FMO DATABASE

FMODB ID: 5N33Z

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	420
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7236560.070986
FMO2-HF: Nuclear repulsion	7067396.594767
FMO2-HF: Total energy	-169163.476219
FMO2-MP2: Total energy	-169662.217056

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.
-44.903	-40.955	0.289	-1.79	-2.447	-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 : 0.979 / q_NPA : 0.974

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	1.001	0.994	2.504	35.749	39.455	0.291	-1.772	-2.226	-0.001
4	A	98	GLU	-1	-0.803	-0.889	4.582	-23.704	-23.534	-0.001	-0.017	-0.152	0.000
5	A	99	ILE	0	-0.044	-0.013	6.927	2.149	2.149	0.000	0.000	0.000	0.000
6	A	100	PHE	0	0.049	0.015	8.611	1.847	1.847	0.000	0.000	0.000	0.000
7	A	101	LEU	0	0.002	0.019	10.470	1.379	1.379	0.000	0.000	0.000	0.000
8	A	102	ARG	1	0.853	0.923	10.692	24.326	24.326	0.000	0.000	0.000	0.000
9	A	103	GLU	-1	-0.889	-0.948	12.291	-19.318	-19.318	0.000	0.000	0.000	0.000
10	A	104	LEU	0	0.038	0.017	14.519	0.984	0.984	0.000	0.000	0.000	0.000
11	A	105	ILE	0	-0.045	-0.020	16.597	0.934	0.934	0.000	0.000	0.000	0.000
12	A	106	SER	0	-0.042	-0.023	17.439	1.025	1.025	0.000	0.000	0.000	0.000
13	A	107	ASN	0	0.018	0.003	17.954	0.206	0.206	0.000	0.000	0.000	0.000
14	A	108	ALA	0	0.031	0.032	20.722	0.653	0.653	0.000	0.000	0.000	0.000
15	A	109	SER	0	0.027	0.001	22.401	0.687	0.687	0.000	0.000	0.000	0.000
16	A	110	ASP	-1	-0.877	-0.924	22.663	-12.862	-12.862	0.000	0.000	0.000	0.000
17	A	111	ALA	0	-0.092	-0.049	24.884	0.498	0.498	0.000	0.000	0.000	0.000
18	A	112	LEU	0	-0.032	-0.026	26.610	0.484	0.484	0.000	0.000	0.000	0.000
19	A	113	ASP	-1	-0.879	-0.956	27.374	-10.453	-10.453	0.000	0.000	0.000	0.000
20	A	114	LYS	1	0.894	0.955	25.971	11.894	11.894	0.000	0.000	0.000	0.000
21	A	115	ILE	0	0.004	0.002	31.007	0.297	0.297	0.000	0.000	0.000	0.000
22	A	116	ARG	1	0.962	1.005	31.906	9.640	9.640	0.000	0.000	0.000	0.000
23	A	117	LEU	0	0.000	-0.001	32.492	0.306	0.306	0.000	0.000	0.000	0.000
24	A	118	ILE	0	-0.042	-0.009	34.214	0.247	0.247	0.000	0.000	0.000	0.000
25	A	119	SER	0	-0.046	-0.038	37.221	0.179	0.179	0.000	0.000	0.000	0.000
26	A	120	LEU	0	-0.056	-0.006	37.299	0.144	0.144	0.000	0.000	0.000	0.000
27	A	121	THR	0	-0.065	-0.044	40.978	0.136	0.136	0.000	0.000	0.000	0.000
28	A	122	ASP	-1	-0.953	-0.977	40.652	-7.256	-7.256	0.000	0.000	0.000	0.000
29	A	123	GLU	-1	-0.902	-0.954	42.018	-6.772	-6.772	0.000	0.000	0.000	0.000
30	A	124	ASN	0	-0.035	-0.015	43.180	0.082	0.082	0.000	0.000	0.000	0.000
31	A	125	ALA	0	-0.002	0.011	37.731	-0.087	-0.087	0.000	0.000	0.000	0.000
32	A	126	LEU	0	0.027	0.005	35.633	-0.216	-0.216	0.000	0.000	0.000	0.000
33	A	127	ALA	0	0.058	0.028	38.503	0.007	0.007	0.000	0.000	0.000	0.000
34	A	128	GLY	0	-0.061	-0.019	37.848	0.069	0.069	0.000	0.000	0.000	0.000
35	A	129	ASN	0	-0.040	-0.039	33.448	0.033	0.033	0.000	0.000	0.000	0.000
36	A	130	GLU	-1	-0.847	-0.909	36.386	-7.710	-7.710	0.000	0.000	0.000	0.000
37	A	131	GLU	-1	-0.883	-0.913	32.265	-9.134	-9.134	0.000	0.000	0.000	0.000
38	A	132	LEU	0	-0.015	-0.006	31.486	-0.132	-0.132	0.000	0.000	0.000	0.000
39	A	133	THR	0	-0.052	-0.037	28.646	-0.239	-0.239	0.000	0.000	0.000	0.000
40	A	134	VAL	0	0.056	0.028	22.044	-0.105	-0.105	0.000	0.000	0.000	0.000
41	A	135	LYS	1	0.870	0.929	25.161	9.350	9.350	0.000	0.000	0.000	0.000
42	A	136	ILE	0	0.006	0.009	19.125	-0.085	-0.085	0.000	0.000	0.000	0.000
43	A	137	LYS	1	0.930	0.954	21.998	10.387	10.387	0.000	0.000	0.000	0.000
44	A	138	CYS	0	-0.016	-0.006	19.485	-0.499	-0.499	0.000	0.000	0.000	0.000
45	A	139	ASP	-1	-0.887	-0.956	21.028	-10.022	-10.022	0.000	0.000	0.000	0.000
46	A	140	LYS	1	0.916	0.948	20.355	12.036	12.036	0.000	0.000	0.000	0.000
47	A	141	GLU	-1	-0.909	-0.956	21.818	-10.759	-10.759	0.000	0.000	0.000	0.000
48	A	142	LYS	1	0.862	0.936	23.825	9.843	9.843	0.000	0.000	0.000	0.000
49	A	143	ASN	0	-0.002	-0.022	17.093	-0.434	-0.434	0.000	0.000	0.000	0.000
