FMO DATABASE

FMODB ID: VKR21

Calculation Name: 2O1W-A-Xray372

Preferred Name: Heat shock protein 90 beta

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2O1W

Chain ID: A

ChEMBL ID: CHEMBL4748

UniProt ID: P41148

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	420
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7252378.607138
FMO2-HF: Nuclear repulsion	7083210.98235
FMO2-HF: Total energy	-169167.624788
FMO2-MP2: Total energy	-169666.200242

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(A:95:LYS)

Summations of interaction energy for fragment #1(A:95:LYS)

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.
-54.073	-51.454	0.008	-1.194	-1.432	-0.001

Interaction energy analysis for fragmet #1(A:95:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.991 / q_NPA : 0.977

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	A	97	LYS	1	0.880	0.925	3.097	29.321	31.805	0.009	-1.187	-1.306	-0.001
4	A	98	GLU	-1	-0.743	-0.830	4.873	-22.381	-22.246	-0.001	-0.007	-0.126	0.000
5	A	99	ILE	0	-0.043	-0.013	7.215	2.051	2.051	0.000	0.000	0.000	0.000
6	A	100	PHE	0	0.046	0.021	9.060	1.626	1.626	0.000	0.000	0.000	0.000
7	A	101	LEU	0	0.010	0.015	10.994	1.368	1.368	0.000	0.000	0.000	0.000
8	A	102	ARG	1	0.847	0.917	10.468	24.828	24.828	0.000	0.000	0.000	0.000
9	A	103	GLU	-1	-0.834	-0.902	12.595	-20.212	-20.212	0.000	0.000	0.000	0.000
10	A	104	LEU	0	0.005	0.008	15.099	1.121	1.121	0.000	0.000	0.000	0.000
11	A	105	ILE	0	-0.009	0.003	17.095	0.943	0.943	0.000	0.000	0.000	0.000
12	A	106	SER	0	-0.018	-0.008	17.990	0.661	0.661	0.000	0.000	0.000	0.000
13	A	107	ASN	0	-0.068	-0.053	18.676	0.200	0.200	0.000	0.000	0.000	0.000
14	A	108	ALA	0	0.030	0.028	21.085	0.641	0.641	0.000	0.000	0.000	0.000
15	A	109	SER	0	0.036	0.011	22.826	0.678	0.678	0.000	0.000	0.000	0.000
16	A	110	ASP	-1	-0.903	-0.952	22.335	-13.280	-13.280	0.000	0.000	0.000	0.000
17	A	111	ALA	0	-0.043	-0.020	25.176	0.512	0.512	0.000	0.000	0.000	0.000
18	A	112	LEU	0	-0.010	0.015	26.766	0.503	0.503	0.000	0.000	0.000	0.000
19	A	113	ASP	-1	-0.786	-0.912	28.434	-10.098	-10.098	0.000	0.000	0.000	0.000
20	A	114	LYS	1	0.891	0.959	25.413	12.300	12.300	0.000	0.000	0.000	0.000
21	A	115	ILE	0	0.019	0.018	31.239	0.269	0.269	0.000	0.000	0.000	0.000
22	A	116	ARG	1	0.855	0.936	31.506	9.864	9.864	0.000	0.000	0.000	0.000
23	A	117	LEU	0	-0.006	-0.002	32.254	0.324	0.324	0.000	0.000	0.000	0.000
24	A	118	ILE	0	-0.051	-0.009	34.826	0.230	0.230	0.000	0.000	0.000	0.000
25	A	119	SER	0	-0.002	-0.024	37.549	0.239	0.239	0.000	0.000	0.000	0.000
26	A	120	LEU	0	-0.058	-0.018	37.586	0.180	0.180	0.000	0.000	0.000	0.000
27	A	121	THR	0	-0.093	-0.061	41.023	0.142	0.142	0.000	0.000	0.000	0.000
28	A	122	ASP	-1	-0.850	-0.918	41.350	-7.219	-7.219	0.000	0.000	0.000	0.000
29	A	123	GLU	-1	-0.902	-0.949	42.317	-6.890	-6.890	0.000	0.000	0.000	0.000
30	A	124	ASN	0	-0.088	-0.057	43.451	0.093	0.093	0.000	0.000	0.000	0.000
31	A	125	ALA	0	-0.020	0.003	38.282	-0.103	-0.103	0.000	0.000	0.000	0.000
32	A	126	LEU	0	0.039	0.002	36.501	-0.245	-0.245	0.000	0.000	0.000	0.000
33	A	127	ALA	0	0.073	0.040	38.958	-0.073	-0.073	0.000	0.000	0.000	0.000
34	A	128	GLY	0	-0.039	-0.006	38.314	0.090	0.090	0.000	0.000	0.000	0.000
35	A	129	ASN	0	-0.035	-0.036	33.925	0.084	0.084	0.000	0.000	0.000	0.000
36	A	130	GLU	-1	-0.852	-0.921	36.518	-7.686	-7.686	0.000	0.000	0.000	0.000
37	A	131	GLU	-1	-0.821	-0.862	32.724	-9.194	-9.194	0.000	0.000	0.000	0.000
38	A	132	LEU	0	0.001	0.004	31.944	-0.139	-0.139	0.000	0.000	0.000	0.000
39	A	133	THR	0	-0.062	-0.050	29.242	-0.193	-0.193	0.000	0.000	0.000	0.000
40	A	134	VAL	0	0.040	0.022	22.551	-0.124	-0.124	0.000	0.000	0.000	0.000
41	A	135	LYS	1	0.793	0.884	25.223	9.468	9.468	0.000	0.000	0.000	0.000
42	A	136	ILE	0	0.026	0.020	19.176	-0.129	-0.129	0.000	0.000	0.000	0.000
43	A	137	LYS	1	0.913	0.949	21.997	10.423	10.423	0.000	0.000	0.000	0.000
44	A	138	CYS	0	0.000	0.013	19.831	-0.346	-0.346	0.000	0.000	0.000	0.000
45	A	139	ASP	-1	-0.810	-0.909	21.313	-9.936	-9.936	0.000	0.000	0.000	0.000
