FMO DATABASE

FMODB ID: N234Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8453220.450088
FMO2-HF: Nuclear repulsion	8273711.563554
FMO2-HF: Total energy	-179508.886534
FMO2-MP2: Total energy	-180026.862014

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.
-1.812	1.031	-0.017	-1.625	-1.201	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 : 0.014 / q_NPA : 0.009

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	0.044	0.038	3.775	-1.143	1.700	-0.017	-1.625	-1.201	0.005
4	B	171	SER	0	0.048	0.007	6.421	0.077	0.077	0.000	0.000	0.000	0.000
5	B	172	ILE	0	-0.009	-0.009	8.937	0.074	0.074	0.000	0.000	0.000	0.000
6	B	173	GLU	-1	-0.866	-0.935	8.779	-1.312	-1.312	0.000	0.000	0.000	0.000
7	B	174	ASP	-1	-0.889	-0.936	10.459	-0.419	-0.419	0.000	0.000	0.000	0.000
8	B	175	ASN	0	-0.050	-0.019	11.373	0.174	0.174	0.000	0.000	0.000	0.000
9	B	176	PRO	0	0.008	0.008	13.589	0.018	0.018	0.000	0.000	0.000	0.000
10	B	177	GLU	-1	-0.930	-0.951	15.316	-0.160	-0.160	0.000	0.000	0.000	0.000
11	B	178	ILE	0	-0.062	-0.031	17.172	-0.005	-0.005	0.000	0.000	0.000	0.000
12	B	179	GLU	-1	-0.872	-0.945	20.722	-0.107	-0.107	0.000	0.000	0.000	0.000
13	B	180	ASP	-1	-0.782	-0.871	23.748	-0.069	-0.069	0.000	0.000	0.000	0.000
14	B	181	ASP	-1	-0.819	-0.896	24.910	-0.064	-0.064	0.000	0.000	0.000	0.000
15	B	182	ILE	0	0.011	0.016	25.826	0.006	0.006	0.000	0.000	0.000	0.000
16	B	183	PHE	0	-0.036	-0.020	22.638	0.005	0.005	0.000	0.000	0.000	0.000
17	B	184	ARG	1	0.794	0.886	28.100	0.074	0.074	0.000	0.000	0.000	0.000
18	B	185	LYS	1	0.877	0.932	31.590	0.032	0.032	0.000	0.000	0.000	0.000
19	B	186	LYS	1	0.914	0.964	35.042	0.039	0.039	0.000	0.000	0.000	0.000
20	B	187	ARG	1	0.810	0.905	32.255	0.063	0.063	0.000	0.000	0.000	0.000
21	B	188	LEU	0	0.003	0.008	34.205	0.000	0.000	0.000	0.000	0.000	0.000
22	B	189	THR	0	0.001	0.004	28.900	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	190	ILE	0	0.024	0.005	32.181	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	191	MET	0	-0.038	-0.016	24.528	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	192	ASP	-1	-0.864	-0.958	29.864	-0.131	-0.131	0.000	0.000	0.000	0.000
26	B	193	LEU	0	-0.077	-0.022	25.689	-0.007	-0.007	0.000	0.000	0.000	0.000
27	B	194	HIS	0	0.073	0.047	26.393	0.012	0.012	0.000	0.000	0.000	0.000
28	B	195	PRO	0	0.011	-0.018	28.674	-0.014	-0.014	0.000	0.000	0.000	0.000
29	B	196	GLY	0	0.002	-0.009	27.257	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	197	ALA	0	-0.054	0.004	24.330	-0.023	-0.023	0.000	0.000	0.000	0.000
31	B	198	GLY	0	0.057	0.022	22.019	-0.027	-0.027	0.000	0.000	0.000	0.000
32	B	199	LYS	1	0.793	0.860	21.651	0.136	0.136	0.000	0.000	0.000	0.000
33	B	200	THR	0	-0.059	-0.048	23.684	0.006	0.006	0.000	0.000	0.000	0.000
34	B	201	LYS	1	0.825	0.904	19.957	0.215	0.215	0.000	0.000	0.000	0.000
35	B	202	ARG	1	0.885	0.956	14.428	0.552	0.552	0.000	0.000	0.000	0.000
36	B	203	TYR	0	0.048	0.017	18.162	-0.013	-0.013	0.000	0.000	0.000	0.000
37	B	204	LEU	0	0.019	0.026	20.564	0.013	0.013	0.000	0.000	0.000	0.000
38	B	205	PRO	0	0.030	0.006	17.758	0.021	0.021	0.000	0.000	0.000	0.000
39	B	206	ALA	0	0.003	0.018	17.145	0.021	0.021	0.000	0.000	0.000	0.000
40	B	207	ILE	0	0.040	0.010	18.410	0.028	0.028	0.000	0.000	0.000	0.000
41	B	208	VAL	0	0.010	-0.003	21.833	0.023	0.023	0.000	0.000	0.000	0.000
42	B	209	ARG	1	0.739	0.860	14.319	0.340	0.340	0.000	0.000	0.000	0.000
43	B	210	GLU	-1	-0.769	-0.872	18.603	-0.085	-0.085	0.000	0.000	0.000	0.000
44	B	211	ALA	0	0.009	0.007	20.866	0.018	0.018	0.000	0.000	0.000	0.000
45	B	212	ILE	0	-0.059	-0.035	22.103	0.016	0.016	0.000	0.000	0.000	0.000
46	B	213	LYS	1	0.822	0.909	17.812	0.068	0.068	0.000	0.000	0.000	0.000
47	B	214	ARG	1	0.840	0.912	21.149	0.097	0.097	0.000	0.000	0.000	0.000
48	B	215	GLY	0	-0.036	-0.007	25.014	0.004	0.004	0.000	0.000	0.000	0.000
49	B	216	LEU	0	-0.002	0.005	27.104	0.002	0.002	0.000	0.000	0.000	0.000
50	B	217	ARG	1	0.767	0.866	28.994	0.032	0.032	0.000	0.000	0.000	0.000
51	B	218	THR	0	0.013	-0.017	27.569	-0.005	-0.005	0.000	0.000	0.000	0.000
52	B	219	LEU	0	-0.040	-0.010	30.484	0.004	0.004	0.000	0.000	0.000	0.000
53	B	220	ILE	0	0.037	0.025	26.510	-0.005	-0.005	0.000	0.000	0.000	0.000