50	A	144	LEU	0	-0.052	-0.022	18.409	-0.457	-0.457	0.000	0.000	0.000	0.000
51	A	145	LEU	0	0.002	-0.001	14.986	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	146	HIS	0	0.020	0.034	18.598	-0.226	-0.226	0.000	0.000	0.000	0.000
53	A	147	VAL	0	0.009	-0.005	17.507	-0.050	-0.050	0.000	0.000	0.000	0.000
54	A	148	THR	0	-0.005	0.002	20.922	0.035	0.035	0.000	0.000	0.000	0.000
55	A	149	ASP	-1	-0.783	-0.877	24.308	-11.356	-11.356	0.000	0.000	0.000	0.000
56	A	150	THR	0	-0.038	-0.020	26.063	0.051	0.051	0.000	0.000	0.000	0.000
57	A	151	GLY	0	0.041	0.013	28.217	0.286	0.286	0.000	0.000	0.000	0.000
58	A	152	VAL	0	-0.047	-0.025	28.570	0.289	0.289	0.000	0.000	0.000	0.000
59	A	153	GLY	0	0.030	0.022	28.938	0.298	0.298	0.000	0.000	0.000	0.000
60	A	154	MET	0	-0.024	-0.024	24.068	-0.180	-0.180	0.000	0.000	0.000	0.000
61	A	155	THR	0	-0.017	0.003	29.791	0.129	0.129	0.000	0.000	0.000	0.000
62	A	156	ARG	1	0.908	0.949	30.890	8.469	8.469	0.000	0.000	0.000	0.000
63	A	157	GLU	-1	-0.835	-0.924	31.101	-9.046	-9.046	0.000	0.000	0.000	0.000
64	A	158	GLU	-1	-0.945	-0.980	29.262	-10.104	-10.104	0.000	0.000	0.000	0.000
65	A	159	LEU	0	-0.004	-0.004	25.889	-0.437	-0.437	0.000	0.000	0.000	0.000
66	A	160	VAL	0	0.009	0.010	25.949	-0.432	-0.432	0.000	0.000	0.000	0.000
67	A	161	LYS	1	0.933	0.986	26.951	9.770	9.770	0.000	0.000	0.000	0.000
68	A	162	ASN	0	-0.034	-0.046	24.880	-0.118	-0.118	0.000	0.000	0.000	0.000
69	A	163	LEU	0	-0.005	0.001	21.279	-0.594	-0.594	0.000	0.000	0.000	0.000
70	A	164	GLY	0	0.017	0.028	21.857	-0.514	-0.514	0.000	0.000	0.000	0.000
71	A	165	THR	0	-0.081	-0.032	24.078	0.134	0.134	0.000	0.000	0.000	0.000
72	A	197	VAL	0	0.023	-0.003	18.389	-0.067	-0.067	0.000	0.000	0.000	0.000
73	A	198	GLY	0	0.042	0.020	14.175	-0.541	-0.541	0.000	0.000	0.000	0.000
74	A	199	PHE	0	0.085	0.025	13.210	-1.292	-1.292	0.000	0.000	0.000	0.000
75	A	200	TYR	0	0.043	0.040	13.543	-0.688	-0.688	0.000	0.000	0.000	0.000
76	A	201	SER	0	-0.062	-0.025	9.148	-0.759	-0.759	0.000	0.000	0.000	0.000
77	A	202	ALA	0	0.005	-0.015	9.346	-1.106	-1.106	0.000	0.000	0.000	0.000
78	A	203	PHE	0	0.026	0.009	11.514	0.246	0.246	0.000	0.000	0.000	0.000
79	A	204	LEU	0	-0.107	-0.054	4.595	-1.299	-1.227	-0.001	-0.001	-0.069	0.000
80	A	205	VAL	0	-0.040	-0.027	7.496	-1.035	-1.035	0.000	0.000	0.000	0.000
81	A	206	ALA	0	0.008	0.024	9.440	1.009	1.009	0.000	0.000	0.000	0.000
82	A	207	ASP	-1	-0.870	-0.932	12.963	-17.268	-17.268	0.000	0.000	0.000	0.000
83	A	208	LYS	1	0.878	0.943	15.315	12.486	12.486	0.000	0.000	0.000	0.000
84	A	209	VAL	0	-0.031	0.000	15.627	-0.084	-0.084	0.000	0.000	0.000	0.000
85	A	210	ILE	0	-0.001	-0.011	18.395	0.457	0.457	0.000	0.000	0.000	0.000
86	A	211	VAL	0	-0.038	-0.010	21.051	-0.076	-0.076	0.000	0.000	0.000	0.000
87	A	212	THR	0	0.014	0.017	23.395	0.482	0.482	0.000	0.000	0.000	0.000
88	A	213	SER	0	-0.009	0.000	26.778	-0.070	-0.070	0.000	0.000	0.000	0.000
89	A	214	LYS	1	0.923	0.969	28.694	8.525	8.525	0.000	0.000	0.000	0.000
90	A	215	HIS	0	0.060	0.048	32.078	0.125	0.125	0.000	0.000	0.000	0.000
91	A	216	ASN	0	-0.019	-0.040	33.683	0.130	0.130	0.000	0.000	0.000	0.000
92	A	217	ASN	0	-0.057	-0.021	36.794	0.338	0.338	0.000	0.000	0.000	0.000
93	A	218	ASP	-1	-0.792	-0.884	35.284	-8.304	-8.304	0.000	0.000	0.000	0.000
94	A	219	THR	0	-0.072	-0.041	37.152	0.035	0.035	0.000	0.000	0.000	0.000
95	A	220	GLN	0	-0.017	-0.041	31.645	-0.056	-0.056	0.000	0.000	0.000	0.000
96	A	221	HIS	0	-0.051	-0.038	30.760	0.211	0.211	0.000	0.000	0.000	0.000
97	A	222	ILE	0	-0.045	-0.020	26.579	-0.189	-0.189	0.000	0.000	0.000	0.000
98	A	223	TRP	0	0.030	0.021	19.620	0.083	0.083	0.000	0.000	0.000	0.000
99	A	224	GLU	-1	-0.885	-0.944	22.710	-11.683	-11.683	0.000	0.000	0.000	0.000
100	A	225	SER	0	0.056	0.023	19.835	-0.159	-0.159	0.000	0.000	0.000	0.000
101	A	226	ASP	-1	-0.797	-0.912	18.316	-13.566	-13.566	0.000	0.000	0.000	0.000
102	A	227	SER	0	-0.137	-0.069	15.895	-0.936	-0.936	0.000	0.000	0.000	0.000
103	A	228	ASN	0	-0.035	-0.011	17.943	-0.755	-0.755	0.000	0.000	0.000	0.000