46	A	140	LYS	1	0.889	0.938	20.675	12.052	12.052	0.000	0.000	0.000	0.000
47	A	141	GLU	-1	-0.889	-0.950	22.026	-10.919	-10.919	0.000	0.000	0.000	0.000
48	A	142	LYS	1	0.760	0.868	23.948	10.344	10.344	0.000	0.000	0.000	0.000
49	A	143	ASN	0	-0.012	-0.012	17.235	-0.381	-0.381	0.000	0.000	0.000	0.000
50	A	144	LEU	0	-0.029	-0.013	18.852	-0.389	-0.389	0.000	0.000	0.000	0.000
51	A	145	LEU	0	-0.013	-0.002	15.218	0.050	0.050	0.000	0.000	0.000	0.000
52	A	146	HIS	0	-0.017	0.006	18.877	-0.193	-0.193	0.000	0.000	0.000	0.000
53	A	147	VAL	0	0.006	-0.011	17.861	-0.060	-0.060	0.000	0.000	0.000	0.000
54	A	148	THR	0	-0.025	-0.018	21.218	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	149	ASP	-1	-0.807	-0.900	24.815	-11.485	-11.485	0.000	0.000	0.000	0.000
56	A	150	THR	0	-0.001	-0.021	26.560	0.077	0.077	0.000	0.000	0.000	0.000
57	A	151	GLY	0	0.040	0.007	28.646	0.274	0.274	0.000	0.000	0.000	0.000
58	A	152	VAL	0	-0.073	-0.043	29.293	0.253	0.253	0.000	0.000	0.000	0.000
59	A	153	GLY	0	0.057	0.041	29.078	0.289	0.289	0.000	0.000	0.000	0.000
60	A	154	MET	0	-0.063	-0.035	24.448	-0.158	-0.158	0.000	0.000	0.000	0.000
61	A	155	THR	0	-0.042	-0.045	30.186	0.164	0.164	0.000	0.000	0.000	0.000
62	A	156	ARG	1	0.894	0.933	31.225	8.395	8.395	0.000	0.000	0.000	0.000
63	A	157	GLU	-1	-0.814	-0.909	31.217	-9.043	-9.043	0.000	0.000	0.000	0.000
64	A	158	GLU	-1	-0.895	-0.929	29.525	-9.942	-9.942	0.000	0.000	0.000	0.000
65	A	159	LEU	0	0.013	0.007	26.272	-0.453	-0.453	0.000	0.000	0.000	0.000
66	A	160	VAL	0	0.001	0.001	26.292	-0.399	-0.399	0.000	0.000	0.000	0.000
67	A	161	LYS	1	0.907	0.972	27.032	9.781	9.781	0.000	0.000	0.000	0.000
68	A	162	ASN	0	-0.026	-0.038	25.026	-0.189	-0.189	0.000	0.000	0.000	0.000
69	A	163	LEU	0	-0.008	0.007	21.235	-0.586	-0.586	0.000	0.000	0.000	0.000
70	A	164	GLY	0	0.033	0.035	21.929	-0.545	-0.545	0.000	0.000	0.000	0.000
71	A	165	THR	0	-0.088	-0.039	24.274	0.216	0.216	0.000	0.000	0.000	0.000
72	A	197	VAL	0	0.029	-0.002	17.955	-0.050	-0.050	0.000	0.000	0.000	0.000
73	A	198	GLY	0	0.046	0.023	14.195	-0.546	-0.546	0.000	0.000	0.000	0.000
74	A	199	PHE	0	0.014	0.017	13.390	-1.429	-1.429	0.000	0.000	0.000	0.000
75	A	200	TYR	0	0.031	0.009	14.154	-0.399	-0.399	0.000	0.000	0.000	0.000
76	A	201	SER	0	-0.044	-0.034	9.434	-0.450	-0.450	0.000	0.000	0.000	0.000
77	A	202	ALA	0	0.027	0.005	9.610	-1.027	-1.027	0.000	0.000	0.000	0.000
78	A	203	PHE	0	0.047	0.018	11.745	0.056	0.056	0.000	0.000	0.000	0.000
79	A	204	LEU	0	-0.074	-0.034	5.394	-1.100	-1.100	0.000	0.000	0.000	0.000
80	A	205	VAL	0	-0.038	-0.021	7.741	-1.102	-1.102	0.000	0.000	0.000	0.000
81	A	206	ALA	0	0.030	0.030	9.859	1.024	1.024	0.000	0.000	0.000	0.000
82	A	207	ASP	-1	-0.826	-0.897	13.288	-18.010	-18.010	0.000	0.000	0.000	0.000
83	A	208	LYS	1	0.823	0.903	15.662	12.575	12.575	0.000	0.000	0.000	0.000
84	A	209	VAL	0	-0.025	0.006	15.616	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	210	ILE	0	0.002	-0.007	18.474	0.474	0.474	0.000	0.000	0.000	0.000
86	A	211	VAL	0	-0.010	-0.006	21.442	-0.210	-0.210	0.000	0.000	0.000	0.000
87	A	212	THR	0	0.014	0.021	23.762	0.488	0.488	0.000	0.000	0.000	0.000
88	A	213	SER	0	-0.033	-0.027	26.836	-0.219	-0.219	0.000	0.000	0.000	0.000
89	A	214	LYS	1	0.874	0.938	29.058	8.460	8.460	0.000	0.000	0.000	0.000
90	A	215	HIS	0	0.074	0.065	32.543	0.176	0.176	0.000	0.000	0.000	0.000
91	A	216	ASN	0	0.009	-0.016	33.847	0.114	0.114	0.000	0.000	0.000	0.000
92	A	217	ASN	0	-0.055	-0.033	37.085	0.303	0.303	0.000	0.000	0.000	0.000
93	A	218	ASP	-1	-0.784	-0.871	35.326	-8.331	-8.331	0.000	0.000	0.000	0.000
94	A	219	THR	0	-0.051	-0.033	37.463	0.037	0.037	0.000	0.000	0.000	0.000
95	A	220	GLN	0	-0.021	-0.031	32.311	-0.092	-0.092	0.000	0.000	0.000	0.000
96	A	221	HIS	0	-0.007	-0.006	31.166	0.211	0.211	0.000	0.000	0.000	0.000
97	A	222	ILE	0	-0.043	-0.017	26.982	-0.205	-0.205	0.000	0.000	0.000	0.000
98	A	223	TRP	0	0.038	0.026	19.580	0.115	0.115	0.000	0.000	0.000	0.000
99	A	224	GLU	-1	-0.817	-0.882	22.921	-11.603	-11.603	0.000	0.000	0.000	0.000
