.000	0.000	0.000	0.000
288	B	463	ARG	1	0.912	0.944	27.353	0.190	0.190	0.000	0.000	0.000	0.000
289	B	464	ASN	0	-0.027	-0.005	25.261	-0.034	-0.034	0.000	0.000	0.000	0.000
290	B	465	PRO	0	0.068	0.011	23.509	0.013	0.013	0.000	0.000	0.000	0.000
291	B	466	LYS	1	0.901	0.965	24.239	0.223	0.223	0.000	0.000	0.000	0.000
292	B	467	ASN	0	-0.088	-0.054	26.074	0.013	0.013	0.000	0.000	0.000	0.000
293	B	468	GLU	-1	-0.854	-0.931	29.676	-0.202	-0.202	0.000	0.000	0.000	0.000
294	B	469	ASN	0	-0.047	-0.020	32.139	0.010	0.010	0.000	0.000	0.000	0.000
295	B	470	ASP	-1	-0.788	-0.878	32.614	-0.155	-0.155	0.000	0.000	0.000	0.000
296	B	471	GLN	0	-0.020	-0.013	35.587	0.008	0.008	0.000	0.000	0.000	0.000
297	B	472	TYR	0	-0.042	-0.034	39.052	0.000	0.000	0.000	0.000	0.000	0.000
298	B	473	ILE	0	0.007	0.010	40.944	0.002	0.002	0.000	0.000	0.000	0.000
299	B	474	TYR	0	-0.027	-0.021	44.614	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	475	MET	0	0.059	0.060	46.820	0.002	0.002	0.000	0.000	0.000	0.000
301	B	476	GLY	0	-0.039	-0.001	50.441	0.000	0.000	0.000	0.000	0.000	0.000
302	B	477	GLU	-1	-0.930	-0.983	50.139	-0.070	-0.070	0.000	0.000	0.000	0.000
303	B	478	PRO	0	-0.071	-0.045	46.622	0.002	0.002	0.000	0.000	0.000	0.000
304	B	479	LEU	0	0.004	-0.004	49.589	0.002	0.002	0.000	0.000	0.000	0.000
305	B	480	GLU	-1	-0.938	-0.955	48.218	-0.070	-0.070	0.000	0.000	0.000	0.000
306	B	481	ASN	0	0.012	-0.012	50.844	0.003	0.003	0.000	0.000	0.000	0.000
307	B	482	ASP	-1	-0.975	-0.957	48.490	-0.061	-0.061	0.000	0.000	0.000	0.000
308	B	483	GLU	-1	-0.764	-0.906	51.868	-0.051	-0.051	0.000	0.000	0.000	0.000
309	B	484	ASP	-1	-0.932	-0.952	54.147	-0.046	-0.046	0.000	0.000	0.000	0.000
310	B	485	CYS	0	-0.102	-0.033	50.119	0.001	0.001	0.000	0.000	0.000	0.000
311	B	486	ALA	0	0.007	-0.014	53.597	0.000	0.000	0.000	0.000	0.000	0.000
312	B	487	HIS	0	-0.031	-0.042	48.254	0.000	0.000	0.000	0.000	0.000	0.000
313	B	488	TRP	0	0.073	0.048	45.973	0.000	0.000	0.000	0.000	0.000	0.000
314	B	489	LYS	1	1.015	1.002	51.311	0.040	0.040	0.000	0.000	0.000	0.000
315	B	490	GLU	-1	-0.765	-0.880	51.539	-0.044	-0.044	0.000	0.000	0.000	0.000
316	B	491	ALA	0	0.019	0.004	48.072	0.001	0.001	0.000	0.000	0.000	0.000
317	B	492	LYS	1	0.912	0.985	49.656	0.038	0.038	0.000	0.000	0.000	0.000
318	B	493	MET	0	-0.039	-0.005	52.172	0.001	0.001	0.000	0.000	0.000	0.000