54	B	221	LEU	0	-0.034	-0.027	30.774	0.006	0.006	0.000	0.000	0.000	0.000
55	B	222	ALA	0	0.045	0.014	31.616	-0.007	-0.007	0.000	0.000	0.000	0.000
56	B	223	PRO	0	0.012	0.023	32.874	0.008	0.008	0.000	0.000	0.000	0.000
57	B	224	THR	0	0.047	0.007	34.821	0.005	0.005	0.000	0.000	0.000	0.000
58	B	225	ARG	1	0.909	0.921	34.332	0.057	0.057	0.000	0.000	0.000	0.000
59	B	226	VAL	0	-0.006	0.012	32.533	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	227	VAL	0	0.055	0.024	29.843	-0.006	-0.006	0.000	0.000	0.000	0.000
61	B	228	ALA	0	-0.018	-0.010	29.388	-0.007	-0.007	0.000	0.000	0.000	0.000
62	B	229	ALA	0	0.045	0.025	29.049	-0.003	-0.003	0.000	0.000	0.000	0.000
63	B	230	GLU	-1	-0.894	-0.929	25.707	-0.182	-0.182	0.000	0.000	0.000	0.000
64	B	231	MET	0	-0.012	-0.021	24.965	-0.011	-0.011	0.000	0.000	0.000	0.000
65	B	232	GLU	-1	-0.931	-0.972	24.156	-0.086	-0.086	0.000	0.000	0.000	0.000
66	B	233	GLU	-1	-0.935	-0.943	21.733	-0.195	-0.195	0.000	0.000	0.000	0.000
67	B	234	ALA	0	-0.019	-0.012	20.231	-0.014	-0.014	0.000	0.000	0.000	0.000
68	B	235	LEU	0	-0.068	-0.036	19.489	-0.020	-0.020	0.000	0.000	0.000	0.000
69	B	236	ARG	1	0.985	1.008	13.401	0.282	0.282	0.000	0.000	0.000	0.000
70	B	237	GLY	0	-0.036	-0.016	18.859	-0.011	-0.011	0.000	0.000	0.000	0.000
71	B	238	LEU	0	-0.036	-0.020	18.053	0.022	0.022	0.000	0.000	0.000	0.000
72	B	239	PRO	0	-0.008	0.000	21.224	0.003	0.003	0.000	0.000	0.000	0.000
73	B	240	ILE	0	0.007	-0.009	23.680	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	241	ARG	1	0.867	0.951	27.196	0.032	0.032	0.000	0.000	0.000	0.000
75	B	242	TYR	0	0.113	0.046	24.949	-0.007	-0.007	0.000	0.000	0.000	0.000
76	B	243	GLN	0	0.001	0.012	31.911	0.010	0.010	0.000	0.000	0.000	0.000
77	B	252	THR	0	-0.028	-0.034	30.229	0.001	0.001	0.000	0.000	0.000	0.000
78	B	253	GLY	0	-0.002	0.025	30.524	0.003	0.003	0.000	0.000	0.000	0.000
79	B	254	ARG	1	0.936	0.964	31.025	-0.019	-0.019	0.000	0.000	0.000	0.000
80	B	255	GLU	-1	-0.860	-0.939	27.744	-0.013	-0.013	0.000	0.000	0.000	0.000
81	B	256	ILE	0	-0.007	-0.001	27.129	0.000	0.000	0.000	0.000	0.000	0.000
82	B	257	VAL	0	0.033	0.014	25.763	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	258	ASP	-1	-0.770	-0.826	29.217	-0.036	-0.036	0.000	0.000	0.000	0.000
84	B	259	LEU	0	0.037	0.027	27.932	-0.006	-0.006	0.000	0.000	0.000	0.000
85	B	260	MET	0	-0.036	-0.009	31.559	0.007	0.007	0.000	0.000	0.000	0.000
86	B	261	CYS	0	0.002	0.001	34.272	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	262	HIS	0	0.048	0.033	34.786	0.011	0.011	0.000	0.000	0.000	0.000
88	B	263	ALA	0	0.088	0.033	38.540	0.004	0.004	0.000	0.000	0.000	0.000
89	B	264	THR	0	-0.044	-0.019	38.968	0.004	0.004	0.000	0.000	0.000	0.000
90	B	265	PHE	0	0.059	0.022	38.188	0.004	0.004	0.000	0.000	0.000	0.000
91	B	266	THR	0	0.093	0.040	40.275	0.002	0.002	0.000	0.000	0.000	0.000
92	B	267	MET	0	-0.073	-0.025	43.453	0.003	0.003	0.000	0.000	0.000	0.000
93	B	268	ARG	1	0.838	0.899	38.296	0.042	0.042	0.000	0.000	0.000	0.000
94	B	269	LEU	0	-0.026	0.005	42.170	0.002	0.002	0.000	0.000	0.000	0.000
95	B	270	LEU	0	-0.012	0.008	45.418	0.002	0.002	0.000	0.000	0.000	0.000
96	B	271	SER	0	-0.090	-0.027	46.971	0.003	0.003	0.000	0.000	0.000	0.000
97	B	272	PRO	0	-0.004	-0.025	49.135	0.000	0.000	0.000	0.000	0.000	0.000
98	B	273	ILE	0	-0.037	-0.005	44.846	0.001	0.001	0.000	0.000	0.000	0.000
99	B	274	ARG	1	0.993	1.016	41.279	0.019	0.019	0.000	0.000	0.000	0.000
100	B	275	VAL	0	0.028	0.012	40.271	0.000	0.000	0.000	0.000	0.000	0.000
101	B	276	PRO	0	-0.066	-0.048	37.134	0.002	0.002	0.000	0.000	0.000	0.000
102	B	277	ASN	0	-0.040	-0.021	38.936	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	278	TYR	0	-0.058	-0.071	33.698	0.001	0.001	0.000	0.000	0.000	0.000
104	B	279	ASN	0	0.018	0.020	32.085	0.001	0.001	0.000	0.000	0.000	0.000
105	B	280	LEU	0	0.043	0.040	27.193	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	281	ILE	0	-0.005	-0.009	31.696	0.001	0.001	0.000	0.000	0.000	0.000
107	B	282	ILE	0	0.004	0.000	26.933	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	283	MET	0	-0.020	0.004	31.187	0.004	0.004	0.000	0.000	0.000	0.000
109	B	284	ASP	-1	-0.762	-0.884	28.950	-0.152	-0.152	0.000	0.000	0.000	0.000