100	A	225	SER	0	0.033	-0.002	20.052	-0.079	-0.079	0.000	0.000	0.000	0.000
101	A	226	ASP	-1	-0.766	-0.878	18.284	-13.746	-13.746	0.000	0.000	0.000	0.000
102	A	227	SER	0	-0.131	-0.058	15.712	-1.181	-1.181	0.000	0.000	0.000	0.000
103	A	228	ASN	0	-0.076	-0.040	17.891	-0.553	-0.553	0.000	0.000	0.000	0.000
104	A	229	GLU	-1	-0.934	-0.965	20.591	-10.625	-10.625	0.000	0.000	0.000	0.000
105	A	230	PHE	0	-0.046	-0.017	22.153	-0.456	-0.456	0.000	0.000	0.000	0.000
106	A	231	SER	0	-0.042	-0.022	24.487	0.525	0.525	0.000	0.000	0.000	0.000
107	A	232	VAL	0	-0.003	-0.028	27.072	-0.246	-0.246	0.000	0.000	0.000	0.000
108	A	233	ILE	0	-0.037	-0.004	29.685	0.333	0.333	0.000	0.000	0.000	0.000
109	A	234	ALA	0	0.054	0.023	32.146	-0.157	-0.157	0.000	0.000	0.000	0.000
110	A	235	ASP	-1	-0.745	-0.848	31.993	-9.046	-9.046	0.000	0.000	0.000	0.000
111	A	236	PRO	0	-0.008	0.000	33.274	0.238	0.238	0.000	0.000	0.000	0.000
112	A	237	ARG	1	0.788	0.858	28.750	9.594	9.594	0.000	0.000	0.000	0.000
113	A	238	GLY	0	0.011	0.015	36.094	0.157	0.157	0.000	0.000	0.000	0.000
114	A	239	ASN	0	-0.019	-0.027	35.646	-0.408	-0.408	0.000	0.000	0.000	0.000
115	A	240	THR	0	0.015	0.010	32.434	0.059	0.059	0.000	0.000	0.000	0.000
116	A	241	LEU	0	-0.037	-0.008	29.256	-0.084	-0.084	0.000	0.000	0.000	0.000
117	A	242	GLY	0	-0.003	0.014	33.251	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	243	ARG	1	0.734	0.840	33.096	8.946	8.946	0.000	0.000	0.000	0.000
119	A	244	GLY	0	-0.021	0.017	30.040	-0.042	-0.042	0.000	0.000	0.000	0.000
120	A	245	THR	0	-0.049	-0.043	24.515	0.130	0.130	0.000	0.000	0.000	0.000
121	A	246	THR	0	0.005	0.011	24.371	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	247	ILE	0	-0.001	0.014	18.232	0.073	0.073	0.000	0.000	0.000	0.000
123	A	248	THR	0	-0.011	-0.024	20.518	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	249	LEU	0	-0.047	-0.022	14.383	-0.269	-0.269	0.000	0.000	0.000	0.000
125	A	250	VAL	0	0.038	0.013	17.723	0.230	0.230	0.000	0.000	0.000	0.000
126	A	251	LEU	0	-0.006	-0.010	13.346	-0.658	-0.658	0.000	0.000	0.000	0.000
127	A	252	LYS	1	0.854	0.928	9.960	20.347	20.347	0.000	0.000	0.000	0.000
128	A	253	GLU	-1	-0.904	-0.949	13.303	-15.194	-15.194	0.000	0.000	0.000	0.000
129	A	254	GLU	-1	-0.864	-0.920	8.493	-22.390	-22.390	0.000	0.000	0.000	0.000
130	A	255	ALA	0	-0.041	-0.024	9.712	-1.619	-1.619	0.000	0.000	0.000	0.000
131	A	256	SER	0	0.029	-0.009	10.923	0.768	0.768	0.000	0.000	0.000	0.000
132	A	257	ASP	-1	-0.897	-0.944	12.043	-17.398	-17.398	0.000	0.000	0.000	0.000
133	A	258	TYR	0	-0.076	-0.048	7.939	-0.281	-0.281	0.000	0.000	0.000	0.000
134	A	259	LEU	0	0.017	0.016	14.190	0.674	0.674	0.000	0.000	0.000	0.000
135	A	260	GLU	-1	-0.832	-0.886	16.989	-12.040	-12.040	0.000	0.000	0.000	0.000
136	A	261	LEU	0	-0.003	-0.013	18.380	-0.378	-0.378	0.000	0.000	0.000	0.000
137	A	262	ASP	-1	-0.864	-0.950	20.425	-12.105	-12.105	0.000	0.000	0.000	0.000
138	A	263	THR	0	-0.002	0.008	13.988	-0.207	-0.207	0.000	0.000	0.000	0.000
139	A	264	ILE	0	0.015	0.008	15.239	-0.717	-0.717	0.000	0.000	0.000	0.000
140	A	265	LYS	1	0.829	0.909	17.497	11.020	11.020	0.000	0.000	0.000	0.000
141	A	266	ASN	0	-0.049	-0.019	15.995	-0.721	-0.721	0.000	0.000	0.000	0.000
142	A	267	LEU	0	0.009	-0.002	11.972	-0.263	-0.263	0.000	0.000	0.000	0.000
143	A	268	VAL	0	0.044	0.017	15.547	-0.257	-0.257	0.000	0.000	0.000	0.000
144	A	269	LYS	1	0.939	0.991	18.324	12.380	12.380	0.000	0.000	0.000	0.000
145	A	270	LYS	1	0.792	0.890	11.508	22.126	22.126	0.000	0.000	0.000	0.000
146	A	271	TYR	0	-0.059	-0.066	10.728	-0.557	-0.557	0.000	0.000	0.000	0.000
147	A	272	SER	0	0.005	-0.021	17.479	0.378	0.378	0.000	0.000	0.000	0.000
148	A	273	GLN	0	-0.076	-0.021	20.828	0.027	0.027	0.000	0.000	0.000	0.000
149	A	274	PHE	0	0.008	-0.012	20.253	0.520	0.520	0.000	0.000	0.000	0.000
150	A	275	ILE	0	0.001	0.017	20.759	0.099	0.099	0.000	0.000	0.000	0.000
151	A	276	ASN	0	-0.025	-0.017	24.494	0.442	0.442	0.000	0.000	0.000	0.000
152	A	277	PHE	0	0.010	-0.002	26.993	0.440	0.440	0.000	0.000	0.000	0.000