319	B	494	LEU	0	-0.063	-0.023	47.181	0.002	0.002	0.000	0.000	0.000	0.000
320	B	495	LEU	0	0.028	-0.001	46.432	0.001	0.001	0.000	0.000	0.000	0.000
321	B	496	ASP	-1	-0.746	-0.859	49.901	-0.034	-0.034	0.000	0.000	0.000	0.000
322	B	497	ASN	0	-0.150	-0.097	52.137	0.004	0.004	0.000	0.000	0.000	0.000
323	B	498	ILE	0	0.023	0.016	45.973	0.001	0.001	0.000	0.000	0.000	0.000
324	B	499	ASN	0	-0.049	-0.019	49.057	0.002	0.002	0.000	0.000	0.000	0.000
325	B	500	THR	0	0.041	0.031	45.198	0.000	0.000	0.000	0.000	0.000	0.000
326	B	501	PRO	0	-0.085	-0.031	44.199	0.001	0.001	0.000	0.000	0.000	0.000
327	B	502	GLU	-1	-0.792	-0.921	44.871	-0.026	-0.026	0.000	0.000	0.000	0.000
328	B	503	GLY	0	-0.072	-0.029	48.879	0.001	0.001	0.000	0.000	0.000	0.000
329	B	504	ILE	0	-0.032	-0.011	47.696	0.000	0.000	0.000	0.000	0.000	0.000
330	B	505	ILE	0	-0.015	-0.019	50.080	0.000	0.000	0.000	0.000	0.000	0.000
331	B	506	PRO	0	-0.048	-0.022	46.160	-0.001	-0.001	0.000	0.000	0.000	0.000
332	B	507	SER	0	0.062	0.046	47.286	0.000	0.000	0.000	0.000	0.000	0.000
333	B	508	MET	0	0.006	-0.015	46.249	-0.003	-0.003	0.000	0.000	0.000	0.000
334	B	509	PHE	0	0.002	0.008	39.055	0.000	0.000	0.000	0.000	0.000	0.000
335	B	510	GLU	-1	-0.886	-0.967	43.448	-0.064	-0.064	0.000	0.000	0.000	0.000
336	B	511	PRO	0	0.047	0.023	41.669	0.002	0.002	0.000	0.000	0.000	0.000
337	B	512	GLU	-1	-0.855	-0.943	43.385	-0.071	-0.071	0.000	0.000	0.000	0.000
338	B	513	ARG	1	0.850	0.937	46.155	0.054	0.054	0.000	0.000	0.000	0.000
339	B	514	GLU	-1	-0.947	-0.973	49.091	-0.055	-0.055	0.000	0.000	0.000	0.000
340	B	515	LYS	1	0.890	0.954	48.435	0.062	0.062	0.000	0.000	0.000	0.000
341	B	516	VAL	0	-0.112	-0.049	52.023	0.002	0.002	0.000	0.000	0.000	0.000
342	B	517	ASP	-1	-0.849	-0.935	54.402	-0.037	-0.037	0.000	0.000	0.000	0.000
343	B	518	ALA	0	-0.006	-0.019	55.908	-0.001	-0.001	0.000	0.000	0.000	0.000
344	B	519	ILE	0	-0.049	-0.010	57.538	0.001	0.001	0.000	0.000	0.000	0.000
345	B	520	ASP	-1	-0.917	-0.975	53.485	-0.036	-0.036	0.000	0.000	0.000	0.000
346	B	521	GLY	0	0.029	0.017	56.285	0.002	0.002	0.000	0.000	0.000	0.000
347	B	522	GLU	-1	-0.944	-0.979	57.738	-0.031	-0.031	0.000	0.000	0.000	0.000
348	B	523	TYR	0	-0.005	-0.006	55.952	0.000	0.000	0.000	0.000	0.000	0.000
349	B	524	ARG	1	0.821	0.915	53.593	0.028	0.028	0.000	0.000	0.000	0.000