104	A	229	GLU	-1	-0.943	-0.964	20.798	-10.600	-10.600	0.000	0.000	0.000	0.000
105	A	230	PHE	0	-0.051	-0.032	22.313	-0.420	-0.420	0.000	0.000	0.000	0.000
106	A	231	SER	0	-0.027	0.006	24.667	0.489	0.489	0.000	0.000	0.000	0.000
107	A	232	VAL	0	0.000	-0.016	27.326	-0.184	-0.184	0.000	0.000	0.000	0.000
108	A	233	ILE	0	-0.015	0.009	29.539	0.350	0.350	0.000	0.000	0.000	0.000
109	A	234	ALA	0	0.043	0.016	31.772	-0.158	-0.158	0.000	0.000	0.000	0.000
110	A	235	ASP	-1	-0.751	-0.848	31.431	-9.063	-9.063	0.000	0.000	0.000	0.000
111	A	236	PRO	0	0.026	0.017	32.955	0.234	0.234	0.000	0.000	0.000	0.000
112	A	237	ARG	1	0.785	0.864	28.933	9.476	9.476	0.000	0.000	0.000	0.000
113	A	238	GLY	0	0.015	0.020	36.016	0.171	0.171	0.000	0.000	0.000	0.000
114	A	239	ASN	0	-0.024	-0.030	35.248	-0.422	-0.422	0.000	0.000	0.000	0.000
115	A	240	THR	0	0.020	0.018	32.006	0.105	0.105	0.000	0.000	0.000	0.000
116	A	241	LEU	0	-0.031	-0.013	28.662	0.001	0.001	0.000	0.000	0.000	0.000
117	A	242	GLY	0	0.008	0.030	32.748	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	243	ARG	1	0.708	0.796	32.583	8.999	8.999	0.000	0.000	0.000	0.000
119	A	244	GLY	0	-0.008	0.022	29.496	-0.063	-0.063	0.000	0.000	0.000	0.000
120	A	245	THR	0	-0.037	-0.041	24.152	0.199	0.199	0.000	0.000	0.000	0.000
121	A	246	THR	0	-0.006	-0.009	23.719	0.035	0.035	0.000	0.000	0.000	0.000
122	A	247	ILE	0	-0.028	-0.010	17.936	0.043	0.043	0.000	0.000	0.000	0.000
123	A	248	THR	0	0.010	-0.031	19.798	-0.103	-0.103	0.000	0.000	0.000	0.000
124	A	249	LEU	0	-0.053	-0.024	13.579	-0.187	-0.187	0.000	0.000	0.000	0.000
125	A	250	VAL	0	0.024	0.005	17.399	0.384	0.384	0.000	0.000	0.000	0.000
126	A	251	LEU	0	-0.017	-0.015	12.655	-0.721	-0.721	0.000	0.000	0.000	0.000
127	A	252	LYS	1	0.913	0.990	9.622	20.484	20.484	0.000	0.000	0.000	0.000
128	A	253	GLU	-1	-0.907	-0.949	13.242	-15.113	-15.113	0.000	0.000	0.000	0.000
129	A	254	GLU	-1	-0.912	-0.962	8.800	-20.362	-20.362	0.000	0.000	0.000	0.000
130	A	255	ALA	0	-0.086	-0.045	9.531	-1.421	-1.421	0.000	0.000	0.000	0.000
131	A	256	SER	0	0.059	0.012	10.949	0.714	0.714	0.000	0.000	0.000	0.000
132	A	257	ASP	-1	-0.882	-0.934	11.630	-17.514	-17.514	0.000	0.000	0.000	0.000
133	A	258	TYR	0	-0.115	-0.066	7.303	-0.096	-0.096	0.000	0.000	0.000	0.000
134	A	259	LEU	0	0.037	0.021	13.997	0.623	0.623	0.000	0.000	0.000	0.000
135	A	260	GLU	-1	-0.851	-0.889	16.916	-12.192	-12.192	0.000	0.000	0.000	0.000
136	A	261	LEU	0	-0.010	-0.021	18.101	-0.384	-0.384	0.000	0.000	0.000	0.000
137	A	262	ASP	-1	-0.904	-0.946	19.955	-12.172	-12.172	0.000	0.000	0.000	0.000
138	A	263	THR	0	-0.012	-0.002	13.344	-0.169	-0.169	0.000	0.000	0.000	0.000
139	A	264	ILE	0	0.021	0.008	14.960	-0.646	-0.646	0.000	0.000	0.000	0.000
140	A	265	LYS	1	0.947	0.972	17.052	10.964	10.964	0.000	0.000	0.000	0.000
141	A	266	ASN	0	-0.046	-0.012	16.335	-0.410	-0.410	0.000	0.000	0.000	0.000
142	A	267	LEU	0	0.001	0.003	11.666	-0.396	-0.396	0.000	0.000	0.000	0.000
143	A	268	VAL	0	0.054	0.021	15.398	-0.152	-0.152	0.000	0.000	0.000	0.000
144	A	269	LYS	1	0.967	1.018	18.105	12.470	12.470	0.000	0.000	0.000	0.000
145	A	270	LYS	1	0.887	0.963	12.387	20.709	20.709	0.000	0.000	0.000	0.000
146	A	271	TYR	0	-0.058	-0.056	10.879	-0.464	-0.464	0.000	0.000	0.000	0.000
147	A	272	SER	0	-0.022	-0.050	17.313	0.470	0.470	0.000	0.000	0.000	0.000
148	A	273	GLN	0	-0.051	-0.011	20.676	-0.073	-0.073	0.000	0.000	0.000	0.000
149	A	274	PHE	0	0.010	-0.013	20.187	0.519	0.519	0.000	0.000	0.000	0.000
150	A	275	ILE	0	0.003	0.021	20.395	0.202	0.202	0.000	0.000	0.000	0.000
151	A	276	ASN	0	-0.007	-0.008	24.153	0.188	0.188	0.000	0.000	0.000	0.000
152	A	277	PHE	0	0.010	0.000	26.615	0.501	0.501	0.000	0.000	0.000	0.000
153	A	278	PRO	0	-0.028	-0.006	26.524	-0.333	-0.333	0.000	0.000	0.000	0.000
154	A	279	ILE	0	0.051	0.023	21.530	-0.063	-0.063	0.000	0.000	0.000	0.000
155	A	280	TYR	0	0.003	-0.009	25.181	0.156	0.156	0.000	0.000	0.000	0.000