153	A	278	PRO	0	-0.047	0.002	27.186	-0.336	-0.336	0.000	0.000	0.000	0.000
154	A	279	ILE	0	0.061	0.016	22.007	0.039	0.039	0.000	0.000	0.000	0.000
155	A	280	TYR	0	-0.019	-0.018	25.471	0.136	0.136	0.000	0.000	0.000	0.000
156	A	281	VAL	0	0.014	0.003	21.675	-0.326	-0.326	0.000	0.000	0.000	0.000
157	A	282	TRP	0	-0.031	-0.012	24.430	0.416	0.416	0.000	0.000	0.000	0.000
158	A	283	SER	0	-0.032	-0.052	25.343	-0.223	-0.223	0.000	0.000	0.000	0.000
159	A	284	SER	0	0.035	0.028	27.182	0.306	0.306	0.000	0.000	0.000	0.000
160	A	285	LYS	1	0.869	0.917	29.511	8.400	8.400	0.000	0.000	0.000	0.000
161	A	286	THR	0	-0.008	-0.033	32.369	0.109	0.109	0.000	0.000	0.000	0.000
162	A	287	GLY	0	0.022	0.029	35.513	0.094	0.094	0.000	0.000	0.000	0.000
163	A	288	GLY	0	0.014	-0.013	37.352	0.092	0.092	0.000	0.000	0.000	0.000
164	A	289	GLY	0	-0.003	0.018	40.461	0.159	0.159	0.000	0.000	0.000	0.000
165	A	290	GLY	0	-0.018	0.001	40.571	0.151	0.151	0.000	0.000	0.000	0.000
166	A	328	LYS	1	0.955	0.968	38.783	7.100	7.100	0.000	0.000	0.000	0.000
167	A	329	THR	0	0.016	0.002	32.705	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	330	VAL	0	-0.053	-0.021	34.543	0.214	0.214	0.000	0.000	0.000	0.000
169	A	331	TRP	0	0.020	0.003	26.230	-0.198	-0.198	0.000	0.000	0.000	0.000
170	A	332	ASP	-1	-0.832	-0.899	30.849	-8.292	-8.292	0.000	0.000	0.000	0.000
171	A	333	TRP	0	0.008	-0.005	26.251	-0.437	-0.437	0.000	0.000	0.000	0.000
172	A	334	GLU	-1	-0.808	-0.861	26.705	-10.472	-10.472	0.000	0.000	0.000	0.000
173	A	335	LEU	0	-0.027	-0.007	26.754	-0.364	-0.364	0.000	0.000	0.000	0.000
174	A	336	MET	0	-0.030	-0.003	22.641	-0.213	-0.213	0.000	0.000	0.000	0.000
175	A	337	ASN	0	-0.036	-0.037	24.612	-0.286	-0.286	0.000	0.000	0.000	0.000
176	A	338	ASP	-1	-0.819	-0.908	26.524	-9.321	-9.321	0.000	0.000	0.000	0.000
177	A	339	ILE	0	0.005	0.006	28.062	-0.319	-0.319	0.000	0.000	0.000	0.000
178	A	340	LYS	1	0.833	0.920	30.504	9.014	9.014	0.000	0.000	0.000	0.000
179	A	341	PRO	0	0.034	0.028	29.465	-0.206	-0.206	0.000	0.000	0.000	0.000
180	A	342	ILE	0	0.040	0.003	26.266	0.335	0.335	0.000	0.000	0.000	0.000
181	A	343	TRP	0	-0.026	-0.028	27.743	0.134	0.134	0.000	0.000	0.000	0.000
182	A	344	GLN	0	-0.059	-0.038	32.124	0.492	0.492	0.000	0.000	0.000	0.000
183	A	345	ARG	1	0.755	0.848	27.872	10.678	10.678	0.000	0.000	0.000	0.000
184	A	346	PRO	0	-0.020	-0.010	34.530	0.002	0.002	0.000	0.000	0.000	0.000
185	A	347	SER	0	0.060	0.007	34.104	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	348	LYS	1	0.825	0.904	34.134	7.855	7.855	0.000	0.000	0.000	0.000
187	A	349	GLU	-1	-0.833	-0.904	34.202	-8.365	-8.365	0.000	0.000	0.000	0.000
188	A	350	VAL	0	-0.054	-0.011	28.852	-0.189	-0.189	0.000	0.000	0.000	0.000
189	A	351	GLU	-1	-0.827	-0.906	27.052	-10.188	-10.188	0.000	0.000	0.000	0.000
190	A	352	ASP	-1	-0.800	-0.875	26.481	-11.988	-11.988	0.000	0.000	0.000	0.000
191	A	353	ASP	-1	-0.860	-0.931	22.508	-13.494	-13.494	0.000	0.000	0.000	0.000
192	A	354	GLU	-1	-0.811	-0.871	22.358	-11.858	-11.858	0.000	0.000	0.000	0.000
193	A	355	TYR	0	-0.030	-0.049	23.872	-0.217	-0.217	0.000	0.000	0.000	0.000
194	A	356	LYS	1	0.829	0.907	20.740	12.387	12.387	0.000	0.000	0.000	0.000
195	A	357	ALA	0	0.006	-0.003	19.022	-0.641	-0.641	0.000	0.000	0.000	0.000
196	A	358	PHE	0	0.011	0.005	19.575	-0.406	-0.406	0.000	0.000	0.000	0.000
197	A	359	TYR	0	0.062	0.043	18.936	0.212	0.212	0.000	0.000	0.000	0.000
198	A	360	LYS	1	0.815	0.905	15.741	16.982	16.982	0.000	0.000	0.000	0.000
199	A	361	SER	0	-0.096	-0.056	16.701	-0.766	-0.766	0.000	0.000	0.000	0.000
200	A	362	PHE	0	-0.027	-0.019	18.409	-0.347	-0.347	0.000	0.000	0.000	0.000
201	A	363	SER	0	-0.025	-0.029	18.941	0.615	0.615	0.000	0.000	0.000	0.000
202	A	364	LYS	1	0.883	0.951	13.302	17.634	17.634	0.000	0.000	0.000	0.000
203	A	365	GLU	-1	-0.729	-0.817	13.830	-15.435	-15.435	0.000	0.000	0.000	0.000
204	A	366	SER	0	-0.045	-0.045	12.033	-1.377	-1.377	0.000	0.000	0.000	0.000
205	A	367	ASP	-1	-0.828	-0.882	14.018	-16.980	-16.980	0.000	0.000	0.000	0.000
