FMO DATABASE

FMODB ID: LZM69

Calculation Name: 4BUG-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BUG

Chain ID: B

ChEMBL ID:

UniProt ID: Q8GRA2

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	429
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7236616.139365
FMO2-HF: Nuclear repulsion	7069807.057086
FMO2-HF: Total energy	-166809.08228
FMO2-MP2: Total energy	-167305.465357

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:291:THR)

Summations of interaction energy for fragment #1(B:291:THR)

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.
-21.687	-13.986	11.53	-7.022	-12.208	-0.033

Interaction energy analysis for fragmet #1(B:291:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.023

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	293	VAL	0	-0.029	-0.008	3.000	-2.266	0.441	0.225	-1.230	-1.702	-0.005
4	B	294	LEU	0	0.005	0.001	4.980	0.378	0.403	-0.001	-0.003	-0.020	0.000
5	B	295	ILE	0	-0.032	-0.003	8.699	0.037	0.037	0.000	0.000	0.000	0.000
6	B	296	ARG	1	0.799	0.887	11.245	0.496	0.496	0.000	0.000	0.000	0.000
7	B	297	LYS	1	0.822	0.903	14.168	0.336	0.336	0.000	0.000	0.000	0.000
8	B	298	TYR	0	0.006	-0.021	15.291	0.039	0.039	0.000	0.000	0.000	0.000
9	B	299	ALA	0	0.017	0.012	19.909	-0.007	-0.007	0.000	0.000	0.000	0.000
10	B	300	ILE	0	-0.022	-0.023	22.990	0.010	0.010	0.000	0.000	0.000	0.000
11	B	301	GLY	0	-0.021	-0.007	24.569	0.008	0.008	0.000	0.000	0.000	0.000
12	B	302	ASP	-1	-0.836	-0.873	25.478	-0.115	-0.115	0.000	0.000	0.000	0.000
13	B	303	TYR	0	-0.011	-0.042	20.650	-0.007	-0.007	0.000	0.000	0.000	0.000
14	B	304	SER	0	-0.062	-0.027	22.384	-0.005	-0.005	0.000	0.000	0.000	0.000
15	B	305	LYS	1	0.854	0.913	22.337	0.202	0.202	0.000	0.000	0.000	0.000
16	B	306	LEU	0	0.020	0.027	16.039	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	307	LEU	0	-0.058	-0.029	20.408	0.023	0.023	0.000	0.000	0.000	0.000
18	B	308	GLU	-1	-0.876	-0.927	21.051	-0.250	-0.250	0.000	0.000	0.000	0.000
19	B	309	GLY	0	-0.023	-0.009	22.433	0.020	0.020	0.000	0.000	0.000	0.000
20	B	310	ALA	0	0.005	0.012	20.631	0.016	0.016	0.000	0.000	0.000	0.000
21	B	311	THR	0	-0.027	-0.010	20.975	-0.034	-0.034	0.000	0.000	0.000	0.000
22	B	312	LEU	0	-0.020	-0.018	16.105	0.006	0.006	0.000	0.000	0.000	0.000
23	B	313	GLN	0	0.009	-0.007	16.913	0.029	0.029	0.000	0.000	0.000	0.000
24	B	314	LEU	0	0.002	0.019	9.050	0.005	0.005	0.000	0.000	0.000	0.000
25	B	315	THR	0	-0.010	-0.021	13.587	0.006	0.006	0.000	0.000	0.000	0.000
26	B	316	GLY	0	0.053	0.027	11.892	-0.106	-0.106	0.000	0.000	0.000	0.000
27	B	317	ASP	-1	-0.823	-0.892	12.275	-0.635	-0.635	0.000	0.000	0.000	0.000
28	B	318	ASN	0	-0.038	-0.025	12.536	0.068	0.068	0.000	0.000	0.000	0.000
29	B	319	VAL	0	0.012	0.007	10.068	-0.033	-0.033	0.000	0.000	0.000	0.000
30	B	320	ASN	0	-0.053	-0.038	13.065	0.039	0.039	0.000	0.000	0.000	0.000
31	B	321	SER	0	-0.018	-0.016	10.829	-0.028	-0.028	0.000	0.000	0.000	0.000
32	B	322	PHE	0	0.009	0.026	8.743	0.027	0.027	0.000	0.000	0.000	0.000
33	B	323	GLN	0	0.025	0.016	11.334	0.127	0.127	0.000	0.000	0.000	0.000
34	B	324	ALA	0	0.017	0.006	13.579	-0.066	-0.066	0.000	0.000	0.000	0.000
35	B	325	ARG	1	0.872	0.938	10.230	1.158	1.158	0.000	0.000	0.000	0.000
36	B	326	VAL	0	0.008	-0.008	16.054	-0.034	-0.034	0.000	0.000	0.000	0.000
37	B	327	PHE	0	-0.003	0.005	13.812	-0.002	-0.002	0.000	0.000	0.000	0.000
38	B	328	SER	0	0.029	0.013	18.544	0.021	0.021	0.000	0.000	0.000	0.000
39	B	329	SER	0	-0.057	-0.045	17.825	-0.019	-0.019	0.000	0.000	0.000	0.000
40	B	330	ASN	0	0.019	-0.015	16.123	0.025	0.025	0.000	0.000	0.000	0.000
41	B	331	ASP	-1	-0.858	-0.930	18.635	-0.262	-0.262	0.000	0.000	0.000	0.000
42	B	332	ILE	0	-0.002	0.007	15.864	0.015	0.015	0.000	0.000	0.000	0.000
43	B	333	GLY	0	0.010	0.004	13.187	-0.025	-0.025	0.000	0.000	0.000	0.000
44	B	334	GLU	-1	-0.937	-0.950	12.509	-0.631	-0.631	0.000	0.000	0.000	0.000
45	B	335	ARG	1	0.831	0.906	6.917	0.306	0.306	0.000	0.000	0.000	0.000
46	B	336	ILE	0	-0.033	-0.028	7.206	0.264	0.264	0.000	0.000	0.000	0.000
47	B	337	GLU	-1	-0.782	-0.848	4.144	-1.154	-0.929	0.000	-0.075	-0.150	0.000