350	B	525	LEU	0	0.030	0.034	56.930	0.001	0.001	0.000	0.000	0.000	0.000
351	B	526	ARG	1	0.978	0.963	58.160	0.019	0.019	0.000	0.000	0.000	0.000
352	B	527	GLY	0	-0.037	-0.030	56.879	0.000	0.000	0.000	0.000	0.000	0.000
353	B	528	GLU	-1	-0.871	-0.939	57.151	-0.019	-0.019	0.000	0.000	0.000	0.000
354	B	529	ALA	0	0.065	0.039	58.790	-0.001	-0.001	0.000	0.000	0.000	0.000
355	B	530	ARG	1	0.895	0.952	52.838	0.026	0.026	0.000	0.000	0.000	0.000
356	B	531	LYS	1	0.950	0.969	54.114	0.018	0.018	0.000	0.000	0.000	0.000
357	B	532	THR	0	-0.005	0.016	54.662	0.000	0.000	0.000	0.000	0.000	0.000
358	B	533	PHE	0	0.001	0.004	53.171	-0.001	-0.001	0.000	0.000	0.000	0.000
359	B	534	VAL	0	0.025	0.002	49.528	-0.002	-0.002	0.000	0.000	0.000	0.000
360	B	535	ASP	-1	-0.936	-0.965	51.352	-0.027	-0.027	0.000	0.000	0.000	0.000
361	B	536	LEU	0	-0.052	-0.034	53.026	-0.001	-0.001	0.000	0.000	0.000	0.000
362	B	537	MET	0	-0.027	0.012	49.063	-0.001	-0.001	0.000	0.000	0.000	0.000
363	B	538	ARG	1	0.908	0.945	41.718	0.044	0.044	0.000	0.000	0.000	0.000
364	B	539	ARG	1	0.891	0.951	48.969	0.024	0.024	0.000	0.000	0.000	0.000
365	B	540	GLY	0	-0.002	-0.004	51.574	0.000	0.000	0.000	0.000	0.000	0.000
366	B	541	ASP	-1	-0.865	-0.897	49.630	-0.038	-0.038	0.000	0.000	0.000	0.000
367	B	542	LEU	0	-0.056	-0.026	51.650	-0.001	-0.001	0.000	0.000	0.000	0.000
368	B	543	PRO	0	-0.015	-0.011	51.984	-0.001	-0.001	0.000	0.000	0.000	0.000
369	B	544	VAL	0	0.032	0.012	50.195	0.002	0.002	0.000	0.000	0.000	0.000
370	B	545	TRP	0	-0.012	-0.036	53.067	0.002	0.002	0.000	0.000	0.000	0.000
371	B	546	LEU	0	-0.011	-0.002	56.462	0.002	0.002	0.000	0.000	0.000	0.000
372	B	547	ALA	0	-0.015	-0.005	54.760	0.002	0.002	0.000	0.000	0.000	0.000
373	B	548	TYR	0	0.005	-0.005	56.385	0.002	0.002	0.000	0.000	0.000	0.000
374	B	549	ARG	1	0.923	0.961	57.886	0.032	0.032	0.000	0.000	0.000	0.000
375	B	550	VAL	0	-0.024	0.009	60.245	0.001	0.001	0.000	0.000	0.000	0.000
376	B	551	ALA	0	0.018	-0.002	58.485	0.001	0.001	0.000	0.000	0.000	0.000
377	B	552	ALA	0	-0.073	-0.039	60.560	0.001	0.001	0.000	0.000	0.000	0.000
378	B	553	GLU	-1	-0.919	-0.941	62.379	-0.022	-0.022	0.000	0.000	0.000	0.000
379	B	554	GLY	0	-0.082	-0.038	64.123	0.001	0.001	0.000	0.000	0.000	0.000
380	B	555	ILE	0	-0.041	-0.019	63.783	0.001	0.001	0.000	0.000	0.000	0.000