110	B	285	GLU	-1	-0.832	-0.924	31.453	-0.131	-0.131	0.000	0.000	0.000	0.000
111	B	286	ALA	0	-0.052	-0.048	33.873	0.008	0.008	0.000	0.000	0.000	0.000
112	B	287	HIS	0	0.035	0.040	34.990	0.004	0.004	0.000	0.000	0.000	0.000
113	B	288	PHE	0	-0.049	-0.018	38.370	0.005	0.005	0.000	0.000	0.000	0.000
114	B	289	THR	0	0.060	0.028	40.261	0.002	0.002	0.000	0.000	0.000	0.000
115	B	290	ASP	-1	-0.842	-0.909	43.047	-0.056	-0.056	0.000	0.000	0.000	0.000
116	B	291	PRO	0	0.044	0.013	44.553	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	292	ALA	0	0.010	-0.006	43.821	0.001	0.001	0.000	0.000	0.000	0.000
118	B	293	SER	0	-0.032	-0.036	39.773	0.001	0.001	0.000	0.000	0.000	0.000
119	B	294	ILE	0	0.008	0.017	41.629	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	295	ALA	0	0.005	0.004	44.054	0.000	0.000	0.000	0.000	0.000	0.000
121	B	296	ALA	0	-0.018	-0.017	39.796	0.002	0.002	0.000	0.000	0.000	0.000
122	B	297	ARG	1	0.823	0.902	38.959	0.074	0.074	0.000	0.000	0.000	0.000
123	B	298	GLY	0	0.026	0.023	40.912	0.000	0.000	0.000	0.000	0.000	0.000
124	B	299	TYR	0	0.015	0.005	40.634	0.003	0.003	0.000	0.000	0.000	0.000
125	B	300	ILE	0	-0.018	-0.020	36.355	0.002	0.002	0.000	0.000	0.000	0.000
126	B	301	SER	0	0.014	-0.007	39.470	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	302	THR	0	0.040	0.016	40.859	0.002	0.002	0.000	0.000	0.000	0.000
128	B	303	ARG	1	0.781	0.877	39.527	0.038	0.038	0.000	0.000	0.000	0.000
129	B	304	VAL	0	0.003	0.007	36.385	0.002	0.002	0.000	0.000	0.000	0.000
130	B	305	GLU	-1	-0.875	-0.930	38.991	-0.046	-0.046	0.000	0.000	0.000	0.000
131	B	306	MET	0	-0.067	-0.042	42.166	0.003	0.003	0.000	0.000	0.000	0.000
132	B	307	GLY	0	-0.021	-0.019	39.709	0.003	0.003	0.000	0.000	0.000	0.000
133	B	308	GLU	-1	-0.843	-0.920	39.428	-0.027	-0.027	0.000	0.000	0.000	0.000
134	B	309	ALA	0	-0.071	-0.024	35.390	0.001	0.001	0.000	0.000	0.000	0.000
135	B	310	ALA	0	0.038	0.033	31.558	0.000	0.000	0.000	0.000	0.000	0.000
136	B	311	GLY	0	-0.003	-0.020	33.246	0.001	0.001	0.000	0.000	0.000	0.000
137	B	312	ILE	0	0.001	0.003	27.338	-0.004	-0.004	0.000	0.000	0.000	0.000
138	B	313	PHE	0	-0.016	-0.010	31.529	0.002	0.002	0.000	0.000	0.000	0.000
139	B	314	MET	0	-0.014	-0.014	26.794	-0.010	-0.010	0.000	0.000	0.000	0.000
140	B	315	THR	0	-0.017	-0.033	31.154	0.005	0.005	0.000	0.000	0.000	0.000
141	B	316	ALA	0	0.033	0.038	31.989	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	317	THR	0	-0.045	-0.009	33.431	0.001	0.001	0.000	0.000	0.000	0.000
143	B	318	PRO	0	0.016	0.022	35.380	0.007	0.007	0.000	0.000	0.000	0.000
144	B	319	PRO	0	0.025	0.002	37.879	0.002	0.002	0.000	0.000	0.000	0.000
145	B	320	GLY	0	0.052	0.034	41.544	0.000	0.000	0.000	0.000	0.000	0.000
146	B	321	SER	0	-0.083	-0.050	39.191	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	322	ARG	1	0.978	0.982	41.375	0.079	0.079	0.000	0.000	0.000	0.000
148	B	323	ASP	-1	-0.844	-0.932	39.331	-0.103	-0.103	0.000	0.000	0.000	0.000
149	B	324	PRO	0	-0.003	0.004	40.507	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	325	PHE	0	-0.060	-0.046	39.532	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	326	PRO	0	0.022	0.034	35.070	-0.003	-0.003	0.000	0.000	0.000	0.000
152	B	327	GLN	0	0.001	-0.006	31.837	-0.007	-0.007	0.000	0.000	0.000	0.000
153	B	328	SER	0	0.004	-0.012	30.993	0.004	0.004	0.000	0.000	0.000	0.000
154	B	329	ASN	0	-0.064	-0.022	25.044	0.008	0.008	0.000	0.000	0.000	0.000
155	B	330	ALA	0	0.005	0.018	28.132	-0.008	-0.008	0.000	0.000	0.000	0.000
156	B	331	PRO	0	0.010	0.010	29.898	0.007	0.007	0.000	0.000	0.000	0.000
157	B	332	ILE	0	-0.017	-0.001	33.554	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	333	MET	0	-0.061	-0.020	36.404	0.004	0.004	0.000	0.000	0.000	0.000
159	B	334	ASP	-1	-0.755	-0.862	39.810	-0.108	-0.108	0.000	0.000	0.000	0.000
160	B	335	GLU	-1	-0.818	-0.904	42.387	-0.078	-0.078	0.000	0.000	0.000	0.000
161	B	336	GLU	-1	-0.859	-0.911	45.928	-0.067	-0.067	0.000	0.000	0.000	0.000
162	B	337	ARG	1	0.795	0.861	45.409	0.080	0.080	0.000	0.000	0.000	0.000
163	B	338	GLU	-1	-0.872	-0.921	51.025	-0.052	-0.052	0.000	0.000	0.000	0.000
164	B	339	ILE	0	-0.049	-0.053	48.098	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	340	PRO	0	-0.001	0.018	51.437	0.002	0.002	0.000	0.000	0.000	0.000