48	B	338	LEU	0	-0.042	-0.017	2.615	0.508	1.847	0.153	-0.404	-1.088	-0.001
49	B	339	SER	0	0.021	0.007	2.019	-10.378	-10.601	6.074	-3.177	-2.674	-0.036
50	B	340	ASP	-1	-0.837	-0.903	4.719	-1.178	-0.993	-0.001	-0.005	-0.179	0.000
51	B	341	GLY	0	-0.016	-0.005	5.384	0.191	0.215	-0.001	0.001	-0.024	0.000
52	B	342	THR	0	-0.050	-0.027	8.163	-0.011	-0.011	0.000	0.000	0.000	0.000
53	B	343	TYR	0	-0.059	-0.065	6.307	0.127	0.127	0.000	0.000	0.000	0.000
54	B	344	THR	0	-0.010	-0.022	10.613	0.118	0.118	0.000	0.000	0.000	0.000
55	B	345	LEU	0	-0.021	-0.005	12.722	-0.029	-0.029	0.000	0.000	0.000	0.000
56	B	346	THR	0	-0.003	-0.017	14.417	0.097	0.097	0.000	0.000	0.000	0.000
57	B	347	GLU	-1	-0.742	-0.864	18.136	-0.350	-0.350	0.000	0.000	0.000	0.000
58	B	348	LEU	0	-0.078	-0.038	20.720	0.032	0.032	0.000	0.000	0.000	0.000
59	B	349	ASN	0	-0.017	-0.018	23.229	0.014	0.014	0.000	0.000	0.000	0.000
60	B	350	SER	0	0.041	0.029	24.107	-0.024	-0.024	0.000	0.000	0.000	0.000
61	B	351	PRO	0	-0.011	0.005	24.259	0.014	0.014	0.000	0.000	0.000	0.000
62	B	352	ALA	0	0.005	-0.015	27.400	0.007	0.007	0.000	0.000	0.000	0.000
63	B	353	GLY	0	-0.007	0.000	30.639	0.002	0.002	0.000	0.000	0.000	0.000
64	B	354	TYR	0	-0.068	-0.034	26.402	0.013	0.013	0.000	0.000	0.000	0.000
65	B	355	SER	0	0.022	0.022	27.818	0.003	0.003	0.000	0.000	0.000	0.000
66	B	356	ILE	0	-0.033	-0.009	23.759	-0.012	-0.012	0.000	0.000	0.000	0.000
67	B	357	ALA	0	-0.055	-0.029	20.873	0.018	0.018	0.000	0.000	0.000	0.000
68	B	358	GLU	-1	-0.878	-0.946	21.214	-0.258	-0.258	0.000	0.000	0.000	0.000
69	B	359	PRO	0	-0.037	-0.022	18.299	-0.030	-0.030	0.000	0.000	0.000	0.000
70	B	360	ILE	0	0.002	0.015	12.653	0.025	0.025	0.000	0.000	0.000	0.000
71	B	361	THR	0	0.024	0.015	13.323	-0.101	-0.101	0.000	0.000	0.000	0.000
72	B	362	PHE	0	-0.035	-0.017	6.062	0.101	0.101	0.000	0.000	0.000	0.000
73	B	363	LYS	1	0.891	0.949	8.376	-0.277	-0.277	0.000	0.000	0.000	0.000
74	B	364	VAL	0	-0.043	-0.005	2.610	-1.114	-0.068	2.081	-1.019	-2.108	0.005
75	B	365	GLU	-1	-0.869	-0.949	4.640	-0.298	-0.218	-0.001	-0.004	-0.075	0.000
76	B	366	ALA	0	-0.006	-0.012	5.205	0.757	0.757	0.000	0.000	0.000	0.000
77	B	367	GLY	0	-0.022	-0.006	2.524	-2.126	-1.059	2.052	-1.481	-1.638	0.013
78	B	368	LYS	1	0.825	0.911	2.864	-4.670	-4.270	0.724	0.556	-1.681	-0.008
79	B	369	VAL	0	0.007	0.012	2.870	-0.739	-0.120	0.227	-0.167	-0.679	-0.001
80	B	370	TYR	0	0.011	0.004	4.834	-0.086	-0.025	-0.001	-0.004	-0.055	0.000
81	B	371	THR	0	0.001	-0.008	8.564	-0.188	-0.188	0.000	0.000	0.000	0.000
82	B	372	ILE	0	0.017	-0.001	11.603	0.077	0.077	0.000	0.000	0.000	0.000
83	B	373	ILE	0	-0.002	0.008	15.146	0.013	0.013	0.000	0.000	0.000	0.000
84	B	374	ASP	-1	-0.840	-0.934	17.100	-0.076	-0.076	0.000	0.000	0.000	0.000
85	B	375	GLY	0	0.000	0.014	18.841	0.024	0.024	0.000	0.000	0.000	0.000
86	B	376	LYS	1	0.852	0.913	18.010	0.027	0.027	0.000	0.000	0.000	0.000
87	B	377	GLN	0	-0.017	0.000	12.523	0.064	0.064	0.000	0.000	0.000	0.000
88	B	378	ILE	0	-0.010	0.010	12.945	0.048	0.048	0.000	0.000	0.000	0.000
89	B	379	GLU	-1	-0.816	-0.906	8.359	0.625	0.625	0.000	0.000	0.000	0.000
90	B	380	ASN	0	-0.067	-0.056	7.155	0.015	0.015	0.000	0.000	0.000	0.000
91	B	381	PRO	0	-0.019	-0.005	9.447	0.068	0.068	0.000	0.000	0.000	0.000
92	B	382	ASN	0	-0.027	-0.014	10.873	0.075	0.075	0.000	0.000	0.000	0.000
93	B	383	LYS	1	0.894	0.937	6.376	-0.223	-0.223	0.000	0.000	0.000	0.000
94	B	384	GLU	-1	-0.771	-0.857	10.483	-0.276	-0.276	0.000	0.000	0.000	0.000
95	B	385	ILE	0	0.038	0.046	11.206	-0.029	-0.029	0.000	0.000	0.000	0.000
96	B	386	VAL	0	-0.004	-0.012	10.490	-0.067	-0.067	0.000	0.000	0.000	0.000
97	B	387	GLU	-1	-0.930	-0.957	13.032	-0.112	-0.112	0.000	0.000	0.000	0.000
98	B	388	PRO	0	-0.024	0.005	16.188	0.030	0.030	0.000	0.000	0.000	0.000
99	B	389	TYR	0	-0.033	-0.059	18.062	0.003	0.003	0.000	0.000	0.000	0.000
100	B	390	SER	0	0.018	-0.001	18.902	0.016	0.016	0.000	0.000	0.000	0.000
101	B	391	VAL	0	-0.045	-0.015	19.952	0.019	0.019	0.000	0.000	0.000	0.000
102	B	392	GLU	-1	-0.816	-0.905	22.739	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	393	ALA	0	-0.006	-0.008	26.357	0.009	0.009	0.000	0.000	0.000	0.000