156	A	281	VAL	0	0.022	0.004	21.480	-0.310	-0.310	0.000	0.000	0.000	0.000
157	A	282	TRP	0	-0.044	-0.005	24.308	0.342	0.342	0.000	0.000	0.000	0.000
158	A	283	SER	0	-0.023	-0.021	25.301	-0.233	-0.233	0.000	0.000	0.000	0.000
159	A	284	SER	0	0.012	0.005	26.829	0.302	0.302	0.000	0.000	0.000	0.000
160	A	285	LYS	1	0.907	0.958	29.447	8.481	8.481	0.000	0.000	0.000	0.000
161	A	286	THR	0	0.028	0.008	32.228	0.092	0.092	0.000	0.000	0.000	0.000
162	A	287	GLY	0	0.011	0.010	34.986	0.119	0.119	0.000	0.000	0.000	0.000
163	A	288	GLY	0	0.008	-0.013	37.231	0.091	0.091	0.000	0.000	0.000	0.000
164	A	289	GLY	0	0.003	0.017	39.860	0.157	0.157	0.000	0.000	0.000	0.000
165	A	290	GLY	0	-0.028	-0.006	40.253	0.133	0.133	0.000	0.000	0.000	0.000
166	A	328	LYS	1	0.962	0.966	38.166	7.111	7.111	0.000	0.000	0.000	0.000
167	A	329	THR	0	0.011	0.006	32.566	-0.029	-0.029	0.000	0.000	0.000	0.000
168	A	330	VAL	0	-0.053	-0.021	34.414	0.170	0.170	0.000	0.000	0.000	0.000
169	A	331	TRP	0	0.018	-0.002	26.103	-0.199	-0.199	0.000	0.000	0.000	0.000
170	A	332	ASP	-1	-0.872	-0.955	30.570	-8.268	-8.268	0.000	0.000	0.000	0.000
171	A	333	TRP	0	-0.005	0.003	25.725	-0.403	-0.403	0.000	0.000	0.000	0.000
172	A	334	GLU	-1	-0.882	-0.923	27.013	-10.213	-10.213	0.000	0.000	0.000	0.000
173	A	335	LEU	0	-0.044	-0.021	26.724	-0.348	-0.348	0.000	0.000	0.000	0.000
174	A	336	MET	0	-0.035	-0.011	22.680	-0.287	-0.287	0.000	0.000	0.000	0.000
175	A	337	ASN	0	-0.014	-0.018	24.305	-0.127	-0.127	0.000	0.000	0.000	0.000
176	A	338	ASP	-1	-0.871	-0.945	26.115	-9.306	-9.306	0.000	0.000	0.000	0.000
177	A	339	ILE	0	-0.022	0.005	28.300	-0.170	-0.170	0.000	0.000	0.000	0.000
178	A	340	LYS	1	0.899	0.958	30.085	8.783	8.783	0.000	0.000	0.000	0.000
179	A	341	PRO	0	0.066	0.042	29.206	-0.192	-0.192	0.000	0.000	0.000	0.000
180	A	342	ILE	0	0.059	-0.014	26.412	0.334	0.334	0.000	0.000	0.000	0.000
181	A	343	TRP	0	-0.037	-0.020	27.502	0.118	0.118	0.000	0.000	0.000	0.000
182	A	344	GLN	0	-0.067	-0.067	31.923	0.487	0.487	0.000	0.000	0.000	0.000
183	A	345	ARG	1	0.819	0.949	28.177	10.559	10.559	0.000	0.000	0.000	0.000
184	A	346	PRO	0	-0.015	-0.012	34.554	0.013	0.013	0.000	0.000	0.000	0.000
185	A	347	SER	0	0.075	0.024	34.443	-0.033	-0.033	0.000	0.000	0.000	0.000
186	A	348	LYS	1	0.813	0.905	34.344	7.745	7.745	0.000	0.000	0.000	0.000
187	A	349	GLU	-1	-0.871	-0.931	34.357	-8.342	-8.342	0.000	0.000	0.000	0.000
188	A	350	VAL	0	-0.093	-0.034	29.039	-0.203	-0.203	0.000	0.000	0.000	0.000
189	A	351	GLU	-1	-0.837	-0.909	27.372	-10.040	-10.040	0.000	0.000	0.000	0.000
190	A	352	ASP	-1	-0.792	-0.875	26.451	-11.804	-11.804	0.000	0.000	0.000	0.000
191	A	353	ASP	-1	-0.856	-0.920	22.680	-12.950	-12.950	0.000	0.000	0.000	0.000
192	A	354	GLU	-1	-0.904	-0.959	22.830	-11.751	-11.751	0.000	0.000	0.000	0.000
193	A	355	TYR	0	-0.026	-0.062	23.682	-0.314	-0.314	0.000	0.000	0.000	0.000
194	A	356	LYS	1	0.861	0.927	21.215	12.165	12.165	0.000	0.000	0.000	0.000
195	A	357	ALA	0	-0.008	-0.001	19.331	-0.618	-0.618	0.000	0.000	0.000	0.000
196	A	358	PHE	0	-0.010	-0.013	19.788	-0.425	-0.425	0.000	0.000	0.000	0.000
197	A	359	TYR	0	0.038	0.031	19.763	0.363	0.363	0.000	0.000	0.000	0.000
198	A	360	LYS	1	0.953	0.993	15.719	17.095	17.095	0.000	0.000	0.000	0.000
199	A	361	SER	0	-0.110	-0.067	17.232	-0.693	-0.693	0.000	0.000	0.000	0.000
200	A	362	PHE	0	0.007	-0.015	18.519	0.422	0.422	0.000	0.000	0.000	0.000
201	A	363	SER	0	-0.039	-0.007	18.387	0.397	0.397	0.000	0.000	0.000	0.000
202	A	364	LYS	1	0.986	1.007	12.954	18.482	18.482	0.000	0.000	0.000	0.000
203	A	365	GLU	-1	-0.821	-0.895	13.678	-15.742	-15.742	0.000	0.000	0.000	0.000
204	A	366	SER	0	-0.136	-0.110	12.347	-0.478	-0.478	0.000	0.000	0.000	0.000
205	A	367	ASP	-1	-0.889	-0.943	14.409	-18.101	-18.101	0.000	0.000	0.000	0.000
206	A	368	ASP	-1	-0.931	-0.976	16.889	-14.470	-14.470	0.000	0.000	0.000	0.000
207	A	369	PRO	0	-0.018	0.010	20.384	0.008	0.008	0.000	0.000	0.000	0.000
208	A	370	MET	0	-0.016	0.006	23.002	0.462	0.462	0.000	0.000	0.000	0.000