166	B	341	GLU	-1	-0.900	-0.978	52.730	-0.059	-0.059	0.000	0.000	0.000	0.000
167	B	342	ARG	1	0.887	0.930	54.728	0.048	0.048	0.000	0.000	0.000	0.000
168	B	343	SER	0	-0.076	-0.061	55.424	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	344	TRP	0	0.041	0.011	50.606	0.001	0.001	0.000	0.000	0.000	0.000
170	B	345	ASN	0	-0.044	-0.026	57.276	0.000	0.000	0.000	0.000	0.000	0.000
171	B	346	SER	0	0.020	0.002	58.773	0.001	0.001	0.000	0.000	0.000	0.000
172	B	347	GLY	0	0.026	0.016	57.140	0.000	0.000	0.000	0.000	0.000	0.000
173	B	348	HIS	0	-0.054	-0.054	53.100	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	349	GLU	-1	-0.785	-0.889	52.121	-0.055	-0.055	0.000	0.000	0.000	0.000
175	B	350	TRP	0	-0.043	-0.020	46.305	-0.004	-0.004	0.000	0.000	0.000	0.000
176	B	351	VAL	0	-0.037	-0.016	47.085	-0.005	-0.005	0.000	0.000	0.000	0.000
177	B	352	THR	0	-0.002	-0.034	46.551	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	353	ASP	-1	-0.860	-0.907	47.525	-0.063	-0.063	0.000	0.000	0.000	0.000
179	B	354	PHE	0	-0.099	-0.029	38.876	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	355	LYS	1	0.979	0.972	36.648	0.113	0.113	0.000	0.000	0.000	0.000
181	B	356	GLY	0	-0.054	-0.011	37.851	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	357	LYS	1	0.783	0.875	34.697	0.111	0.111	0.000	0.000	0.000	0.000
183	B	358	THR	0	0.012	0.013	37.955	-0.004	-0.004	0.000	0.000	0.000	0.000
184	B	359	VAL	0	-0.027	-0.008	36.965	0.003	0.003	0.000	0.000	0.000	0.000
185	B	360	TRP	0	0.026	-0.001	40.226	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	361	PHE	0	-0.011	-0.003	39.037	0.001	0.001	0.000	0.000	0.000	0.000
187	B	362	VAL	0	0.013	-0.004	44.724	0.003	0.003	0.000	0.000	0.000	0.000
188	B	363	PRO	0	0.064	0.034	47.970	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	364	SER	0	-0.027	-0.035	50.500	0.003	0.003	0.000	0.000	0.000	0.000
190	B	365	ILE	0	0.064	0.031	49.405	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	366	LYS	1	0.955	0.980	51.405	0.040	0.040	0.000	0.000	0.000	0.000
192	B	367	ALA	0	0.051	0.027	52.671	0.001	0.001	0.000	0.000	0.000	0.000
193	B	368	GLY	0	0.027	0.009	49.737	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	369	ASN	0	-0.006	-0.015	50.427	-0.002	-0.002	0.000	0.000	0.000	0.000
195	B	370	ASP	-1	-0.843	-0.891	52.463	-0.047	-0.047	0.000	0.000	0.000	0.000
196	B	371	ILE	0	0.076	0.031	49.445	0.000	0.000	0.000	0.000	0.000	0.000
197	B	372	ALA	0	-0.013	-0.001	48.958	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	373	ALA	0	-0.038	-0.032	50.092	0.000	0.000	0.000	0.000	0.000	0.000
199	B	374	CYS	0	-0.080	-0.005	52.964	0.002	0.002	0.000	0.000	0.000	0.000
200	B	375	LEU	0	0.049	0.032	46.835	0.000	0.000	0.000	0.000	0.000	0.000
201	B	376	ARG	1	0.826	0.914	46.746	0.057	0.057	0.000	0.000	0.000	0.000
202	B	377	LYS	1	0.924	0.976	50.618	0.045	0.045	0.000	0.000	0.000	0.000
203	B	378	ASN	0	-0.018	-0.010	51.088	0.001	0.001	0.000	0.000	0.000	0.000
204	B	379	GLY	0	-0.012	0.002	50.050	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	380	LYS	1	0.885	0.958	43.863	0.073	0.073	0.000	0.000	0.000	0.000
206	B	381	LYS	1	0.933	0.963	41.143	0.074	0.074	0.000	0.000	0.000	0.000
207	B	382	VAL	0	-0.015	-0.021	43.507	-0.004	-0.004	0.000	0.000	0.000	0.000
208	B	383	ILE	0	-0.026	-0.005	39.106	0.004	0.004	0.000	0.000	0.000	0.000
209	B	384	GLN	0	0.009	0.004	42.915	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	385	LEU	0	0.016	0.015	38.752	0.000	0.000	0.000	0.000	0.000	0.000
211	B	386	SER	0	0.052	0.013	43.320	0.001	0.001	0.000	0.000	0.000	0.000
212	B	387	ARG	1	0.891	0.910	43.685	0.063	0.063	0.000	0.000	0.000	0.000
213	B	388	LYS	1	0.826	0.896	43.782	0.044	0.044	0.000	0.000	0.000	0.000
214	B	389	THR	0	0.026	0.014	43.982	0.002	0.002	0.000	0.000	0.000	0.000
215	B	390	PHE	0	-0.008	-0.011	35.872	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	391	ASP	-1	-0.835	-0.921	38.309	-0.073	-0.073	0.000	0.000	0.000	0.000
217	B	392	SER	0	0.028	0.023	38.236	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	393	GLU	-1	-0.912	-0.965	40.191	-0.063	-0.063	0.000	0.000	0.000	0.000
219	B	394	TYR	0	0.004	0.001	31.895	-0.003	-0.003	0.000	0.000	0.000	0.000