104	B	394	TYR	0	-0.015	0.003	28.309	-0.003	-0.003	0.000	0.000	0.000	0.000
105	B	395	ASN	0	-0.016	-0.032	32.048	0.006	0.006	0.000	0.000	0.000	0.000
106	B	396	ASP	-1	-0.906	-0.978	35.116	0.021	0.021	0.000	0.000	0.000	0.000
107	B	397	PHE	0	-0.022	-0.008	37.264	0.000	0.000	0.000	0.000	0.000	0.000
108	B	398	GLU	-1	-0.924	-0.956	40.484	0.013	0.013	0.000	0.000	0.000	0.000
109	B	399	GLU	-1	-0.883	-0.875	38.067	0.030	0.030	0.000	0.000	0.000	0.000
110	B	400	PHE	0	0.009	-0.025	41.928	-0.003	-0.003	0.000	0.000	0.000	0.000
111	B	401	SER	0	-0.035	-0.034	43.406	0.002	0.002	0.000	0.000	0.000	0.000
112	B	402	VAL	0	-0.015	0.009	44.704	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	403	LEU	0	-0.034	0.001	42.795	0.002	0.002	0.000	0.000	0.000	0.000
114	B	404	THR	0	-0.072	-0.069	46.695	0.002	0.002	0.000	0.000	0.000	0.000
115	B	405	THR	0	-0.105	-0.077	50.507	0.000	0.000	0.000	0.000	0.000	0.000
116	B	406	GLN	0	-0.033	-0.025	48.421	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	407	ASN	0	0.006	-0.001	44.132	0.003	0.003	0.000	0.000	0.000	0.000
118	B	408	TYR	0	0.022	0.007	36.792	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	409	ALA	0	-0.040	-0.026	41.283	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	410	LYS	1	0.930	0.984	37.260	0.001	0.001	0.000	0.000	0.000	0.000
121	B	411	PHE	0	-0.034	-0.003	36.294	0.002	0.002	0.000	0.000	0.000	0.000
122	B	412	TYR	0	0.034	0.019	31.636	0.000	0.000	0.000	0.000	0.000	0.000
123	B	413	TYR	0	-0.062	-0.068	30.012	0.010	0.010	0.000	0.000	0.000	0.000
124	B	414	ALA	0	0.031	0.027	24.887	-0.008	-0.008	0.000	0.000	0.000	0.000
125	B	415	LYS	1	0.801	0.878	26.243	-0.013	-0.013	0.000	0.000	0.000	0.000
126	B	416	ASN	0	0.000	-0.004	22.755	-0.007	-0.007	0.000	0.000	0.000	0.000
127	B	417	LYS	1	0.932	0.963	16.268	-0.138	-0.138	0.000	0.000	0.000	0.000
128	B	418	ASN	0	-0.039	-0.008	21.701	-0.014	-0.014	0.000	0.000	0.000	0.000
129	B	419	GLY	0	0.017	0.012	23.797	0.001	0.001	0.000	0.000	0.000	0.000
130	B	420	SER	0	-0.070	-0.041	25.867	-0.009	-0.009	0.000	0.000	0.000	0.000
131	B	421	SER	0	0.039	0.007	27.209	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	422	GLN	0	-0.056	-0.041	22.479	0.001	0.001	0.000	0.000	0.000	0.000
133	B	423	VAL	0	0.023	0.011	27.883	-0.010	-0.010	0.000	0.000	0.000	0.000
134	B	424	VAL	0	-0.053	-0.004	26.201	0.004	0.004	0.000	0.000	0.000	0.000
135	B	425	TYR	0	-0.018	-0.040	28.687	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	426	ALA	0	-0.024	-0.001	29.106	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	427	PHE	0	0.035	-0.004	26.128	0.005	0.005	0.000	0.000	0.000	0.000
138	B	428	ASN	0	0.008	-0.007	29.129	-0.005	-0.005	0.000	0.000	0.000	0.000
139	B	429	ALA	0	-0.034	-0.017	32.264	0.002	0.002	0.000	0.000	0.000	0.000
140	B	430	ASP	-1	-0.884	-0.927	35.651	-0.031	-0.031	0.000	0.000	0.000	0.000
141	B	431	LEU	0	-0.110	-0.036	30.992	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	432	LYS	1	0.857	0.931	34.205	0.050	0.050	0.000	0.000	0.000	0.000
143	B	433	SER	0	0.039	0.024	33.050	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	434	PRO	0	-0.035	-0.016	30.225	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	435	PRO	0	0.000	0.007	31.023	0.003	0.003	0.000	0.000	0.000	0.000
146	B	436	ASP	-1	-0.819	-0.894	34.204	-0.005	-0.005	0.000	0.000	0.000	0.000
147	B	437	SER	0	-0.050	-0.028	35.009	0.000	0.000	0.000	0.000	0.000	0.000
148	B	438	GLU	-1	-0.881	-0.955	37.117	0.002	0.002	0.000	0.000	0.000	0.000
149	B	439	ASP	-1	-0.792	-0.861	36.887	0.017	0.017	0.000	0.000	0.000	0.000
150	B	440	GLY	0	-0.011	-0.007	36.590	0.004	0.004	0.000	0.000	0.000	0.000
151	B	441	GLY	0	0.001	-0.012	32.846	0.005	0.005	0.000	0.000	0.000	0.000
152	B	442	LYS	1	0.837	0.918	32.154	-0.037	-0.037	0.000	0.000	0.000	0.000
153	B	443	THR	0	-0.081	-0.055	33.688	-0.004	-0.004	0.000	0.000	0.000	0.000
154	B	444	MET	0	0.016	0.021	30.487	0.003	0.003	0.000	0.000	0.000	0.000
155	B	445	THR	0	-0.014	-0.001	34.804	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	446	PRO	0	-0.050	-0.016	34.398	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	447	ASP	-1	-0.735	-0.839	34.122	-0.048	-0.048	0.000	0.000	0.000	0.000