209	A	371	ALA	0	-0.016	-0.029	25.583	0.370	0.370	0.000	0.000	0.000	0.000
210	A	372	TYR	0	-0.041	-0.047	26.852	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	373	ILE	0	-0.029	-0.009	29.125	0.346	0.346	0.000	0.000	0.000	0.000
212	A	374	HIS	0	0.036	0.052	31.760	-0.284	-0.284	0.000	0.000	0.000	0.000
213	A	375	PHE	0	-0.050	-0.022	33.610	0.256	0.256	0.000	0.000	0.000	0.000
214	A	376	THR	0	0.013	-0.002	37.033	-0.120	-0.120	0.000	0.000	0.000	0.000
215	A	377	ALA	0	-0.070	-0.030	39.559	0.172	0.172	0.000	0.000	0.000	0.000
216	A	378	GLU	-1	-0.797	-0.897	42.073	-6.961	-6.961	0.000	0.000	0.000	0.000
217	A	379	GLY	0	-0.045	-0.019	45.736	-0.020	-0.020	0.000	0.000	0.000	0.000
218	A	380	GLU	-1	-0.872	-0.920	48.379	-6.316	-6.316	0.000	0.000	0.000	0.000
219	A	381	VAL	0	-0.016	0.001	43.337	0.012	0.012	0.000	0.000	0.000	0.000
220	A	382	THR	0	0.025	0.026	43.804	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	383	PHE	0	0.022	-0.006	37.493	-0.055	-0.055	0.000	0.000	0.000	0.000
222	A	384	LYS	1	0.938	0.999	36.242	8.115	8.115	0.000	0.000	0.000	0.000
223	A	385	SER	0	-0.015	-0.020	33.563	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	386	ILE	0	0.024	0.013	28.447	0.057	0.057	0.000	0.000	0.000	0.000
225	A	387	LEU	0	-0.056	-0.006	29.876	-0.095	-0.095	0.000	0.000	0.000	0.000
226	A	388	PHE	0	0.035	-0.007	25.474	-0.064	-0.064	0.000	0.000	0.000	0.000
227	A	389	VAL	0	-0.034	-0.024	27.419	0.211	0.211	0.000	0.000	0.000	0.000
228	A	390	PRO	0	0.003	0.010	23.100	-0.224	-0.224	0.000	0.000	0.000	0.000
229	A	391	THR	0	0.057	0.002	20.273	0.697	0.697	0.000	0.000	0.000	0.000
230	A	392	SER	0	0.030	0.025	20.748	0.179	0.179	0.000	0.000	0.000	0.000
231	A	393	ALA	0	-0.042	-0.015	22.855	-0.039	-0.039	0.000	0.000	0.000	0.000
232	A	394	PRO	0	0.000	0.004	22.386	-0.300	-0.300	0.000	0.000	0.000	0.000
233	A	395	ARG	1	0.930	0.971	21.786	12.028	12.028	0.000	0.000	0.000	0.000
234	A	408	TYR	0	0.033	0.002	24.074	0.151	0.151	0.000	0.000	0.000	0.000
235	A	409	ILE	0	-0.052	-0.028	26.898	-0.221	-0.221	0.000	0.000	0.000	0.000
236	A	410	LYS	1	0.891	0.985	24.658	12.340	12.340	0.000	0.000	0.000	0.000
237	A	411	LEU	0	-0.033	-0.014	29.650	0.157	0.157	0.000	0.000	0.000	0.000
238	A	412	TYR	0	-0.008	-0.007	27.671	-0.117	-0.117	0.000	0.000	0.000	0.000
239	A	413	VAL	0	0.015	-0.007	34.426	0.209	0.209	0.000	0.000	0.000	0.000
240	A	414	ARG	1	0.894	0.937	37.666	7.265	7.265	0.000	0.000	0.000	0.000
241	A	415	ARG	1	0.908	0.965	34.396	8.526	8.526	0.000	0.000	0.000	0.000
242	A	416	VAL	0	-0.016	-0.017	33.686	-0.288	-0.288	0.000	0.000	0.000	0.000
243	A	417	PHE	0	0.007	0.012	28.723	0.195	0.195	0.000	0.000	0.000	0.000
244	A	418	ILE	0	-0.013	-0.010	32.182	0.226	0.226	0.000	0.000	0.000	0.000
245	A	419	THR	0	-0.015	-0.036	31.739	0.068	0.068	0.000	0.000	0.000	0.000
246	A	420	ASP	-1	-0.888	-0.949	27.031	-11.476	-11.476	0.000	0.000	0.000	0.000
247	A	421	ASP	-1	-0.904	-0.931	29.884	-10.464	-10.464	0.000	0.000	0.000	0.000
248	A	422	PHE	0	-0.052	-0.020	31.678	0.380	0.380	0.000	0.000	0.000	0.000
249	A	423	HIS	0	0.054	0.010	29.583	-0.068	-0.068	0.000	0.000	0.000	0.000
250	A	424	ASP	-1	-0.975	-0.971	34.360	-8.163	-8.163	0.000	0.000	0.000	0.000
251	A	425	MET	0	0.042	0.012	33.907	0.323	0.323	0.000	0.000	0.000	0.000
252	A	426	MET	0	-0.035	-0.017	33.011	0.349	0.349	0.000	0.000	0.000	0.000
253	A	427	PRO	0	-0.026	-0.020	36.060	0.086	0.086	0.000	0.000	0.000	0.000
254	A	428	LYS	1	1.000	1.006	34.508	8.661	8.661	0.000	0.000	0.000	0.000
255	A	429	TYR	0	-0.064	-0.026	34.308	-0.336	-0.336	0.000	0.000	0.000	0.000
256	A	430	LEU	0	-0.001	-0.019	33.413	-0.143	-0.143	0.000	0.000	0.000	0.000
257	A	431	ASN	0	0.006	0.002	30.814	-0.208	-0.208	0.000	0.000	0.000	0.000
258	A	432	PHE	0	0.008	0.010	27.378	-0.210	-0.210	0.000	0.000	0.000	0.000
259	A	433	VAL	0	-0.036	-0.006	26.981	-0.426	-0.426	0.000	0.000	0.000	0.000
260	A	434	LYS	1	0.885	0.951	20.776	14.245	14.245	0.000	0.000	0.000	0.000
261	A	435	GLY	0	0.006	-0.012	27.081	0.164	0.164	0.000	0.000	0.000	0.000