206	A	368	ASP	-1	-0.823	-0.915	16.559	-14.828	-14.828	0.000	0.000	0.000	0.000
207	A	369	PRO	0	-0.026	0.006	20.079	0.175	0.175	0.000	0.000	0.000	0.000
208	A	370	MET	0	-0.032	0.008	22.791	0.568	0.568	0.000	0.000	0.000	0.000
209	A	371	ALA	0	-0.015	-0.016	25.458	0.416	0.416	0.000	0.000	0.000	0.000
210	A	372	TYR	0	-0.008	-0.039	26.400	-0.155	-0.155	0.000	0.000	0.000	0.000
211	A	373	ILE	0	-0.035	-0.019	28.956	0.366	0.366	0.000	0.000	0.000	0.000
212	A	374	HIS	0	0.018	0.053	31.721	-0.305	-0.305	0.000	0.000	0.000	0.000
213	A	375	PHE	0	-0.049	-0.027	33.465	0.269	0.269	0.000	0.000	0.000	0.000
214	A	376	THR	0	0.002	-0.015	36.819	-0.197	-0.197	0.000	0.000	0.000	0.000
215	A	377	ALA	0	-0.015	-0.006	39.601	0.114	0.114	0.000	0.000	0.000	0.000
216	A	378	GLU	-1	-0.760	-0.861	41.866	-7.199	-7.199	0.000	0.000	0.000	0.000
217	A	379	GLY	0	-0.032	-0.020	45.516	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	380	GLU	-1	-0.829	-0.900	48.379	-6.338	-6.338	0.000	0.000	0.000	0.000
219	A	381	VAL	0	0.013	0.013	43.623	0.014	0.014	0.000	0.000	0.000	0.000
220	A	382	THR	0	-0.018	-0.016	43.416	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	383	PHE	0	0.010	-0.008	37.279	-0.069	-0.069	0.000	0.000	0.000	0.000
222	A	384	LYS	1	0.872	0.945	36.361	7.894	7.894	0.000	0.000	0.000	0.000
223	A	385	SER	0	-0.041	-0.041	33.136	-0.114	-0.114	0.000	0.000	0.000	0.000
224	A	386	ILE	0	0.034	0.016	28.264	0.117	0.117	0.000	0.000	0.000	0.000
225	A	387	LEU	0	-0.042	0.000	29.625	-0.164	-0.164	0.000	0.000	0.000	0.000
226	A	388	PHE	0	0.061	0.000	25.138	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	389	VAL	0	-0.044	-0.016	27.134	0.162	0.162	0.000	0.000	0.000	0.000
228	A	390	PRO	0	0.007	0.002	22.547	-0.214	-0.214	0.000	0.000	0.000	0.000
229	A	391	THR	0	-0.002	-0.053	19.673	0.789	0.789	0.000	0.000	0.000	0.000
230	A	392	SER	0	0.002	-0.004	21.150	0.042	0.042	0.000	0.000	0.000	0.000
231	A	393	ALA	0	-0.043	-0.017	23.072	-0.096	-0.096	0.000	0.000	0.000	0.000
232	A	394	PRO	0	0.009	0.012	22.540	-0.358	-0.358	0.000	0.000	0.000	0.000
233	A	395	ARG	1	0.910	0.956	22.159	11.913	11.913	0.000	0.000	0.000	0.000
234	A	408	TYR	0	0.025	0.001	23.305	-0.115	-0.115	0.000	0.000	0.000	0.000
235	A	409	ILE	0	-0.032	-0.019	26.915	-0.182	-0.182	0.000	0.000	0.000	0.000
236	A	410	LYS	1	0.860	0.933	23.877	12.741	12.741	0.000	0.000	0.000	0.000
237	A	411	LEU	0	-0.028	-0.011	29.800	0.180	0.180	0.000	0.000	0.000	0.000
238	A	412	TYR	0	0.013	-0.003	27.993	-0.227	-0.227	0.000	0.000	0.000	0.000
239	A	413	VAL	0	0.003	-0.013	34.369	0.216	0.216	0.000	0.000	0.000	0.000
240	A	414	ARG	1	0.800	0.898	37.724	7.283	7.283	0.000	0.000	0.000	0.000
241	A	415	ARG	1	0.898	0.938	34.167	8.514	8.514	0.000	0.000	0.000	0.000
242	A	416	VAL	0	-0.011	0.005	33.478	-0.314	-0.314	0.000	0.000	0.000	0.000
243	A	417	PHE	0	-0.009	-0.001	28.935	0.105	0.105	0.000	0.000	0.000	0.000
244	A	418	ILE	0	-0.027	-0.020	32.264	0.204	0.204	0.000	0.000	0.000	0.000
245	A	419	THR	0	0.014	-0.007	31.646	-0.072	-0.072	0.000	0.000	0.000	0.000
246	A	420	ASP	-1	-0.793	-0.907	26.502	-11.722	-11.722	0.000	0.000	0.000	0.000
247	A	421	ASP	-1	-0.854	-0.904	30.035	-10.489	-10.489	0.000	0.000	0.000	0.000
248	A	422	PHE	0	-0.039	-0.017	31.713	0.319	0.319	0.000	0.000	0.000	0.000
249	A	423	HIS	0	0.013	-0.013	29.499	0.085	0.085	0.000	0.000	0.000	0.000
250	A	424	ASP	-1	-0.900	-0.938	34.290	-7.911	-7.911	0.000	0.000	0.000	0.000
251	A	425	MET	0	0.013	0.018	34.374	0.342	0.342	0.000	0.000	0.000	0.000
252	A	426	MET	0	-0.022	-0.010	33.427	0.229	0.229	0.000	0.000	0.000	0.000
253	A	427	PRO	0	-0.032	-0.014	36.279	0.088	0.088	0.000	0.000	0.000	0.000
254	A	428	LYS	1	0.976	0.986	35.078	8.440	8.440	0.000	0.000	0.000	0.000
255	A	429	TYR	0	-0.060	-0.031	34.443	-0.339	-0.339	0.000	0.000	0.000	0.000
256	A	430	LEU	0	-0.015	-0.009	33.224	-0.135	-0.135	0.000	0.000	0.000	0.000
257	A	431	ASN	0	-0.007	-0.010	29.965	-0.154	-0.154	0.000	0.000	0.000	0.000
258	A	432	PHE	0	-0.004	0.009	27.355	-0.243	-0.243	0.000	0.000	0.000	0.000
259	A	433	VAL	0	-0.031	-0.008	26.916	-0.401	-0.401	0.000	0.000	0.000	0.000