158	B	448	PHE	0	-0.065	-0.044	35.807	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	449	THR	0	-0.115	-0.075	36.226	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	450	THR	0	0.036	0.019	31.353	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	451	GLY	0	0.004	0.023	31.887	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	452	GLU	-1	-0.845	-0.922	29.494	-0.030	-0.030	0.000	0.000	0.000	0.000
163	B	453	VAL	0	-0.019	0.006	28.712	-0.008	-0.008	0.000	0.000	0.000	0.000
164	B	454	LYS	1	0.825	0.912	24.548	0.037	0.037	0.000	0.000	0.000	0.000
165	B	455	TYR	0	0.009	-0.019	22.947	-0.010	-0.010	0.000	0.000	0.000	0.000
166	B	456	THR	0	-0.004	0.010	16.951	0.006	0.006	0.000	0.000	0.000	0.000
167	B	457	HIS	0	-0.050	-0.023	16.990	-0.009	-0.009	0.000	0.000	0.000	0.000
168	B	458	ILE	0	0.003	-0.015	15.153	-0.027	-0.027	0.000	0.000	0.000	0.000
169	B	459	ALA	0	0.026	0.009	14.164	0.040	0.040	0.000	0.000	0.000	0.000
170	B	460	GLY	0	0.010	-0.005	15.986	-0.032	-0.032	0.000	0.000	0.000	0.000
171	B	461	ARG	1	0.800	0.881	11.557	-0.091	-0.091	0.000	0.000	0.000	0.000
172	B	462	ASP	-1	-0.886	-0.939	18.177	-0.163	-0.163	0.000	0.000	0.000	0.000
173	B	463	LEU	0	0.017	0.007	19.955	-0.014	-0.014	0.000	0.000	0.000	0.000
174	B	464	PHE	0	0.035	0.014	22.564	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	465	LYS	1	0.835	0.936	18.545	0.191	0.191	0.000	0.000	0.000	0.000
176	B	466	TYR	0	0.016	0.017	19.053	-0.012	-0.012	0.000	0.000	0.000	0.000
177	B	467	THR	0	-0.055	-0.020	25.886	0.008	0.008	0.000	0.000	0.000	0.000
178	B	468	VAL	0	0.013	0.019	29.177	-0.006	-0.006	0.000	0.000	0.000	0.000
179	B	469	LYS	1	0.898	0.949	32.379	0.033	0.033	0.000	0.000	0.000	0.000
180	B	470	PRO	0	0.044	0.053	30.631	0.007	0.007	0.000	0.000	0.000	0.000
181	B	471	ARG	1	0.787	0.890	33.225	0.012	0.012	0.000	0.000	0.000	0.000
182	B	472	ASP	-1	-0.853	-0.915	30.771	-0.014	-0.014	0.000	0.000	0.000	0.000
183	B	473	THR	0	0.034	-0.008	31.270	-0.003	-0.003	0.000	0.000	0.000	0.000
184	B	474	ASP	-1	-0.873	-0.908	27.209	-0.036	-0.036	0.000	0.000	0.000	0.000
185	B	475	PRO	0	0.017	0.007	23.457	0.007	0.007	0.000	0.000	0.000	0.000
186	B	476	ASP	-1	-0.903	-0.949	21.504	-0.011	-0.011	0.000	0.000	0.000	0.000
187	B	477	THR	0	-0.084	-0.068	24.214	0.013	0.013	0.000	0.000	0.000	0.000
188	B	478	PHE	0	-0.014	-0.004	25.651	0.006	0.006	0.000	0.000	0.000	0.000
189	B	479	LEU	0	-0.024	-0.012	20.399	0.006	0.006	0.000	0.000	0.000	0.000
190	B	480	LYS	1	0.834	0.913	24.914	-0.014	-0.014	0.000	0.000	0.000	0.000
191	B	481	HIS	0	-0.073	-0.058	26.651	0.011	0.011	0.000	0.000	0.000	0.000
192	B	482	ILE	0	-0.002	0.007	26.217	0.005	0.005	0.000	0.000	0.000	0.000
193	B	483	LYS	1	0.856	0.913	19.460	-0.066	-0.066	0.000	0.000	0.000	0.000
194	B	484	LYS	1	0.815	0.945	26.664	-0.035	-0.035	0.000	0.000	0.000	0.000
195	B	485	VAL	0	0.007	0.008	29.940	0.002	0.002	0.000	0.000	0.000	0.000
196	B	486	ILE	0	-0.017	-0.010	27.000	0.003	0.003	0.000	0.000	0.000	0.000
197	B	487	GLU	-1	-0.876	-0.906	28.870	0.076	0.076	0.000	0.000	0.000	0.000
198	B	488	LYS	1	0.844	0.909	30.035	-0.052	-0.052	0.000	0.000	0.000	0.000
199	B	489	GLY	0	0.015	0.021	32.958	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	490	TYR	0	-0.121	-0.086	33.784	0.005	0.005	0.000	0.000	0.000	0.000
201	B	491	ARG	1	0.836	0.891	26.503	-0.087	-0.087	0.000	0.000	0.000	0.000
202	B	492	GLU	-1	-0.799	-0.875	28.196	0.095	0.095	0.000	0.000	0.000	0.000
203	B	493	LYS	1	0.900	0.944	32.464	-0.047	-0.047	0.000	0.000	0.000	0.000
204	B	494	GLY	0	-0.001	0.001	35.340	0.005	0.005	0.000	0.000	0.000	0.000
205	B	495	GLN	0	-0.013	0.028	34.009	0.004	0.004	0.000	0.000	0.000	0.000
206	B	496	ALA	0	0.016	-0.011	36.743	-0.004	-0.004	0.000	0.000	0.000	0.000
207	B	497	ILE	0	-0.015	-0.007	38.444	0.001	0.001	0.000	0.000	0.000	0.000
208	B	498	GLU	-1	-0.845	-0.898	38.354	0.051	0.051	0.000	0.000	0.000	0.000
209	B	499	TYR	0	-0.040	-0.024	38.553	-0.003	-0.003	0.000	0.000	0.000	0.000