262	A	436	VAL	0	0.007	0.021	28.034	0.025	0.025	0.000	0.000	0.000	0.000
263	A	437	VAL	0	0.007	-0.008	30.330	0.227	0.227	0.000	0.000	0.000	0.000
264	A	438	ASP	-1	-0.773	-0.879	34.102	-8.937	-8.937	0.000	0.000	0.000	0.000
265	A	439	SER	0	0.011	0.009	35.899	0.233	0.233	0.000	0.000	0.000	0.000
266	A	440	ASP	-1	-0.839	-0.930	39.290	-7.623	-7.623	0.000	0.000	0.000	0.000
267	A	441	ASP	-1	-0.808	-0.903	41.927	-6.731	-6.731	0.000	0.000	0.000	0.000
268	A	442	LEU	0	-0.093	-0.046	39.679	0.144	0.144	0.000	0.000	0.000	0.000
269	A	443	PRO	0	-0.001	-0.003	43.471	0.005	0.005	0.000	0.000	0.000	0.000
270	A	444	LEU	0	0.022	0.013	39.085	-0.098	-0.098	0.000	0.000	0.000	0.000
271	A	445	ASN	0	0.035	0.027	41.189	-0.290	-0.290	0.000	0.000	0.000	0.000
272	A	446	VAL	0	-0.025	-0.001	42.515	0.215	0.215	0.000	0.000	0.000	0.000
273	A	447	SER	0	0.043	0.014	41.762	-0.278	-0.278	0.000	0.000	0.000	0.000
274	A	448	ARG	1	0.999	0.985	36.278	8.483	8.483	0.000	0.000	0.000	0.000
275	A	449	GLU	-1	-0.889	-0.922	39.746	-7.505	-7.505	0.000	0.000	0.000	0.000
276	A	450	THR	0	-0.030	-0.036	42.297	0.056	0.056	0.000	0.000	0.000	0.000
277	A	451	LEU	0	-0.037	-0.025	38.562	0.095	0.095	0.000	0.000	0.000	0.000
278	A	452	GLN	0	0.058	0.029	37.580	-0.167	-0.167	0.000	0.000	0.000	0.000
279	A	453	GLN	0	0.008	0.011	41.364	-0.097	-0.097	0.000	0.000	0.000	0.000
280	A	454	HIS	0	0.021	0.012	44.098	0.168	0.168	0.000	0.000	0.000	0.000
281	A	455	LYS	1	0.831	0.887	45.074	6.256	6.256	0.000	0.000	0.000	0.000
282	A	456	LEU	0	0.020	-0.005	44.766	-0.015	-0.015	0.000	0.000	0.000	0.000
283	A	457	LEU	0	0.061	0.054	39.228	-0.083	-0.083	0.000	0.000	0.000	0.000
284	A	458	LYS	1	0.988	0.995	42.021	6.764	6.764	0.000	0.000	0.000	0.000
285	A	459	VAL	0	-0.062	-0.024	44.179	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	460	ILE	0	0.041	0.002	38.908	-0.028	-0.028	0.000	0.000	0.000	0.000
287	A	461	ARG	1	0.927	0.989	39.390	7.762	7.762	0.000	0.000	0.000	0.000
288	A	462	LYS	1	0.942	0.960	40.118	6.660	6.660	0.000	0.000	0.000	0.000
289	A	463	LYS	1	0.729	0.847	41.319	7.137	7.137	0.000	0.000	0.000	0.000
290	A	464	LEU	0	0.075	0.052	35.202	-0.032	-0.032	0.000	0.000	0.000	0.000
291	A	465	VAL	0	0.024	0.029	37.207	-0.171	-0.171	0.000	0.000	0.000	0.000
292	A	466	ARG	1	0.903	0.946	38.703	7.025	7.025	0.000	0.000	0.000	0.000
293	A	467	LYS	1	0.913	0.962	37.415	7.934	7.934	0.000	0.000	0.000	0.000
294	A	468	THR	0	0.041	0.022	33.317	-0.267	-0.267	0.000	0.000	0.000	0.000
295	A	469	LEU	0	0.004	-0.012	35.479	-0.116	-0.116	0.000	0.000	0.000	0.000
296	A	470	ASP	-1	-0.881	-0.922	38.051	-7.595	-7.595	0.000	0.000	0.000	0.000
297	A	471	MET	0	-0.043	0.004	31.174	-0.041	-0.041	0.000	0.000	0.000	0.000
298	A	472	ILE	0	0.006	0.001	32.941	-0.133	-0.133	0.000	0.000	0.000	0.000
299	A	473	LYS	1	0.958	0.984	34.845	7.325	7.325	0.000	0.000	0.000	0.000
300	A	474	LYS	1	0.878	0.935	35.699	8.262	8.262	0.000	0.000	0.000	0.000
301	A	475	ILE	0	-0.034	0.014	31.423	-0.183	-0.183	0.000	0.000	0.000	0.000
302	A	476	ALA	0	0.013	0.006	32.910	0.205	0.205	0.000	0.000	0.000	0.000
303	A	477	ASP	-1	-0.868	-0.946	34.331	-8.221	-8.221	0.000	0.000	0.000	0.000
304	A	478	GLU	-1	-0.911	-0.954	33.600	-9.027	-9.027	0.000	0.000	0.000	0.000
305	A	479	LYS	1	0.922	0.965	26.978	11.081	11.081	0.000	0.000	0.000	0.000
306	A	480	TYR	0	-0.074	-0.087	30.943	-0.308	-0.308	0.000	0.000	0.000	0.000
307	A	481	ASN	0	0.053	0.014	33.067	-0.078	-0.078	0.000	0.000	0.000	0.000
308	A	482	ASP	-1	-0.847	-0.911	30.256	-9.692	-9.692	0.000	0.000	0.000	0.000
309	A	483	THR	0	-0.086	-0.045	25.851	-0.463	-0.463	0.000	0.000	0.000	0.000
310	A	484	PHE	0	0.025	-0.014	28.682	-0.050	-0.050	0.000	0.000	0.000	0.000
311	A	485	TRP	0	-0.021	-0.004	30.184	-0.042	-0.042	0.000	0.000	0.000	0.000
312	A	486	LYS	1	0.975	0.991	25.753	11.821	11.821	0.000	0.000	0.000	0.000
313	A	487	GLU	-1	-0.884	-0.928	25.364	-12.456	-12.456	0.000	0.000	0.000	0.000
314	A	488	PHE	0	-0.036	-0.038	26.106	0.141	0.141	0.000	0.000	0.000	0.000