220	B	395	ILE	0	0.029	0.022	32.138	-0.006	-0.006	0.000	0.000	0.000	0.000
221	B	396	LYS	1	0.947	0.989	34.699	0.060	0.060	0.000	0.000	0.000	0.000
222	B	397	THR	0	-0.092	-0.056	35.363	-0.003	-0.003	0.000	0.000	0.000	0.000
223	B	398	ARG	1	0.945	0.974	26.511	0.141	0.141	0.000	0.000	0.000	0.000
224	B	399	THR	0	0.002	0.009	31.753	-0.004	-0.004	0.000	0.000	0.000	0.000
225	B	400	ASN	0	-0.062	-0.027	33.873	0.004	0.004	0.000	0.000	0.000	0.000
226	B	401	ASP	-1	-0.830	-0.903	35.095	-0.109	-0.109	0.000	0.000	0.000	0.000
227	B	402	TRP	0	-0.074	-0.045	35.031	0.007	0.007	0.000	0.000	0.000	0.000
228	B	403	ASP	-1	-0.766	-0.868	38.607	-0.082	-0.082	0.000	0.000	0.000	0.000
229	B	404	PHE	0	0.007	-0.018	40.711	-0.004	-0.004	0.000	0.000	0.000	0.000
230	B	405	VAL	0	-0.010	0.013	38.064	0.003	0.003	0.000	0.000	0.000	0.000
231	B	406	VAL	0	-0.010	0.001	41.314	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	407	THR	0	-0.056	-0.033	41.109	0.001	0.001	0.000	0.000	0.000	0.000
233	B	408	THR	0	0.004	0.014	43.859	0.001	0.001	0.000	0.000	0.000	0.000
234	B	409	ASP	-1	-0.702	-0.871	43.382	-0.072	-0.072	0.000	0.000	0.000	0.000
235	B	410	ILE	0	-0.036	0.007	40.708	-0.003	-0.003	0.000	0.000	0.000	0.000
236	B	411	SER	0	-0.018	-0.016	38.134	-0.004	-0.004	0.000	0.000	0.000	0.000
237	B	412	GLU	-1	-0.789	-0.852	37.299	-0.090	-0.090	0.000	0.000	0.000	0.000
238	B	413	MET	0	-0.041	-0.015	36.150	-0.005	-0.005	0.000	0.000	0.000	0.000
239	B	414	GLY	0	0.008	0.011	32.079	0.002	0.002	0.000	0.000	0.000	0.000
240	B	415	ALA	0	-0.041	-0.001	31.743	-0.007	-0.007	0.000	0.000	0.000	0.000
241	B	416	ASN	0	-0.050	-0.003	28.900	-0.008	-0.008	0.000	0.000	0.000	0.000
242	B	417	PHE	0	0.063	0.022	31.766	0.007	0.007	0.000	0.000	0.000	0.000
243	B	418	LYS	1	0.875	0.954	29.215	0.133	0.133	0.000	0.000	0.000	0.000
244	B	419	ALA	0	-0.046	-0.044	31.472	0.009	0.009	0.000	0.000	0.000	0.000
245	B	420	GLU	-1	-0.790	-0.892	33.193	-0.142	-0.142	0.000	0.000	0.000	0.000
246	B	421	ARG	1	0.877	0.937	35.674	0.087	0.087	0.000	0.000	0.000	0.000
247	B	422	VAL	0	-0.012	0.011	37.816	0.002	0.002	0.000	0.000	0.000	0.000
248	B	423	ILE	0	-0.006	0.011	40.437	0.001	0.001	0.000	0.000	0.000	0.000
249	B	424	ASP	-1	-0.740	-0.891	43.418	-0.081	-0.081	0.000	0.000	0.000	0.000
250	B	425	PRO	0	-0.032	0.007	45.438	0.000	0.000	0.000	0.000	0.000	0.000
251	B	426	ARG	1	0.882	0.945	44.306	0.084	0.084	0.000	0.000	0.000	0.000
252	B	427	ARG	1	0.911	0.966	48.278	0.057	0.057	0.000	0.000	0.000	0.000
253	B	428	CYS	0	-0.085	-0.039	48.568	-0.002	-0.002	0.000	0.000	0.000	0.000
254	B	429	MET	0	-0.005	0.015	50.525	0.002	0.002	0.000	0.000	0.000	0.000
255	B	430	LYS	1	0.874	0.920	51.294	0.046	0.046	0.000	0.000	0.000	0.000
256	B	431	PRO	0	-0.024	-0.007	51.927	0.002	0.002	0.000	0.000	0.000	0.000
257	B	432	VAL	0	0.045	0.006	54.881	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	433	ILE	0	0.021	0.009	56.977	0.001	0.001	0.000	0.000	0.000	0.000
259	B	434	LEU	0	-0.018	-0.010	60.095	0.000	0.000	0.000	0.000	0.000	0.000
260	B	435	THR	0	0.006	-0.012	63.655	0.001	0.001	0.000	0.000	0.000	0.000
261	B	436	ASP	-1	-0.898	-0.927	65.726	-0.029	-0.029	0.000	0.000	0.000	0.000
262	B	437	GLY	0	-0.029	-0.005	68.867	0.000	0.000	0.000	0.000	0.000	0.000
263	B	438	GLU	-1	-0.893	-0.937	68.341	-0.025	-0.025	0.000	0.000	0.000	0.000
264	B	439	GLU	-1	-0.778	-0.859	61.828	-0.032	-0.032	0.000	0.000	0.000	0.000
265	B	440	ARG	1	0.870	0.924	63.043	0.030	0.030	0.000	0.000	0.000	0.000
266	B	441	VAL	0	-0.009	0.009	56.614	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	442	ILE	0	-0.009	-0.010	59.588	0.001	0.001	0.000	0.000	0.000	0.000
268	B	443	LEU	0	-0.020	-0.016	53.897	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	444	ALA	0	0.009	0.005	56.800	0.001	0.001	0.000	0.000	0.000	0.000
270	B	445	GLY	0	0.018	-0.001	56.501	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	446	PRO	0	-0.002	-0.011	54.682	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	447	MET	0	-0.007	0.013	52.650	0.002	0.002	0.000	0.000	0.000	0.000
273	B	448	PRO	0	0.043	0.022	51.603	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	449	VAL	0	-0.023	-0.001	45.967	0.001	0.001	0.000	0.000	0.000	0.000