210	B	500	SER	0	0.016	-0.013	43.934	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	501	GLY	0	-0.014	-0.010	47.353	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	502	LEU	0	-0.009	0.021	42.886	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	503	THR	0	-0.012	-0.021	44.334	0.002	0.002	0.000	0.000	0.000	0.000
214	B	504	GLU	-1	-0.776	-0.890	38.421	0.046	0.046	0.000	0.000	0.000	0.000
215	B	505	THR	0	0.018	0.011	39.552	0.000	0.000	0.000	0.000	0.000	0.000
216	B	506	GLN	0	0.028	0.028	40.706	0.000	0.000	0.000	0.000	0.000	0.000
217	B	507	LEU	0	0.038	0.031	37.184	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	508	ARG	1	0.854	0.950	33.366	-0.027	-0.027	0.000	0.000	0.000	0.000
219	B	509	ALA	0	0.032	0.014	36.840	-0.003	-0.003	0.000	0.000	0.000	0.000
220	B	510	ALA	0	-0.007	-0.009	39.023	-0.003	-0.003	0.000	0.000	0.000	0.000
221	B	511	THR	0	-0.003	-0.012	32.968	0.000	0.000	0.000	0.000	0.000	0.000
222	B	512	GLN	0	0.000	0.003	32.775	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	513	LEU	0	-0.004	0.006	35.316	-0.004	-0.004	0.000	0.000	0.000	0.000
224	B	514	ALA	0	0.010	0.006	35.542	-0.003	-0.003	0.000	0.000	0.000	0.000
225	B	515	ILE	0	-0.005	-0.006	29.703	-0.002	-0.002	0.000	0.000	0.000	0.000
226	B	516	TYR	0	0.057	0.028	33.074	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	517	TYR	0	-0.041	-0.006	35.346	-0.005	-0.005	0.000	0.000	0.000	0.000
228	B	518	PHE	0	-0.005	-0.016	31.856	-0.002	-0.002	0.000	0.000	0.000	0.000
229	B	519	THR	0	-0.021	-0.029	29.589	-0.003	-0.003	0.000	0.000	0.000	0.000
230	B	520	ASP	-1	-0.859	-0.931	32.217	-0.039	-0.039	0.000	0.000	0.000	0.000
231	B	521	SER	0	-0.063	-0.040	35.496	0.000	0.000	0.000	0.000	0.000	0.000
232	B	522	ALA	0	-0.012	0.004	37.843	0.001	0.001	0.000	0.000	0.000	0.000
233	B	523	GLU	-1	-0.845	-0.930	39.947	-0.008	-0.008	0.000	0.000	0.000	0.000
234	B	524	LEU	0	0.015	0.013	40.098	0.000	0.000	0.000	0.000	0.000	0.000
235	B	525	ASP	-1	-0.871	-0.958	43.912	-0.002	-0.002	0.000	0.000	0.000	0.000
236	B	526	LYS	1	0.881	0.921	47.659	-0.006	-0.006	0.000	0.000	0.000	0.000
237	B	527	ASP	-1	-0.917	-0.947	49.828	-0.004	-0.004	0.000	0.000	0.000	0.000
238	B	528	LYS	1	0.840	0.898	47.138	0.007	0.007	0.000	0.000	0.000	0.000
239	B	529	LEU	0	-0.011	0.003	43.358	-0.002	-0.002	0.000	0.000	0.000	0.000
240	B	530	LYS	1	0.882	0.965	47.101	0.010	0.010	0.000	0.000	0.000	0.000
241	B	531	ASP	-1	-0.888	-0.956	48.536	-0.010	-0.010	0.000	0.000	0.000	0.000
242	B	532	TYR	0	-0.010	-0.003	39.020	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	533	HIS	0	0.022	-0.002	39.796	0.005	0.005	0.000	0.000	0.000	0.000
244	B	534	GLY	0	-0.004	-0.014	42.438	0.002	0.002	0.000	0.000	0.000	0.000
245	B	535	PHE	0	-0.019	-0.025	38.882	0.003	0.003	0.000	0.000	0.000	0.000
246	B	536	GLY	0	0.058	0.045	44.896	0.001	0.001	0.000	0.000	0.000	0.000
247	B	537	ASP	-1	-0.757	-0.851	47.597	0.008	0.008	0.000	0.000	0.000	0.000
248	B	538	MET	0	-0.032	0.022	41.665	0.002	0.002	0.000	0.000	0.000	0.000
249	B	539	ASN	0	0.018	0.040	47.216	0.000	0.000	0.000	0.000	0.000	0.000
250	B	540	ASP	-1	-0.773	-0.903	48.179	0.008	0.008	0.000	0.000	0.000	0.000
251	B	541	SER	0	0.025	0.017	48.464	0.000	0.000	0.000	0.000	0.000	0.000
252	B	542	THR	0	-0.044	-0.047	43.567	0.002	0.002	0.000	0.000	0.000	0.000
253	B	543	LEU	0	0.030	0.008	43.713	0.000	0.000	0.000	0.000	0.000	0.000
254	B	544	ALA	0	-0.035	-0.019	44.118	0.000	0.000	0.000	0.000	0.000	0.000
255	B	545	VAL	0	0.018	0.015	40.377	0.001	0.001	0.000	0.000	0.000	0.000
256	B	546	ALA	0	0.033	0.017	39.657	0.001	0.001	0.000	0.000	0.000	0.000
257	B	547	LYS	1	0.884	0.955	39.595	-0.007	-0.007	0.000	0.000	0.000	0.000
258	B	548	ILE	0	0.043	0.024	39.850	0.000	0.000	0.000	0.000	0.000	0.000
259	B	549	LEU	0	-0.038	-0.004	35.538	0.002	0.002	0.000	0.000	0.000	0.000
260	B	550	VAL	0	-0.012	-0.007	35.980	0.001	0.001	0.000	0.000	0.000	0.000
261	B	551	GLU	-1	-0.922	-0.968	36.719	0.015	0.015	0.000	0.000	0.000	0.000
262	B	552	TYR	0	-0.090	-0.070	32.004	0.000	0.000	0.000	0.000	0.000	0.000
263	B	553	ALA	0	-0.037	-0.026	32.315	0.002	0.002	0.000	0.000	0.000	0.000
264	B	554	GLN	0	0.025	-0.005	32.845	0.001	0.001	0.000	0.000	0.000	0.000