260	A	434	LYS	1	0.788	0.888	20.386	14.648	14.648	0.000	0.000	0.000	0.000
261	A	435	GLY	0	-0.002	-0.015	26.796	0.225	0.225	0.000	0.000	0.000	0.000
262	A	436	VAL	0	0.004	0.023	27.532	-0.095	-0.095	0.000	0.000	0.000	0.000
263	A	437	VAL	0	-0.012	0.000	30.160	0.252	0.252	0.000	0.000	0.000	0.000
264	A	438	ASP	-1	-0.711	-0.831	33.975	-8.844	-8.844	0.000	0.000	0.000	0.000
265	A	439	SER	0	-0.020	-0.017	35.867	0.228	0.228	0.000	0.000	0.000	0.000
266	A	440	ASP	-1	-0.766	-0.873	39.640	-7.758	-7.758	0.000	0.000	0.000	0.000
267	A	441	ASP	-1	-0.812	-0.894	42.259	-6.703	-6.703	0.000	0.000	0.000	0.000
268	A	442	LEU	0	-0.048	-0.019	39.662	0.130	0.130	0.000	0.000	0.000	0.000
269	A	443	PRO	0	0.002	0.006	43.407	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	444	LEU	0	0.041	0.017	38.807	-0.122	-0.122	0.000	0.000	0.000	0.000
271	A	445	ASN	0	0.004	0.008	41.565	-0.140	-0.140	0.000	0.000	0.000	0.000
272	A	446	VAL	0	-0.012	-0.003	42.788	0.208	0.208	0.000	0.000	0.000	0.000
273	A	447	SER	0	0.034	0.017	41.952	-0.297	-0.297	0.000	0.000	0.000	0.000
274	A	448	ARG	1	0.960	0.962	36.611	8.403	8.403	0.000	0.000	0.000	0.000
275	A	449	GLU	-1	-0.883	-0.925	39.917	-7.487	-7.487	0.000	0.000	0.000	0.000
276	A	450	THR	0	-0.011	-0.026	42.306	0.045	0.045	0.000	0.000	0.000	0.000
277	A	451	LEU	0	-0.030	-0.005	38.710	0.103	0.103	0.000	0.000	0.000	0.000
278	A	452	GLN	0	0.019	0.008	38.331	-0.145	-0.145	0.000	0.000	0.000	0.000
279	A	453	GLN	0	0.015	0.001	41.114	-0.081	-0.081	0.000	0.000	0.000	0.000
280	A	454	HIS	0	0.031	0.028	44.244	0.149	0.149	0.000	0.000	0.000	0.000
281	A	455	LYS	1	0.822	0.881	45.042	6.263	6.263	0.000	0.000	0.000	0.000
282	A	456	LEU	0	0.022	0.000	44.792	-0.044	-0.044	0.000	0.000	0.000	0.000
283	A	457	LEU	0	0.058	0.040	39.029	-0.088	-0.088	0.000	0.000	0.000	0.000
284	A	458	LYS	1	0.853	0.935	41.592	7.346	7.346	0.000	0.000	0.000	0.000
285	A	459	VAL	0	-0.062	-0.022	43.927	0.009	0.009	0.000	0.000	0.000	0.000
286	A	460	ILE	0	0.023	0.008	38.755	-0.043	-0.043	0.000	0.000	0.000	0.000
287	A	461	ARG	1	0.922	0.962	38.773	7.895	7.895	0.000	0.000	0.000	0.000
288	A	462	LYS	1	0.956	0.975	40.022	6.822	6.822	0.000	0.000	0.000	0.000
289	A	463	LYS	1	0.684	0.847	41.080	7.235	7.235	0.000	0.000	0.000	0.000
290	A	464	LEU	0	0.059	0.031	35.108	-0.038	-0.038	0.000	0.000	0.000	0.000
291	A	465	VAL	0	0.019	0.028	36.940	-0.174	-0.174	0.000	0.000	0.000	0.000
292	A	466	ARG	1	0.894	0.939	38.362	7.026	7.026	0.000	0.000	0.000	0.000
293	A	467	LYS	1	0.893	0.937	37.126	7.900	7.900	0.000	0.000	0.000	0.000
294	A	468	THR	0	0.038	0.006	32.927	-0.253	-0.253	0.000	0.000	0.000	0.000
295	A	469	LEU	0	-0.007	-0.007	35.084	-0.106	-0.106	0.000	0.000	0.000	0.000
296	A	470	ASP	-1	-0.851	-0.892	37.681	-7.630	-7.630	0.000	0.000	0.000	0.000
297	A	471	MET	0	-0.053	0.009	30.740	-0.070	-0.070	0.000	0.000	0.000	0.000
298	A	472	ILE	0	0.004	0.001	32.663	-0.113	-0.113	0.000	0.000	0.000	0.000
299	A	473	LYS	1	0.953	0.977	34.464	7.356	7.356	0.000	0.000	0.000	0.000
300	A	474	LYS	1	0.888	0.948	35.180	8.483	8.483	0.000	0.000	0.000	0.000
301	A	475	ILE	0	-0.038	0.000	30.569	-0.159	-0.159	0.000	0.000	0.000	0.000
302	A	476	ALA	0	0.030	0.015	33.255	0.212	0.212	0.000	0.000	0.000	0.000
303	A	477	ASP	-1	-0.874	-0.947	34.002	-8.335	-8.335	0.000	0.000	0.000	0.000
304	A	478	GLU	-1	-0.903	-0.945	33.678	-9.007	-9.007	0.000	0.000	0.000	0.000
305	A	479	LYS	1	0.908	0.957	26.532	11.199	11.199	0.000	0.000	0.000	0.000
306	A	480	TYR	0	-0.069	-0.059	30.827	-0.310	-0.310	0.000	0.000	0.000	0.000
307	A	481	ASN	0	0.029	-0.001	33.110	-0.031	-0.031	0.000	0.000	0.000	0.000
308	A	482	ASP	-1	-0.847	-0.920	30.221	-9.720	-9.720	0.000	0.000	0.000	0.000
309	A	483	THR	0	-0.097	-0.053	25.881	-0.512	-0.512	0.000	0.000	0.000	0.000
310	A	484	PHE	0	0.027	-0.009	28.583	-0.158	-0.158	0.000	0.000	0.000	0.000
311	A	485	TRP	0	-0.005	0.012	30.323	-0.010	-0.010	0.000	0.000	0.000	0.000
312	A	486	LYS	1	0.895	0.939	25.500	11.973	11.973	0.000	0.000	0.000	0.000