381	B	556	ASN	0	0.036	0.014	62.348	-0.001	-0.001	0.000	0.000	0.000	0.000
382	B	557	TYR	0	0.039	-0.013	55.502	0.000	0.000	0.000	0.000	0.000	0.000
383	B	558	ALA	0	-0.028	-0.025	60.186	-0.001	-0.001	0.000	0.000	0.000	0.000
384	B	559	ASP	-1	-0.808	-0.867	62.195	-0.019	-0.019	0.000	0.000	0.000	0.000
385	B	560	ARG	1	0.827	0.904	58.259	0.024	0.024	0.000	0.000	0.000	0.000
386	B	561	ARG	1	0.862	0.896	65.007	0.017	0.017	0.000	0.000	0.000	0.000
387	B	562	TRP	0	0.062	0.042	60.533	0.000	0.000	0.000	0.000	0.000	0.000
388	B	563	CYS	0	-0.054	-0.008	62.942	-0.001	-0.001	0.000	0.000	0.000	0.000
389	B	564	PHE	0	-0.019	-0.037	65.800	0.000	0.000	0.000	0.000	0.000	0.000
390	B	565	ASP	-1	-0.810	-0.868	69.368	-0.021	-0.021	0.000	0.000	0.000	0.000
391	B	566	GLY	0	0.097	0.059	69.853	0.000	0.000	0.000	0.000	0.000	0.000
392	B	567	VAL	0	0.007	0.007	70.759	0.001	0.001	0.000	0.000	0.000	0.000
393	B	568	LYS	1	0.907	0.918	72.024	0.020	0.020	0.000	0.000	0.000	0.000
394	B	569	ASN	0	0.049	0.016	71.073	0.000	0.000	0.000	0.000	0.000	0.000
395	B	570	ASN	0	-0.069	-0.010	67.474	-0.001	-0.001	0.000	0.000	0.000	0.000
396	B	571	GLN	0	-0.005	0.002	67.595	0.000	0.000	0.000	0.000	0.000	0.000
397	B	572	ILE	0	-0.004	-0.001	63.073	-0.001	-0.001	0.000	0.000	0.000	0.000
398	B	573	LEU	0	-0.002	-0.016	66.686	0.001	0.001	0.000	0.000	0.000	0.000
399	B	574	GLU	-1	-0.909	-0.947	62.706	-0.032	-0.032	0.000	0.000	0.000	0.000
400	B	575	GLU	-1	-0.941	-0.973	64.196	-0.031	-0.031	0.000	0.000	0.000	0.000
401	B	576	ASN	0	-0.079	-0.053	66.872	0.000	0.000	0.000	0.000	0.000	0.000
402	B	577	VAL	0	0.014	0.024	68.967	0.001	0.001	0.000	0.000	0.000	0.000
403	B	578	GLU	-1	-0.960	-0.988	68.904	-0.023	-0.023	0.000	0.000	0.000	0.000
404	B	579	VAL	0	-0.003	0.011	64.723	0.001	0.001	0.000	0.000	0.000	0.000
405	B	580	GLU	-1	-0.884	-0.957	67.983	-0.020	-0.020	0.000	0.000	0.000	0.000
406	B	581	ILE	0	-0.038	-0.022	63.810	-0.001	-0.001	0.000	0.000	0.000	0.000
407	B	582	TRP	0	0.016	0.007	66.733	0.001	0.001	0.000	0.000	0.000	0.000
408	B	583	THR	0	-0.006	-0.022	66.243	-0.001	-0.001	0.000	0.000	0.000	0.000
409	B	584	LYS	1	0.874	0.949	62.467	0.019	0.019	0.000	0.000	0.000	0.000
410	B	585	GLU	-1	-0.924	-0.967	66.198	-0.017	-0.017	0.000	0.000	0.000	0.000
411	B	586	GLY	0	-0.035	-0.006	69.367	0.001	0.001	0.000	0.000	0.000	0.000
412	B	587	GLU	-1	-0.869	-0.931	70.833	-0.017	-0.017	0.000	0.000	0.000	0.000