315	A	489	GLY	0	0.058	0.033	31.265	0.312	0.312	0.000	0.000	0.000	0.000
316	A	490	THR	0	-0.027	-0.039	33.831	0.330	0.330	0.000	0.000	0.000	0.000
317	A	491	ASN	0	-0.012	0.016	31.295	0.156	0.156	0.000	0.000	0.000	0.000
318	A	492	ILE	0	0.029	0.023	35.063	0.269	0.269	0.000	0.000	0.000	0.000
319	A	493	LYS	1	0.911	0.958	37.181	8.625	8.625	0.000	0.000	0.000	0.000
320	A	494	LEU	0	0.010	-0.002	35.995	0.206	0.206	0.000	0.000	0.000	0.000
321	A	495	GLY	0	0.019	-0.003	38.952	0.173	0.173	0.000	0.000	0.000	0.000
322	A	496	VAL	0	-0.037	-0.028	40.357	0.175	0.175	0.000	0.000	0.000	0.000
323	A	497	ILE	0	-0.019	-0.001	42.220	0.209	0.209	0.000	0.000	0.000	0.000
324	A	498	GLU	-1	-0.898	-0.963	39.165	-7.988	-7.988	0.000	0.000	0.000	0.000
325	A	499	ASP	-1	-0.798	-0.882	42.148	-7.223	-7.223	0.000	0.000	0.000	0.000
326	A	500	HIS	0	0.046	0.011	44.174	-0.043	-0.043	0.000	0.000	0.000	0.000
327	A	501	SER	0	-0.105	-0.052	45.965	0.117	0.117	0.000	0.000	0.000	0.000
328	A	502	ASN	0	-0.065	-0.046	42.786	0.112	0.112	0.000	0.000	0.000	0.000
329	A	503	ARG	1	0.960	1.000	44.775	6.535	6.535	0.000	0.000	0.000	0.000
330	A	504	THR	0	0.020	0.005	45.996	-0.062	-0.062	0.000	0.000	0.000	0.000
331	A	505	ARG	1	0.787	0.866	41.755	7.383	7.383	0.000	0.000	0.000	0.000
332	A	506	LEU	0	0.018	0.021	39.525	-0.133	-0.133	0.000	0.000	0.000	0.000
333	A	507	ALA	0	0.059	0.041	42.218	-0.112	-0.112	0.000	0.000	0.000	0.000
334	A	508	LYS	1	0.962	0.974	44.103	6.613	6.613	0.000	0.000	0.000	0.000
335	A	509	LEU	0	-0.043	-0.016	37.510	-0.062	-0.062	0.000	0.000	0.000	0.000
336	A	510	LEU	0	-0.036	0.033	39.100	-0.264	-0.264	0.000	0.000	0.000	0.000
337	A	511	ARG	1	0.838	0.921	37.705	8.139	8.139	0.000	0.000	0.000	0.000
338	A	512	PHE	0	0.027	0.011	40.112	-0.071	-0.071	0.000	0.000	0.000	0.000
339	A	513	GLN	0	0.075	0.049	39.492	-0.027	-0.027	0.000	0.000	0.000	0.000
340	A	514	SER	0	-0.009	-0.032	42.109	0.092	0.092	0.000	0.000	0.000	0.000
341	A	515	SER	0	0.036	0.015	45.416	-0.066	-0.066	0.000	0.000	0.000	0.000
342	A	516	HIS	0	-0.045	-0.009	45.478	0.143	0.143	0.000	0.000	0.000	0.000
343	A	517	HIS	0	0.066	0.044	40.228	0.038	0.038	0.000	0.000	0.000	0.000
344	A	518	PRO	0	-0.020	-0.008	41.673	-0.050	-0.050	0.000	0.000	0.000	0.000
345	A	519	SER	0	-0.030	-0.027	37.303	-0.057	-0.057	0.000	0.000	0.000	0.000
346	A	520	ASP	-1	-0.907	-0.934	38.253	-8.281	-8.281	0.000	0.000	0.000	0.000
347	A	521	ILE	0	-0.059	-0.024	35.858	0.177	0.177	0.000	0.000	0.000	0.000
348	A	522	THR	0	-0.025	-0.016	39.731	0.061	0.061	0.000	0.000	0.000	0.000
349	A	523	SER	0	-0.042	-0.028	42.329	0.010	0.010	0.000	0.000	0.000	0.000
350	A	524	LEU	0	0.030	-0.005	43.451	0.109	0.109	0.000	0.000	0.000	0.000
351	A	525	ASP	-1	-0.844	-0.938	46.378	-6.532	-6.532	0.000	0.000	0.000	0.000
352	A	526	GLN	0	0.007	0.013	42.286	0.059	0.059	0.000	0.000	0.000	0.000
353	A	527	TYR	0	-0.013	-0.003	47.444	0.139	0.139	0.000	0.000	0.000	0.000
354	A	528	VAL	0	0.003	-0.025	49.383	0.134	0.134	0.000	0.000	0.000	0.000
355	A	529	GLU	-1	-0.986	-0.975	50.535	-5.943	-5.943	0.000	0.000	0.000	0.000
356	A	530	ARG	1	0.838	0.895	46.082	6.770	6.770	0.000	0.000	0.000	0.000
357	A	531	MET	0	-0.104	-0.025	53.051	0.065	0.065	0.000	0.000	0.000	0.000
358	A	532	LYS	1	0.877	0.951	55.774	5.515	5.515	0.000	0.000	0.000	0.000
359	A	533	GLU	-1	-0.840	-0.927	59.400	-5.172	-5.172	0.000	0.000	0.000	0.000
360	A	534	LYS	1	0.859	0.919	62.057	4.848	4.848	0.000	0.000	0.000	0.000
361	A	535	GLN	0	-0.044	-0.011	55.010	0.074	0.074	0.000	0.000	0.000	0.000
362	A	536	ASP	-1	-0.896	-0.955	59.275	-5.279	-5.279	0.000	0.000	0.000	0.000
363	A	537	LYS	1	0.903	0.956	57.309	5.319	5.319	0.000	0.000	0.000	0.000
364	A	538	ILE	0	0.044	0.027	50.488	-0.013	-0.013	0.000	0.000	0.000	0.000
365	A	539	TYR	0	-0.025	-0.015	53.536	0.029	0.029	0.000	0.000	0.000	0.000
366	A	540	PHE	0	0.021	0.008	48.943	-0.110	-0.110	0.000	0.000	0.000	0.000
367	A	541	MET	0	-0.030	-0.003	49.401	0.191	0.191	0.000	0.000	0.000	0.000