275	B	450	THR	0	0.057	0.026	45.513	0.001	0.001	0.000	0.000	0.000	0.000
276	B	451	HIS	0	0.108	0.040	44.458	-0.003	-0.003	0.000	0.000	0.000	0.000
277	B	452	SER	0	0.065	0.015	40.867	-0.005	-0.005	0.000	0.000	0.000	0.000
278	B	453	SER	0	-0.064	-0.051	40.511	-0.004	-0.004	0.000	0.000	0.000	0.000
279	B	454	ALA	0	0.015	0.007	41.783	-0.003	-0.003	0.000	0.000	0.000	0.000
280	B	455	ALA	0	0.034	0.021	38.367	-0.004	-0.004	0.000	0.000	0.000	0.000
281	B	456	GLN	0	-0.036	-0.024	35.010	-0.013	-0.013	0.000	0.000	0.000	0.000
282	B	457	ARG	1	0.765	0.885	37.268	0.073	0.073	0.000	0.000	0.000	0.000
283	B	458	ARG	1	0.822	0.877	36.610	0.117	0.117	0.000	0.000	0.000	0.000
284	B	459	GLY	0	0.012	0.011	34.746	-0.006	-0.006	0.000	0.000	0.000	0.000
285	B	460	ARG	1	0.733	0.857	33.217	0.116	0.116	0.000	0.000	0.000	0.000
286	B	461	VAL	0	-0.090	-0.041	32.955	-0.006	-0.006	0.000	0.000	0.000	0.000
287	B	462	GLY	0	0.071	0.030	32.131	-0.002	-0.002	0.000	0.000	0.000	0.000
288	B	463	ARG	1	0.918	0.952	27.553	0.184	0.184	0.000	0.000	0.000	0.000
289	B	464	ASN	0	-0.032	-0.016	25.279	-0.037	-0.037	0.000	0.000	0.000	0.000
290	B	465	PRO	0	0.064	0.016	23.171	0.012	0.012	0.000	0.000	0.000	0.000
291	B	466	LYS	1	0.903	0.964	24.303	0.216	0.216	0.000	0.000	0.000	0.000
292	B	467	ASN	0	-0.069	-0.035	26.113	0.007	0.007	0.000	0.000	0.000	0.000
293	B	468	GLU	-1	-0.859	-0.937	29.713	-0.190	-0.190	0.000	0.000	0.000	0.000
294	B	469	ASN	0	-0.084	-0.045	32.180	0.015	0.015	0.000	0.000	0.000	0.000
295	B	470	ASP	-1	-0.819	-0.897	32.509	-0.153	-0.153	0.000	0.000	0.000	0.000
296	B	471	GLN	0	-0.025	-0.013	35.623	0.007	0.007	0.000	0.000	0.000	0.000
297	B	472	TYR	0	-0.029	-0.018	39.088	0.000	0.000	0.000	0.000	0.000	0.000
298	B	473	ILE	0	-0.003	0.007	40.979	0.002	0.002	0.000	0.000	0.000	0.000
299	B	474	TYR	0	-0.033	-0.029	44.649	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	475	MET	0	0.046	0.047	46.854	0.003	0.003	0.000	0.000	0.000	0.000
301	B	476	GLY	0	-0.031	0.000	50.474	0.000	0.000	0.000	0.000	0.000	0.000
302	B	477	GLU	-1	-0.908	-0.972	50.033	-0.068	-0.068	0.000	0.000	0.000	0.000
303	B	478	PRO	0	-0.066	-0.040	46.693	0.002	0.002	0.000	0.000	0.000	0.000
304	B	479	LEU	0	-0.013	-0.013	49.589	0.003	0.003	0.000	0.000	0.000	0.000
305	B	480	GLU	-1	-0.931	-0.954	48.216	-0.068	-0.068	0.000	0.000	0.000	0.000
306	B	481	ASN	0	0.003	-0.017	50.844	0.003	0.003	0.000	0.000	0.000	0.000
307	B	482	ASP	-1	-0.918	-0.940	48.617	-0.060	-0.060	0.000	0.000	0.000	0.000
308	B	483	GLU	-1	-0.768	-0.881	51.873	-0.051	-0.051	0.000	0.000	0.000	0.000
309	B	484	ASP	-1	-0.808	-0.889	54.155	-0.045	-0.045	0.000	0.000	0.000	0.000
310	B	485	CYS	0	-0.084	-0.023	50.173	0.001	0.001	0.000	0.000	0.000	0.000
311	B	486	ALA	0	0.013	-0.015	53.603	0.000	0.000	0.000	0.000	0.000	0.000
312	B	487	HIS	0	-0.041	-0.051	48.191	0.000	0.000	0.000	0.000	0.000	0.000
313	B	488	TRP	0	0.049	0.033	46.110	0.000	0.000	0.000	0.000	0.000	0.000
314	B	489	LYS	1	0.968	0.980	51.319	0.037	0.037	0.000	0.000	0.000	0.000
315	B	490	GLU	-1	-0.767	-0.851	51.545	-0.043	-0.043	0.000	0.000	0.000	0.000
316	B	491	ALA	0	0.019	0.002	48.008	0.001	0.001	0.000	0.000	0.000	0.000
317	B	492	LYS	1	0.830	0.920	49.664	0.035	0.035	0.000	0.000	0.000	0.000
318	B	493	MET	0	-0.047	-0.016	52.182	0.001	0.001	0.000	0.000	0.000	0.000
319	B	494	LEU	0	-0.064	-0.027	47.470	0.002	0.002	0.000	0.000	0.000	0.000
320	B	495	LEU	0	0.016	-0.001	46.385	0.001	0.001	0.000	0.000	0.000	0.000
321	B	496	ASP	-1	-0.749	-0.859	49.913	-0.033	-0.033	0.000	0.000	0.000	0.000
322	B	497	ASN	0	-0.132	-0.090	52.153	0.004	0.004	0.000	0.000	0.000	0.000
323	B	498	ILE	0	0.015	0.009	45.989	0.001	0.001	0.000	0.000	0.000	0.000
324	B	499	ASN	0	0.001	0.011	49.083	0.001	0.001	0.000	0.000	0.000	0.000
325	B	500	THR	0	0.041	0.030	45.352	0.000	0.000	0.000	0.000	0.000	0.000
326	B	501	PRO	0	-0.070	-0.034	44.249	0.001	0.001	0.000	0.000	0.000	0.000
327	B	502	GLU	-1	-0.782	-0.889	45.019	-0.025	-0.025	0.000	0.000	0.000	0.000
328	B	503	GLY	0	-0.054	-0.021	48.951	0.001	0.001	0.000	0.000	0.000	0.000
329	B	504	ILE	0	-0.027	-0.012	48.092	0.000	0.000	0.000	0.000	0.000	0.000
330	B	505	ILE	0	-0.008	-0.013	50.158	0.000	0.000	0.000	0.000	0.000	0.000