265	B	555	ASP	-1	-0.828	-0.886	34.860	0.040	0.040	0.000	0.000	0.000	0.000
266	B	556	SER	0	-0.019	-0.035	33.424	0.000	0.000	0.000	0.000	0.000	0.000
267	B	557	ASN	0	-0.094	-0.034	32.226	0.007	0.007	0.000	0.000	0.000	0.000
268	B	558	PRO	0	0.032	0.017	26.995	-0.005	-0.005	0.000	0.000	0.000	0.000
269	B	559	PRO	0	0.013	-0.007	25.296	0.001	0.001	0.000	0.000	0.000	0.000
270	B	560	GLN	0	-0.056	-0.029	25.902	0.017	0.017	0.000	0.000	0.000	0.000
271	B	561	LEU	0	-0.029	0.002	23.775	0.016	0.016	0.000	0.000	0.000	0.000
272	B	562	THR	0	0.048	0.008	18.821	-0.007	-0.007	0.000	0.000	0.000	0.000
273	B	563	ASP	-1	-0.865	-0.927	16.102	0.114	0.114	0.000	0.000	0.000	0.000
274	B	564	LEU	0	-0.004	0.019	19.438	0.008	0.008	0.000	0.000	0.000	0.000
275	B	565	ASP	-1	-0.730	-0.814	18.881	0.081	0.081	0.000	0.000	0.000	0.000
276	B	566	PHE	0	0.007	-0.006	19.384	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	567	PHE	0	0.030	0.014	19.862	-0.010	-0.010	0.000	0.000	0.000	0.000
278	B	568	ILE	0	0.029	0.017	19.483	0.003	0.003	0.000	0.000	0.000	0.000
279	B	569	PRO	0	0.027	0.029	22.753	-0.006	-0.006	0.000	0.000	0.000	0.000
280	B	570	ASN	0	0.034	0.014	24.805	-0.005	-0.005	0.000	0.000	0.000	0.000
281	B	571	ASN	0	-0.028	-0.044	25.884	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	572	ASN	0	-0.011	-0.024	28.685	0.015	0.015	0.000	0.000	0.000	0.000
283	B	573	LYS	1	0.954	0.983	29.636	0.068	0.068	0.000	0.000	0.000	0.000
284	B	574	TYR	0	-0.058	-0.048	30.024	0.008	0.008	0.000	0.000	0.000	0.000
285	B	575	GLN	0	0.004	-0.002	29.900	-0.001	-0.001	0.000	0.000	0.000	0.000
286	B	576	SER	0	0.010	0.002	25.004	-0.004	-0.004	0.000	0.000	0.000	0.000
287	B	577	LEU	0	-0.051	-0.024	25.417	0.008	0.008	0.000	0.000	0.000	0.000
288	B	578	ILE	0	-0.009	0.001	23.624	-0.004	-0.004	0.000	0.000	0.000	0.000
289	B	579	GLY	0	0.034	0.009	23.896	0.003	0.003	0.000	0.000	0.000	0.000
290	B	580	THR	0	-0.033	-0.033	25.072	0.004	0.004	0.000	0.000	0.000	0.000
291	B	581	GLN	0	-0.041	-0.035	23.490	0.015	0.015	0.000	0.000	0.000	0.000
292	B	582	TRP	0	0.021	-0.001	14.250	-0.014	-0.014	0.000	0.000	0.000	0.000
293	B	583	HIS	1	0.771	0.884	17.745	-0.112	-0.112	0.000	0.000	0.000	0.000
294	B	584	PRO	0	0.031	0.011	12.656	-0.024	-0.024	0.000	0.000	0.000	0.000
295	B	585	GLU	-1	-0.897	-0.955	12.099	0.268	0.268	0.000	0.000	0.000	0.000
296	B	586	ASP	-1	-0.842	-0.923	11.984	0.194	0.194	0.000	0.000	0.000	0.000
297	B	587	LEU	0	-0.098	-0.026	11.255	-0.081	-0.081	0.000	0.000	0.000	0.000
298	B	588	VAL	0	0.013	0.001	6.401	0.087	0.087	0.000	0.000	0.000	0.000
299	B	589	ASP	-1	-0.805	-0.897	4.001	-0.239	-0.093	-0.001	-0.010	-0.135	0.000
300	B	590	ILE	0	-0.021	-0.014	6.174	-0.318	-0.318	0.000	0.000	0.000	0.000
301	B	591	ILE	0	-0.012	-0.006	6.861	0.102	0.102	0.000	0.000	0.000	0.000
302	B	592	ARG	1	0.814	0.896	9.989	0.294	0.294	0.000	0.000	0.000	0.000
303	B	593	MET	0	-0.017	0.008	13.521	0.027	0.027	0.000	0.000	0.000	0.000
304	B	594	GLU	-1	-0.769	-0.870	16.572	-0.215	-0.215	0.000	0.000	0.000	0.000
305	B	595	ASP	-1	-0.800	-0.922	20.045	-0.244	-0.244	0.000	0.000	0.000	0.000
306	B	596	LYS	1	0.933	0.986	22.283	0.257	0.257	0.000	0.000	0.000	0.000
307	B	597	LYS	1	0.994	0.984	26.504	0.138	0.138	0.000	0.000	0.000	0.000
308	B	598	GLU	-1	-0.904	-0.959	29.699	-0.149	-0.149	0.000	0.000	0.000	0.000
309	B	599	VAL	0	-0.053	-0.023	32.028	0.007	0.007	0.000	0.000	0.000	0.000
310	B	600	ILE	0	-0.043	-0.017	31.546	0.008	0.008	0.000	0.000	0.000	0.000
311	B	601	PRO	0	0.004	-0.004	32.509	-0.005	-0.005	0.000	0.000	0.000	0.000
312	B	602	VAL	0	0.020	0.019	28.225	0.005	0.005	0.000	0.000	0.000	0.000
313	B	603	THR	0	-0.082	-0.022	27.960	-0.008	-0.008	0.000	0.000	0.000	0.000
314	B	604	HIS	0	-0.036	-0.023	31.309	0.001	0.001	0.000	0.000	0.000	0.000
315	B	605	ASN	0	-0.053	-0.057	33.649	-0.016	-0.016	0.000	0.000	0.000	0.000
316	B	606	LEU	0	-0.011	0.008	36.294	0.008	0.008	0.000	0.000	0.000	0.000
317	B	607	THR	0	-0.033	-0.014	38.274	-0.004	-0.004	0.000	0.000	0.000	0.000
318	B	608	LEU	0	0.003	0.017	39.599	0.006	0.006	0.000	0.000	0.000	0.000
319	B	609	ARG	1	0.918	0.936	42.902	0.082	0.082	0.000	0.000	0.000	0.000