368	A	542	ALA	0	0.019	0.014	47.280	-0.150	-0.150	0.000	0.000	0.000	0.000
369	A	543	GLY	0	-0.004	-0.009	45.887	0.145	0.145	0.000	0.000	0.000	0.000
370	A	544	SER	0	0.008	0.019	42.723	-0.176	-0.176	0.000	0.000	0.000	0.000
371	A	545	SER	0	-0.002	-0.004	40.799	-0.221	-0.221	0.000	0.000	0.000	0.000
372	A	546	ARG	1	0.914	0.934	41.048	7.549	7.549	0.000	0.000	0.000	0.000
373	A	547	LYS	1	0.962	0.982	41.195	7.758	7.758	0.000	0.000	0.000	0.000
374	A	548	GLU	-1	-0.925	-0.954	44.463	-6.776	-6.776	0.000	0.000	0.000	0.000
375	A	549	ALA	0	0.024	0.005	46.032	0.172	0.172	0.000	0.000	0.000	0.000
376	A	550	GLU	-1	-0.891	-0.943	44.914	-6.996	-6.996	0.000	0.000	0.000	0.000
377	A	551	SER	0	-0.053	-0.037	47.959	0.138	0.138	0.000	0.000	0.000	0.000
378	A	552	SER	0	-0.016	0.003	50.458	0.174	0.174	0.000	0.000	0.000	0.000
379	A	553	PRO	0	0.081	0.022	52.588	0.023	0.023	0.000	0.000	0.000	0.000
380	A	554	PHE	0	-0.016	-0.003	54.509	0.079	0.079	0.000	0.000	0.000	0.000
381	A	555	VAL	0	0.006	0.002	51.410	0.083	0.083	0.000	0.000	0.000	0.000
382	A	556	GLU	-1	-0.884	-0.916	54.814	-5.513	-5.513	0.000	0.000	0.000	0.000
383	A	557	ARG	1	0.930	0.944	56.893	5.046	5.046	0.000	0.000	0.000	0.000
384	A	558	LEU	0	0.000	0.008	56.043	0.069	0.069	0.000	0.000	0.000	0.000
385	A	559	LEU	0	0.073	0.032	51.331	0.022	0.022	0.000	0.000	0.000	0.000
386	A	560	LYS	1	0.955	0.993	55.529	5.230	5.230	0.000	0.000	0.000	0.000
387	A	561	LYS	1	0.842	0.917	58.560	5.123	5.123	0.000	0.000	0.000	0.000
388	A	562	GLY	0	0.023	0.002	56.562	0.055	0.055	0.000	0.000	0.000	0.000
389	A	563	TYR	0	-0.045	-0.024	56.059	0.027	0.027	0.000	0.000	0.000	0.000
390	A	564	GLU	-1	-0.737	-0.833	48.314	-6.634	-6.634	0.000	0.000	0.000	0.000
391	A	565	VAL	0	-0.050	-0.029	50.375	0.085	0.085	0.000	0.000	0.000	0.000
392	A	566	ILE	0	0.015	-0.001	45.483	-0.125	-0.125	0.000	0.000	0.000	0.000
393	A	567	TYR	0	-0.018	-0.021	44.161	0.110	0.110	0.000	0.000	0.000	0.000
394	A	568	LEU	0	-0.033	-0.006	43.609	-0.159	-0.159	0.000	0.000	0.000	0.000
395	A	569	THR	0	-0.013	-0.023	39.289	0.120	0.120	0.000	0.000	0.000	0.000
396	A	570	GLU	-1	-0.913	-0.927	36.969	-8.707	-8.707	0.000	0.000	0.000	0.000
397	A	571	PRO	0	0.026	0.002	38.815	0.193	0.193	0.000	0.000	0.000	0.000
398	A	572	VAL	0	-0.015	-0.016	38.613	0.160	0.160	0.000	0.000	0.000	0.000
399	A	573	ASP	-1	-0.762	-0.910	40.928	-7.701	-7.701	0.000	0.000	0.000	0.000
400	A	574	GLU	-1	-0.905	-0.960	43.226	-6.396	-6.396	0.000	0.000	0.000	0.000
401	A	575	TYR	0	-0.001	-0.005	44.605	0.193	0.193	0.000	0.000	0.000	0.000
402	A	576	CYS	0	-0.092	-0.025	42.844	0.043	0.043	0.000	0.000	0.000	0.000
403	A	577	ILE	0	0.013	0.002	45.081	0.108	0.108	0.000	0.000	0.000	0.000
404	A	578	GLN	0	-0.024	-0.007	48.039	0.064	0.064	0.000	0.000	0.000	0.000
405	A	579	ALA	0	-0.072	-0.018	47.183	0.133	0.133	0.000	0.000	0.000	0.000
406	A	580	LEU	0	-0.061	-0.041	46.860	-0.013	-0.013	0.000	0.000	0.000	0.000
407	A	581	PRO	0	-0.040	-0.008	50.143	0.060	0.060	0.000	0.000	0.000	0.000
408	A	582	GLU	-1	-0.835	-0.922	53.721	-5.438	-5.438	0.000	0.000	0.000	0.000
409	A	583	PHE	0	-0.057	-0.042	47.478	-0.142	-0.142	0.000	0.000	0.000	0.000
410	A	584	ASP	-1	-0.900	-0.949	52.036	-5.931	-5.931	0.000	0.000	0.000	0.000
411	A	585	GLY	0	0.021	0.019	53.853	0.079	0.079	0.000	0.000	0.000	0.000
412	A	586	LYS	1	0.906	0.974	54.418	5.666	5.666	0.000	0.000	0.000	0.000
413	A	587	ARG	1	0.850	0.921	54.947	5.331	5.331	0.000	0.000	0.000	0.000
414	A	588	PHE	0	0.043	0.019	48.951	-0.007	-0.007	0.000	0.000	0.000	0.000
415	A	589	GLN	0	-0.037	-0.029	54.151	0.138	0.138	0.000	0.000	0.000	0.000
416	A	590	ASN	0	0.023	0.019	52.338	-0.042	-0.042	0.000	0.000	0.000	0.000
417	A	591	VAL	0	0.004	-0.016	53.147	0.119	0.119	0.000	0.000	0.000	0.000
418	A	592	ALA	0	0.010	0.008	54.094	0.091	0.091	0.000	0.000	0.000	0.000
419	A	593	LYS	1	0.875	0.950	54.564	5.911	5.911	0.000	0.000	0.000	0.000
420	A	594	GLU	-1	-0.952	-0.968	58.606	-5.006	-5.006	0.000	0.000	0.000	0.000

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