313	A	487	GLU	-1	-0.825	-0.868	24.852	-12.796	-12.796	0.000	0.000	0.000	0.000
314	A	488	PHE	0	-0.026	-0.025	26.139	0.072	0.072	0.000	0.000	0.000	0.000
315	A	489	GLY	0	0.066	0.024	31.417	0.308	0.308	0.000	0.000	0.000	0.000
316	A	490	THR	0	-0.022	-0.024	33.518	0.347	0.347	0.000	0.000	0.000	0.000
317	A	491	ASN	0	-0.036	-0.020	31.769	0.015	0.015	0.000	0.000	0.000	0.000
318	A	492	ILE	0	0.019	0.012	34.764	0.249	0.249	0.000	0.000	0.000	0.000
319	A	493	LYS	1	0.819	0.897	37.401	8.535	8.535	0.000	0.000	0.000	0.000
320	A	494	LEU	0	0.014	0.004	35.711	0.219	0.219	0.000	0.000	0.000	0.000
321	A	495	GLY	0	0.048	-0.003	38.700	0.171	0.171	0.000	0.000	0.000	0.000
322	A	496	VAL	0	-0.039	-0.013	40.078	0.180	0.180	0.000	0.000	0.000	0.000
323	A	497	ILE	0	-0.005	0.005	42.450	0.214	0.214	0.000	0.000	0.000	0.000
324	A	498	GLU	-1	-0.840	-0.919	39.193	-8.021	-8.021	0.000	0.000	0.000	0.000
325	A	499	ASP	-1	-0.750	-0.842	42.349	-7.233	-7.233	0.000	0.000	0.000	0.000
326	A	500	HIS	0	0.053	0.012	44.254	-0.089	-0.089	0.000	0.000	0.000	0.000
327	A	501	SER	0	-0.122	-0.080	45.652	0.095	0.095	0.000	0.000	0.000	0.000
328	A	502	ASN	0	-0.039	-0.047	42.902	0.035	0.035	0.000	0.000	0.000	0.000
329	A	503	ARG	1	0.883	0.959	44.613	6.638	6.638	0.000	0.000	0.000	0.000
330	A	504	THR	0	0.033	0.009	45.815	-0.070	-0.070	0.000	0.000	0.000	0.000
331	A	505	ARG	1	0.810	0.884	40.578	7.511	7.511	0.000	0.000	0.000	0.000
332	A	506	LEU	0	-0.002	-0.004	39.705	-0.122	-0.122	0.000	0.000	0.000	0.000
333	A	507	ALA	0	0.030	0.011	42.011	-0.116	-0.116	0.000	0.000	0.000	0.000
334	A	508	LYS	1	0.772	0.873	43.786	6.544	6.544	0.000	0.000	0.000	0.000
335	A	509	LEU	0	-0.026	0.005	37.698	-0.095	-0.095	0.000	0.000	0.000	0.000
336	A	510	LEU	0	-0.021	0.015	38.918	-0.248	-0.248	0.000	0.000	0.000	0.000
337	A	511	ARG	1	0.852	0.921	37.546	8.105	8.105	0.000	0.000	0.000	0.000
338	A	512	PHE	0	0.005	-0.002	39.828	-0.096	-0.096	0.000	0.000	0.000	0.000
339	A	513	GLN	0	0.086	0.048	39.305	-0.015	-0.015	0.000	0.000	0.000	0.000
340	A	514	SER	0	-0.021	-0.042	41.934	0.107	0.107	0.000	0.000	0.000	0.000
341	A	515	SER	0	0.043	0.013	45.210	-0.071	-0.071	0.000	0.000	0.000	0.000
342	A	516	HIS	0	-0.052	-0.009	44.744	0.185	0.185	0.000	0.000	0.000	0.000
343	A	517	HIS	0	0.044	0.032	40.172	0.098	0.098	0.000	0.000	0.000	0.000
344	A	518	PRO	0	-0.019	-0.012	41.805	-0.037	-0.037	0.000	0.000	0.000	0.000
345	A	519	SER	0	-0.062	-0.047	37.262	-0.055	-0.055	0.000	0.000	0.000	0.000
346	A	520	ASP	-1	-0.876	-0.914	38.136	-8.342	-8.342	0.000	0.000	0.000	0.000
347	A	521	ILE	0	-0.044	-0.017	35.828	0.199	0.199	0.000	0.000	0.000	0.000
348	A	522	THR	0	-0.014	-0.001	39.714	0.039	0.039	0.000	0.000	0.000	0.000
349	A	523	SER	0	-0.013	-0.026	42.261	0.009	0.009	0.000	0.000	0.000	0.000
350	A	524	LEU	0	0.024	-0.001	43.325	0.116	0.116	0.000	0.000	0.000	0.000
351	A	525	ASP	-1	-0.785	-0.904	45.771	-6.709	-6.709	0.000	0.000	0.000	0.000
352	A	526	GLN	0	0.042	0.038	42.028	0.052	0.052	0.000	0.000	0.000	0.000
353	A	527	TYR	0	0.000	0.000	47.163	0.125	0.125	0.000	0.000	0.000	0.000
354	A	528	VAL	0	-0.016	-0.032	49.198	0.146	0.146	0.000	0.000	0.000	0.000
355	A	529	GLU	-1	-0.966	-0.970	50.139	-5.983	-5.983	0.000	0.000	0.000	0.000
356	A	530	ARG	1	0.816	0.876	46.025	6.769	6.769	0.000	0.000	0.000	0.000
357	A	531	MET	0	-0.106	-0.018	52.944	0.059	0.059	0.000	0.000	0.000	0.000
358	A	532	LYS	1	0.833	0.904	55.593	5.522	5.522	0.000	0.000	0.000	0.000
359	A	533	GLU	-1	-0.868	-0.932	59.250	-5.120	-5.120	0.000	0.000	0.000	0.000
360	A	534	LYS	1	0.887	0.933	61.753	4.863	4.863	0.000	0.000	0.000	0.000
361	A	535	GLN	0	-0.022	0.001	55.087	0.076	0.076	0.000	0.000	0.000	0.000
362	A	536	ASP	-1	-0.802	-0.905	59.113	-5.361	-5.361	0.000	0.000	0.000	0.000
363	A	537	LYS	1	0.864	0.950	57.456	5.419	5.419	0.000	0.000	0.000	0.000
364	A	538	ILE	0	0.036	0.020	50.554	-0.017	-0.017	0.000	0.000	0.000	0.000
365	A	539	TYR	0	-0.014	-0.014	53.455	0.019	0.019	0.000	0.000	0.000	0.000
366	A	540	PHE	0	-0.006	-0.008	48.822	-0.123	-0.123	0.000	0.000	0.000	0.000
367	A	541	MET	0	-0.018	0.027	49.214	0.204	0.204	0.000	0.000	0.000	0.000