320	B	610	LYN	0	0.017	0.034	46.059	0.004	0.004	0.000	0.000	0.000	0.000
321	B	611	THR	0	-0.051	-0.020	48.593	0.000	0.000	0.000	0.000	0.000	0.000
322	B	612	VAL	0	0.026	0.017	52.250	0.001	0.001	0.000	0.000	0.000	0.000
323	B	613	THR	0	-0.086	-0.067	54.913	0.001	0.001	0.000	0.000	0.000	0.000
324	B	614	GLY	0	0.073	0.035	58.601	0.000	0.000	0.000	0.000	0.000	0.000
325	B	615	LEU	0	-0.068	-0.062	61.424	-0.001	-0.001	0.000	0.000	0.000	0.000
326	B	616	ALA	0	-0.056	-0.017	62.275	0.000	0.000	0.000	0.000	0.000	0.000
327	B	617	GLY	0	0.022	0.019	58.259	0.000	0.000	0.000	0.000	0.000	0.000
328	B	618	ASP	-1	-0.816	-0.922	54.889	-0.060	-0.060	0.000	0.000	0.000	0.000
329	B	619	ARG	1	0.846	0.914	54.087	0.052	0.052	0.000	0.000	0.000	0.000
330	B	620	THR	0	-0.034	-0.024	51.391	-0.002	-0.002	0.000	0.000	0.000	0.000
331	B	621	LYS	1	0.792	0.914	49.748	0.063	0.063	0.000	0.000	0.000	0.000
332	B	622	ASP	-1	-0.835	-0.900	45.473	-0.087	-0.087	0.000	0.000	0.000	0.000
333	B	623	PHE	0	-0.041	-0.023	47.314	0.003	0.003	0.000	0.000	0.000	0.000
334	B	624	HIS	0	-0.007	-0.025	42.485	-0.008	-0.008	0.000	0.000	0.000	0.000
335	B	625	PHE	0	0.006	-0.006	41.657	0.004	0.004	0.000	0.000	0.000	0.000
336	B	626	GLU	-1	-0.932	-0.962	38.823	-0.085	-0.085	0.000	0.000	0.000	0.000
337	B	627	ILE	0	-0.018	-0.025	36.237	0.005	0.005	0.000	0.000	0.000	0.000
338	B	628	GLU	-1	-0.836	-0.920	35.127	-0.081	-0.081	0.000	0.000	0.000	0.000
339	B	629	LEU	0	-0.039	-0.020	32.259	0.004	0.004	0.000	0.000	0.000	0.000
340	B	630	LYS	1	0.871	0.930	32.159	0.068	0.068	0.000	0.000	0.000	0.000
341	B	631	ASN	0	-0.006	-0.024	27.035	0.008	0.008	0.000	0.000	0.000	0.000
342	B	632	ASN	0	0.027	0.008	30.115	0.013	0.013	0.000	0.000	0.000	0.000
343	B	633	LYS	1	0.928	0.974	25.870	0.085	0.085	0.000	0.000	0.000	0.000
344	B	634	GLN	0	0.020	0.022	31.209	0.004	0.004	0.000	0.000	0.000	0.000
345	B	635	GLU	-1	-0.870	-0.923	26.814	-0.084	-0.084	0.000	0.000	0.000	0.000
346	B	636	LEU	0	-0.030	-0.010	29.955	-0.005	-0.005	0.000	0.000	0.000	0.000
347	B	637	LEU	0	0.015	0.011	27.321	-0.004	-0.004	0.000	0.000	0.000	0.000
348	B	638	SER	0	-0.005	-0.009	25.003	0.005	0.005	0.000	0.000	0.000	0.000
349	B	639	GLN	0	-0.018	-0.005	23.791	-0.005	-0.005	0.000	0.000	0.000	0.000
350	B	640	THR	0	-0.024	-0.027	23.902	0.006	0.006	0.000	0.000	0.000	0.000
351	B	641	VAL	0	-0.003	0.005	25.737	-0.001	-0.001	0.000	0.000	0.000	0.000
352	B	642	LYS	1	0.984	0.997	25.321	0.259	0.259	0.000	0.000	0.000	0.000
353	B	643	THR	0	-0.020	-0.023	29.588	0.015	0.015	0.000	0.000	0.000	0.000
354	B	644	ASP	-1	-0.788	-0.881	32.866	-0.132	-0.132	0.000	0.000	0.000	0.000
355	B	645	LYS	1	0.847	0.938	35.081	0.114	0.114	0.000	0.000	0.000	0.000
356	B	646	THR	0	0.007	0.003	31.951	-0.008	-0.008	0.000	0.000	0.000	0.000
357	B	647	ASN	0	-0.031	-0.016	27.214	0.010	0.010	0.000	0.000	0.000	0.000
358	B	648	LEU	0	0.009	0.006	29.664	0.005	0.005	0.000	0.000	0.000	0.000
359	B	649	GLU	-1	-0.860	-0.926	25.156	-0.228	-0.228	0.000	0.000	0.000	0.000
360	B	650	PHE	0	-0.030	-0.012	28.060	0.014	0.014	0.000	0.000	0.000	0.000
361	B	651	LYS	1	0.905	0.948	27.086	0.167	0.167	0.000	0.000	0.000	0.000
362	B	652	ASP	-1	-0.905	-0.955	28.543	-0.082	-0.082	0.000	0.000	0.000	0.000
363	B	653	GLY	0	-0.003	0.000	29.897	0.010	0.010	0.000	0.000	0.000	0.000
364	B	654	LYS	1	0.838	0.929	31.766	0.083	0.083	0.000	0.000	0.000	0.000
365	B	655	ALA	0	0.045	0.027	32.410	-0.010	-0.010	0.000	0.000	0.000	0.000
366	B	656	THR	0	-0.036	-0.017	34.583	0.007	0.007	0.000	0.000	0.000	0.000
367	B	657	ILE	0	-0.004	0.009	36.614	-0.006	-0.006	0.000	0.000	0.000	0.000
368	B	658	ASN	0	-0.032	-0.029	39.022	0.002	0.002	0.000	0.000	0.000	0.000
369	B	659	LEU	0	-0.016	0.011	41.868	-0.004	-0.004	0.000	0.000	0.000	0.000
370	B	660	LYS	1	0.871	0.928	44.783	0.091	0.091	0.000	0.000	0.000	0.000
371	B	661	HIS	0	0.012	0.001	48.250	-0.001	-0.001	0.000	0.000	0.000	0.000
372	B	662	GLY	0	-0.043	-0.018	49.674	0.000	0.000	0.000	0.000	0.000	0.000
373	B	663	GLU	-1	-0.899	-0.937	43.495	-0.099	-0.099	0.000	0.000	0.000	0.000
374	B	664	SER	0	-0.014	-0.032	42.864	0.004	0.004	0.000	0.000	0.000	0.000