331	B	506	PRO	0	-0.037	-0.018	46.205	-0.001	-0.001	0.000	0.000	0.000	0.000
332	B	507	SER	0	0.055	0.047	47.371	0.000	0.000	0.000	0.000	0.000	0.000
333	B	508	MET	0	0.012	-0.008	46.335	-0.002	-0.002	0.000	0.000	0.000	0.000
334	B	509	PHE	0	0.012	0.013	39.189	0.000	0.000	0.000	0.000	0.000	0.000
335	B	510	GLU	-1	-0.892	-0.966	43.744	-0.060	-0.060	0.000	0.000	0.000	0.000
336	B	511	PRO	0	0.060	0.031	41.709	0.002	0.002	0.000	0.000	0.000	0.000
337	B	512	GLU	-1	-0.841	-0.928	43.416	-0.068	-0.068	0.000	0.000	0.000	0.000
338	B	513	ARG	1	0.796	0.904	45.678	0.052	0.052	0.000	0.000	0.000	0.000
339	B	514	GLU	-1	-0.930	-0.962	49.667	-0.051	-0.051	0.000	0.000	0.000	0.000
340	B	515	LYS	1	0.817	0.911	48.431	0.059	0.059	0.000	0.000	0.000	0.000
341	B	516	VAL	0	-0.083	-0.044	52.115	0.001	0.001	0.000	0.000	0.000	0.000
342	B	517	ASP	-1	-0.821	-0.904	54.493	-0.036	-0.036	0.000	0.000	0.000	0.000
343	B	518	ALA	0	0.029	-0.005	55.997	-0.001	-0.001	0.000	0.000	0.000	0.000
344	B	519	ILE	0	-0.039	-0.006	57.626	0.001	0.001	0.000	0.000	0.000	0.000
345	B	520	ASP	-1	-0.924	-0.969	53.436	-0.034	-0.034	0.000	0.000	0.000	0.000
346	B	521	GLY	0	0.038	0.018	56.469	0.001	0.001	0.000	0.000	0.000	0.000
347	B	522	GLU	-1	-0.878	-0.919	57.794	-0.030	-0.030	0.000	0.000	0.000	0.000
348	B	523	TYR	0	-0.025	-0.037	55.684	0.000	0.000	0.000	0.000	0.000	0.000
349	B	524	ARG	1	0.811	0.914	53.626	0.026	0.026	0.000	0.000	0.000	0.000
350	B	525	LEU	0	0.039	0.039	57.395	0.001	0.001	0.000	0.000	0.000	0.000
351	B	526	ARG	1	0.985	0.967	58.170	0.018	0.018	0.000	0.000	0.000	0.000
352	B	527	GLY	0	-0.026	-0.019	56.888	0.000	0.000	0.000	0.000	0.000	0.000
353	B	528	GLU	-1	-0.803	-0.892	57.159	-0.018	-0.018	0.000	0.000	0.000	0.000
354	B	529	ALA	0	0.077	0.045	58.797	-0.001	-0.001	0.000	0.000	0.000	0.000
355	B	530	ARG	1	0.886	0.948	52.666	0.026	0.026	0.000	0.000	0.000	0.000
356	B	531	LYS	1	0.847	0.907	54.120	0.017	0.017	0.000	0.000	0.000	0.000
357	B	532	THR	0	-0.022	0.003	54.666	-0.001	-0.001	0.000	0.000	0.000	0.000
358	B	533	PHE	0	0.008	0.009	53.353	-0.001	-0.001	0.000	0.000	0.000	0.000
359	B	534	VAL	0	0.019	-0.001	49.401	-0.001	-0.001	0.000	0.000	0.000	0.000
360	B	535	ASP	-1	-0.841	-0.912	51.355	-0.026	-0.026	0.000	0.000	0.000	0.000
361	B	536	LEU	0	-0.051	-0.030	53.027	-0.001	-0.001	0.000	0.000	0.000	0.000
362	B	537	MET	0	-0.026	0.019	48.838	-0.001	-0.001	0.000	0.000	0.000	0.000
363	B	538	ARG	1	0.890	0.919	41.719	0.043	0.043	0.000	0.000	0.000	0.000
364	B	539	ARG	1	0.824	0.903	48.968	0.024	0.024	0.000	0.000	0.000	0.000
365	B	540	GLY	0	-0.001	-0.005	51.573	0.000	0.000	0.000	0.000	0.000	0.000
366	B	541	ASP	-1	-0.863	-0.894	49.405	-0.037	-0.037	0.000	0.000	0.000	0.000
367	B	542	LEU	0	-0.037	-0.014	51.648	-0.001	-0.001	0.000	0.000	0.000	0.000
368	B	543	PRO	0	-0.004	-0.006	51.980	-0.001	-0.001	0.000	0.000	0.000	0.000
369	B	544	VAL	0	0.031	0.006	50.186	0.002	0.002	0.000	0.000	0.000	0.000
370	B	545	TRP	0	-0.006	-0.025	53.071	0.002	0.002	0.000	0.000	0.000	0.000
371	B	546	LEU	0	-0.002	0.002	56.465	0.002	0.002	0.000	0.000	0.000	0.000
372	B	547	ALA	0	-0.017	-0.006	54.757	0.002	0.002	0.000	0.000	0.000	0.000
373	B	548	TYR	0	-0.007	-0.018	56.327	0.002	0.002	0.000	0.000	0.000	0.000
374	B	549	ARG	1	0.847	0.892	57.891	0.031	0.031	0.000	0.000	0.000	0.000
375	B	550	VAL	0	-0.019	0.007	60.217	0.001	0.001	0.000	0.000	0.000	0.000
376	B	551	ALA	0	0.005	-0.003	58.495	0.001	0.001	0.000	0.000	0.000	0.000
377	B	552	ALA	0	-0.068	-0.031	60.565	0.001	0.001	0.000	0.000	0.000	0.000
378	B	553	GLU	-1	-0.850	-0.917	62.386	-0.021	-0.021	0.000	0.000	0.000	0.000
379	B	554	GLY	0	-0.076	-0.035	64.128	0.001	0.001	0.000	0.000	0.000	0.000
380	B	555	ILE	0	-0.039	-0.016	64.035	0.001	0.001	0.000	0.000	0.000	0.000
381	B	556	ASN	0	0.034	0.016	62.575	-0.001	-0.001	0.000	0.000	0.000	0.000
382	B	557	TYR	0	0.068	0.005	55.446	0.000	0.000	0.000	0.000	0.000	0.000
383	B	558	ALA	0	-0.018	-0.014	60.187	-0.001	-0.001	0.000	0.000	0.000	0.000
384	B	559	ASP	-1	-0.825	-0.868	62.195	-0.018	-0.018	0.000	0.000	0.000	0.000
385	B	560	ARG	1	0.813	0.883	58.013	0.024	0.024	0.000	0.000	0.000	0.000
386	B	561	ARG	1	0.879	0.897	65.005	0.017	0.017	0.000	0.000	0.000	0.000
387	B	562	TRP	0	0.087	0.049	60.341	0.000	0.000	0.000	0.000	0.000	0.000