368	A	542	ALA	0	0.000	-0.005	46.759	-0.146	-0.146	0.000	0.000	0.000	0.000
369	A	543	GLY	0	0.015	0.004	45.525	0.167	0.167	0.000	0.000	0.000	0.000
370	A	544	SER	0	-0.036	-0.020	41.162	-0.145	-0.145	0.000	0.000	0.000	0.000
371	A	545	SER	0	-0.022	-0.013	40.842	-0.233	-0.233	0.000	0.000	0.000	0.000
372	A	546	ARG	1	0.847	0.904	40.824	7.601	7.601	0.000	0.000	0.000	0.000
373	A	547	LYS	1	1.002	0.998	41.944	7.657	7.657	0.000	0.000	0.000	0.000
374	A	548	GLU	-1	-0.851	-0.901	44.346	-6.895	-6.895	0.000	0.000	0.000	0.000
375	A	549	ALA	0	0.011	0.008	45.902	0.176	0.176	0.000	0.000	0.000	0.000
376	A	550	GLU	-1	-0.849	-0.925	44.231	-7.040	-7.040	0.000	0.000	0.000	0.000
377	A	551	SER	0	-0.061	-0.039	47.920	0.131	0.131	0.000	0.000	0.000	0.000
378	A	552	SER	0	-0.009	-0.011	50.285	0.166	0.166	0.000	0.000	0.000	0.000
379	A	553	PRO	0	0.076	0.021	52.482	0.034	0.034	0.000	0.000	0.000	0.000
380	A	554	PHE	0	-0.029	-0.003	54.900	0.077	0.077	0.000	0.000	0.000	0.000
381	A	555	VAL	0	0.018	0.005	51.484	0.048	0.048	0.000	0.000	0.000	0.000
382	A	556	GLU	-1	-0.909	-0.935	54.771	-5.494	-5.494	0.000	0.000	0.000	0.000
383	A	557	ARG	1	0.907	0.931	57.014	5.057	5.057	0.000	0.000	0.000	0.000
384	A	558	LEU	0	0.014	0.021	55.815	0.077	0.077	0.000	0.000	0.000	0.000
385	A	559	LEU	0	0.090	0.048	51.438	0.039	0.039	0.000	0.000	0.000	0.000
386	A	560	LYS	1	0.949	0.992	55.488	5.300	5.300	0.000	0.000	0.000	0.000
387	A	561	LYS	1	0.847	0.905	58.666	5.279	5.279	0.000	0.000	0.000	0.000
388	A	562	GLY	0	0.042	0.034	56.173	0.048	0.048	0.000	0.000	0.000	0.000
389	A	563	TYR	0	-0.045	-0.023	55.942	0.045	0.045	0.000	0.000	0.000	0.000
390	A	564	GLU	-1	-0.725	-0.809	47.829	-6.692	-6.692	0.000	0.000	0.000	0.000
391	A	565	VAL	0	-0.038	-0.014	50.294	0.101	0.101	0.000	0.000	0.000	0.000
392	A	566	ILE	0	0.018	0.004	45.410	-0.124	-0.124	0.000	0.000	0.000	0.000
393	A	567	TYR	0	-0.013	-0.017	44.123	0.127	0.127	0.000	0.000	0.000	0.000
394	A	568	LEU	0	-0.027	-0.007	43.352	-0.180	-0.180	0.000	0.000	0.000	0.000
395	A	569	THR	0	-0.018	-0.044	39.188	0.131	0.131	0.000	0.000	0.000	0.000
396	A	570	GLU	-1	-0.876	-0.911	36.336	-8.731	-8.731	0.000	0.000	0.000	0.000
397	A	571	PRO	0	0.005	-0.008	38.212	0.191	0.191	0.000	0.000	0.000	0.000
398	A	572	VAL	0	-0.003	-0.002	38.611	0.159	0.159	0.000	0.000	0.000	0.000
399	A	573	ASP	-1	-0.706	-0.846	40.807	-7.742	-7.742	0.000	0.000	0.000	0.000
400	A	574	GLU	-1	-0.742	-0.865	43.253	-6.186	-6.186	0.000	0.000	0.000	0.000
401	A	575	TYR	0	0.008	0.008	44.325	0.173	0.173	0.000	0.000	0.000	0.000
402	A	576	CYS	0	-0.089	-0.029	42.841	0.057	0.057	0.000	0.000	0.000	0.000
403	A	577	ILE	0	0.014	0.004	45.060	0.079	0.079	0.000	0.000	0.000	0.000
404	A	578	GLN	0	-0.018	-0.011	48.144	0.042	0.042	0.000	0.000	0.000	0.000
405	A	579	ALA	0	-0.044	-0.001	47.017	0.119	0.119	0.000	0.000	0.000	0.000
406	A	580	LEU	0	-0.061	-0.037	46.849	0.006	0.006	0.000	0.000	0.000	0.000
407	A	581	PRO	0	-0.005	-0.007	50.032	0.040	0.040	0.000	0.000	0.000	0.000
408	A	582	GLU	-1	-0.850	-0.923	53.154	-5.437	-5.437	0.000	0.000	0.000	0.000
409	A	583	PHE	0	-0.032	-0.029	47.107	-0.142	-0.142	0.000	0.000	0.000	0.000
410	A	584	ASP	-1	-0.848	-0.906	51.305	-6.197	-6.197	0.000	0.000	0.000	0.000
411	A	585	GLY	0	0.039	0.035	53.834	0.080	0.080	0.000	0.000	0.000	0.000
412	A	586	LYS	1	0.867	0.939	54.569	5.699	5.699	0.000	0.000	0.000	0.000
413	A	587	ARG	1	0.799	0.870	55.193	5.315	5.315	0.000	0.000	0.000	0.000
414	A	588	PHE	0	0.029	0.013	49.345	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	589	GLN	0	-0.052	-0.035	54.001	0.180	0.180	0.000	0.000	0.000	0.000
416	A	590	ASN	0	0.008	0.005	51.468	-0.023	-0.023	0.000	0.000	0.000	0.000
417	A	591	VAL	0	0.010	-0.024	53.154	0.123	0.123	0.000	0.000	0.000	0.000
418	A	592	ALA	0	-0.018	-0.001	54.082	0.090	0.090	0.000	0.000	0.000	0.000
419	A	593	LYS	1	0.770	0.880	52.292	6.097	6.097	0.000	0.000	0.000	0.000
420	A	594	GLU	-1	-0.932	-0.949	58.176	-5.048	-5.048	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:95:LYS)