375	B	665	LEU	0	-0.045	-0.022	36.230	-0.003	-0.003	0.000	0.000	0.000	0.000
376	B	666	THR	0	-0.034	-0.023	36.737	0.008	0.008	0.000	0.000	0.000	0.000
377	B	667	LEU	0	0.000	-0.002	33.874	-0.008	-0.008	0.000	0.000	0.000	0.000
378	B	668	GLN	0	-0.003	-0.017	31.498	-0.001	-0.001	0.000	0.000	0.000	0.000
379	B	669	GLY	0	0.011	0.011	29.322	-0.009	-0.009	0.000	0.000	0.000	0.000
380	B	670	LEU	0	-0.016	0.002	28.771	-0.008	-0.008	0.000	0.000	0.000	0.000
381	B	671	PRO	0	0.024	0.006	28.150	0.003	0.003	0.000	0.000	0.000	0.000
382	B	672	GLU	-1	-0.754	-0.889	30.146	-0.087	-0.087	0.000	0.000	0.000	0.000
383	B	673	GLY	0	-0.041	-0.022	32.142	0.000	0.000	0.000	0.000	0.000	0.000
384	B	674	TYR	0	-0.016	0.000	32.677	0.005	0.005	0.000	0.000	0.000	0.000
385	B	675	SER	0	-0.019	-0.010	34.214	0.007	0.007	0.000	0.000	0.000	0.000
386	B	676	TYR	0	-0.003	-0.021	35.978	-0.003	-0.003	0.000	0.000	0.000	0.000
387	B	677	LEU	0	-0.018	-0.013	38.344	0.007	0.007	0.000	0.000	0.000	0.000
388	B	678	VAL	0	-0.002	0.000	39.753	-0.004	-0.004	0.000	0.000	0.000	0.000
389	B	679	LYS	1	0.893	0.946	42.059	0.061	0.061	0.000	0.000	0.000	0.000
390	B	680	GLU	-1	-0.765	-0.859	43.985	-0.068	-0.068	0.000	0.000	0.000	0.000
391	B	681	THR	0	-0.041	-0.046	43.730	0.003	0.003	0.000	0.000	0.000	0.000
392	B	682	ASP	-1	-0.817	-0.879	46.911	-0.067	-0.067	0.000	0.000	0.000	0.000
393	B	683	SER	0	0.058	0.037	49.691	0.001	0.001	0.000	0.000	0.000	0.000
394	B	684	GLU	-1	-0.891	-0.945	52.121	-0.050	-0.050	0.000	0.000	0.000	0.000
395	B	685	GLY	0	-0.099	-0.049	55.133	-0.001	-0.001	0.000	0.000	0.000	0.000
396	B	686	TYR	0	-0.049	-0.032	54.989	0.001	0.001	0.000	0.000	0.000	0.000
397	B	687	LYS	1	0.869	0.942	56.433	0.042	0.042	0.000	0.000	0.000	0.000
398	B	688	VAL	0	0.053	0.028	51.204	-0.001	-0.001	0.000	0.000	0.000	0.000
399	B	689	LYS	1	0.820	0.909	54.109	0.047	0.047	0.000	0.000	0.000	0.000
400	B	690	VAL	0	0.035	0.022	47.646	-0.003	-0.003	0.000	0.000	0.000	0.000
401	B	691	ASN	0	-0.003	-0.003	47.147	0.001	0.001	0.000	0.000	0.000	0.000
402	B	692	SER	0	-0.057	-0.032	51.388	0.002	0.002	0.000	0.000	0.000	0.000
403	B	693	GLN	0	-0.019	-0.003	53.007	0.003	0.003	0.000	0.000	0.000	0.000
404	B	694	GLU	-1	-0.879	-0.925	53.994	-0.043	-0.043	0.000	0.000	0.000	0.000
405	B	695	VAL	0	0.038	0.028	50.207	0.001	0.001	0.000	0.000	0.000	0.000
406	B	696	ALA	0	0.013	0.016	53.456	-0.001	-0.001	0.000	0.000	0.000	0.000
407	B	697	ASN	0	0.010	0.000	48.991	-0.001	-0.001	0.000	0.000	0.000	0.000
408	B	698	ALA	0	0.040	0.021	49.808	-0.002	-0.002	0.000	0.000	0.000	0.000
409	B	699	THR	0	-0.019	-0.029	45.055	-0.004	-0.004	0.000	0.000	0.000	0.000
410	B	700	VAL	0	-0.031	-0.011	44.722	0.003	0.003	0.000	0.000	0.000	0.000
411	B	701	SER	0	-0.009	-0.010	42.432	-0.003	-0.003	0.000	0.000	0.000	0.000
412	B	702	LYS	1	0.827	0.908	41.751	0.071	0.071	0.000	0.000	0.000	0.000
413	B	703	THR	0	0.000	-0.016	39.353	-0.004	-0.004	0.000	0.000	0.000	0.000
414	B	704	GLY	0	0.000	0.013	37.702	0.002	0.002	0.000	0.000	0.000	0.000
415	B	705	ILE	0	-0.061	-0.024	37.318	0.003	0.003	0.000	0.000	0.000	0.000
416	B	706	THR	0	0.020	0.012	36.664	-0.003	-0.003	0.000	0.000	0.000	0.000
417	B	707	SER	0	-0.036	-0.014	38.370	0.001	0.001	0.000	0.000	0.000	0.000
418	B	708	ASP	-1	-0.810	-0.878	37.761	-0.111	-0.111	0.000	0.000	0.000	0.000
419	B	709	GLU	-1	-0.792	-0.862	39.869	-0.067	-0.067	0.000	0.000	0.000	0.000
420	B	710	THR	0	-0.016	-0.025	41.422	-0.005	-0.005	0.000	0.000	0.000	0.000
421	B	711	LEU	0	-0.015	0.016	42.454	0.005	0.005	0.000	0.000	0.000	0.000
422	B	712	ALA	0	-0.023	-0.024	45.440	-0.003	-0.003	0.000	0.000	0.000	0.000
423	B	713	PHE	0	0.027	0.010	44.904	0.004	0.004	0.000	0.000	0.000	0.000
424	B	714	GLU	-1	-0.854	-0.924	49.743	-0.051	-0.051	0.000	0.000	0.000	0.000
425	B	715	ASN	0	-0.019	-0.047	51.681	0.003	0.003	0.000	0.000	0.000	0.000
426	B	716	ASN	0	-0.027	-0.010	54.402	0.002	0.002	0.000	0.000	0.000	0.000
427	B	717	LYS	1	0.948	0.963	58.188	0.047	0.047	0.000	0.000	0.000	0.000
428	B	718	GLU	-1	-0.831	-0.908	60.512	-0.043	-0.043	0.000	0.000	0.000	0.000
429	B	719	PRO	0	-0.042	-0.012	64.206	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:291:THR)