413	B	588	ARG	1	0.856	0.927	70.651	0.019	0.019	0.000	0.000	0.000	0.000
414	B	589	LYS	1	0.899	0.954	70.366	0.019	0.019	0.000	0.000	0.000	0.000
415	B	590	LYS	1	0.955	0.989	69.793	0.020	0.020	0.000	0.000	0.000	0.000
416	B	591	LEU	0	-0.015	0.004	62.924	0.000	0.000	0.000	0.000	0.000	0.000
417	B	592	LYS	1	0.893	0.962	67.595	0.022	0.022	0.000	0.000	0.000	0.000
418	B	593	PRO	0	-0.025	0.006	63.717	0.001	0.001	0.000	0.000	0.000	0.000
419	B	594	ARG	1	0.863	0.882	66.139	0.022	0.022	0.000	0.000	0.000	0.000
420	B	595	TRP	0	0.047	0.032	62.951	0.000	0.000	0.000	0.000	0.000	0.000
421	B	596	LEU	0	0.013	0.001	63.280	0.000	0.000	0.000	0.000	0.000	0.000
422	B	597	ASP	-1	-0.698	-0.858	56.904	-0.041	-0.041	0.000	0.000	0.000	0.000
423	B	598	ALA	0	0.047	0.021	58.573	0.000	0.000	0.000	0.000	0.000	0.000
424	B	599	ARG	1	0.714	0.852	52.048	0.044	0.044	0.000	0.000	0.000	0.000
425	B	600	ILE	0	-0.024	-0.010	54.770	-0.001	-0.001	0.000	0.000	0.000	0.000
426	B	601	TYR	0	-0.002	-0.011	57.089	0.001	0.001	0.000	0.000	0.000	0.000
427	B	602	SER	0	-0.055	-0.039	56.255	0.000	0.000	0.000	0.000	0.000	0.000
428	B	603	ASP	-1	-0.882	-0.946	52.165	-0.048	-0.048	0.000	0.000	0.000	0.000
429	B	604	PRO	0	0.022	0.015	54.870	0.001	0.001	0.000	0.000	0.000	0.000
430	B	605	LEU	0	0.003	-0.004	49.164	0.002	0.002	0.000	0.000	0.000	0.000
431	B	606	ALA	0	0.009	0.008	53.459	0.001	0.001	0.000	0.000	0.000	0.000
432	B	607	LEU	0	0.030	0.026	54.356	0.002	0.002	0.000	0.000	0.000	0.000
433	B	608	LYS	1	0.910	0.953	54.414	0.035	0.035	0.000	0.000	0.000	0.000
434	B	609	GLU	-1	-0.889	-0.953	50.518	-0.041	-0.041	0.000	0.000	0.000	0.000
435	B	610	PHE	0	0.062	0.025	55.325	0.002	0.002	0.000	0.000	0.000	0.000
436	B	611	LYS	1	0.930	0.970	57.997	0.031	0.031	0.000	0.000	0.000	0.000
437	B	612	GLU	-1	-0.958	-0.973	56.104	-0.027	-0.027	0.000	0.000	0.000	0.000
438	B	613	PHE	0	-0.031	-0.024	56.854	0.001	0.001	0.000	0.000	0.000	0.000
439	B	614	ALA	0	0.015	0.006	58.907	0.001	0.001	0.000	0.000	0.000	0.000
440	B	615	ALA	0	-0.029	-0.005	62.057	0.001	0.001	0.000	0.000	0.000	0.000
441	B	616	GLY	0	0.010	-0.013	61.532	0.001	0.001	0.000	0.000	0.000	0.000
442	B	617	ARG	1	0.888	0.947	58.912	0.022	0.022	0.000	0.000	0.000	0.000
443	B	618	LYS	1	0.895	0.975	52.822	0.033	0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:168:ALA)