388	B	563	CYS	0	-0.072	-0.022	63.183	-0.001	-0.001	0.000	0.000	0.000	0.000
389	B	564	PHE	0	-0.017	-0.029	65.798	0.000	0.000	0.000	0.000	0.000	0.000
390	B	565	ASP	-1	-0.819	-0.872	69.365	-0.020	-0.020	0.000	0.000	0.000	0.000
391	B	566	GLY	0	0.102	0.066	69.851	0.000	0.000	0.000	0.000	0.000	0.000
392	B	567	VAL	0	0.012	0.019	70.758	0.001	0.001	0.000	0.000	0.000	0.000
393	B	568	LYS	1	0.923	0.935	72.022	0.019	0.019	0.000	0.000	0.000	0.000
394	B	569	ASN	0	0.010	-0.006	71.272	0.000	0.000	0.000	0.000	0.000	0.000
395	B	570	ASN	0	-0.041	-0.005	67.467	-0.001	-0.001	0.000	0.000	0.000	0.000
396	B	571	GLN	0	-0.016	0.000	67.592	0.000	0.000	0.000	0.000	0.000	0.000
397	B	572	ILE	0	-0.008	-0.003	62.964	-0.001	-0.001	0.000	0.000	0.000	0.000
398	B	573	LEU	0	-0.005	-0.011	66.675	0.001	0.001	0.000	0.000	0.000	0.000
399	B	574	GLU	-1	-0.839	-0.904	62.273	-0.031	-0.031	0.000	0.000	0.000	0.000
400	B	575	GLU	-1	-0.930	-0.969	63.863	-0.030	-0.030	0.000	0.000	0.000	0.000
401	B	576	ASN	0	-0.080	-0.052	66.885	0.000	0.000	0.000	0.000	0.000	0.000
402	B	577	VAL	0	0.029	0.026	68.974	0.001	0.001	0.000	0.000	0.000	0.000
403	B	578	GLU	-1	-0.930	-0.977	68.895	-0.022	-0.022	0.000	0.000	0.000	0.000
404	B	579	VAL	0	0.002	0.008	64.603	0.001	0.001	0.000	0.000	0.000	0.000
405	B	580	GLU	-1	-0.833	-0.908	67.975	-0.019	-0.019	0.000	0.000	0.000	0.000
406	B	581	ILE	0	-0.037	-0.025	63.741	-0.001	-0.001	0.000	0.000	0.000	0.000
407	B	582	TRP	0	0.030	0.018	66.732	0.001	0.001	0.000	0.000	0.000	0.000
408	B	583	THR	0	-0.030	-0.044	66.232	-0.001	-0.001	0.000	0.000	0.000	0.000
409	B	584	LYS	1	0.852	0.943	62.377	0.019	0.019	0.000	0.000	0.000	0.000
410	B	585	GLU	-1	-0.886	-0.961	66.192	-0.017	-0.017	0.000	0.000	0.000	0.000
411	B	586	GLY	0	-0.029	-0.005	69.354	0.001	0.001	0.000	0.000	0.000	0.000
412	B	587	GLU	-1	-0.771	-0.852	70.811	-0.017	-0.017	0.000	0.000	0.000	0.000
413	B	588	ARG	1	0.852	0.922	70.644	0.018	0.018	0.000	0.000	0.000	0.000
414	B	589	LYS	1	0.783	0.887	70.068	0.019	0.019	0.000	0.000	0.000	0.000
415	B	590	LYS	1	0.881	0.944	69.787	0.020	0.020	0.000	0.000	0.000	0.000
416	B	591	LEU	0	-0.031	-0.005	62.904	0.000	0.000	0.000	0.000	0.000	0.000
417	B	592	LYS	1	0.880	0.935	67.590	0.021	0.021	0.000	0.000	0.000	0.000
418	B	593	PRO	0	-0.036	0.000	63.526	0.001	0.001	0.000	0.000	0.000	0.000
419	B	594	ARG	1	0.803	0.852	66.138	0.021	0.021	0.000	0.000	0.000	0.000
420	B	595	TRP	0	0.014	0.016	63.038	0.000	0.000	0.000	0.000	0.000	0.000
421	B	596	LEU	0	0.013	0.004	63.281	0.000	0.000	0.000	0.000	0.000	0.000
422	B	597	ASP	-1	-0.712	-0.854	56.812	-0.040	-0.040	0.000	0.000	0.000	0.000
423	B	598	ALA	0	0.049	0.023	58.563	0.000	0.000	0.000	0.000	0.000	0.000
424	B	599	ARG	1	0.705	0.810	52.255	0.042	0.042	0.000	0.000	0.000	0.000
425	B	600	ILE	0	-0.031	-0.014	54.766	-0.001	-0.001	0.000	0.000	0.000	0.000
426	B	601	TYR	0	-0.002	-0.009	57.086	0.001	0.001	0.000	0.000	0.000	0.000
427	B	602	SER	0	-0.042	-0.029	56.295	0.000	0.000	0.000	0.000	0.000	0.000
428	B	603	ASP	-1	-0.863	-0.947	52.408	-0.047	-0.047	0.000	0.000	0.000	0.000
429	B	604	PRO	0	0.017	0.011	55.144	0.001	0.001	0.000	0.000	0.000	0.000
430	B	605	LEU	0	-0.008	0.002	49.267	0.002	0.002	0.000	0.000	0.000	0.000
431	B	606	ALA	0	0.015	0.008	53.342	0.001	0.001	0.000	0.000	0.000	0.000
432	B	607	LEU	0	0.013	0.016	54.350	0.002	0.002	0.000	0.000	0.000	0.000
433	B	608	LYS	1	0.882	0.951	54.610	0.033	0.033	0.000	0.000	0.000	0.000
434	B	609	GLU	-1	-0.820	-0.896	50.584	-0.040	-0.040	0.000	0.000	0.000	0.000
435	B	610	PHE	0	0.051	0.022	55.318	0.002	0.002	0.000	0.000	0.000	0.000
436	B	611	LYS	1	0.860	0.921	57.992	0.031	0.031	0.000	0.000	0.000	0.000
437	B	612	GLU	-1	-0.901	-0.954	56.145	-0.026	-0.026	0.000	0.000	0.000	0.000
438	B	613	PHE	0	-0.031	-0.021	56.510	0.001	0.001	0.000	0.000	0.000	0.000
439	B	614	ALA	0	0.015	0.007	58.903	0.001	0.001	0.000	0.000	0.000	0.000
440	B	615	ALA	0	-0.019	-0.001	62.041	0.001	0.001	0.000	0.000	0.000	0.000
441	B	616	GLY	0	0.007	-0.004	61.446	0.001	0.001	0.000	0.000	0.000	0.000
442	B	617	ARG	1	0.893	0.950	59.032	0.021	0.021	0.000	0.000	0.000	0.000
443	B	618	LYS	1	0.850	0.942	52.832	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)