FMO DATABASE

FMODB ID: YNYQ2

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:

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	420
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7241042.383271
FMO2-HF: Nuclear repulsion	7071876.343888
FMO2-HF: Total energy	-169166.039383
FMO2-MP2: Total energy	-169664.763364

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.
-52.906	-49.423	0.003	-1.634	-1.853	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 : 0.983 / q_NPA : 0.978

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	0.922	0.959	3.747	25.555	28.912	0.004	-1.627	-1.734	0.001
4	A	98	GLU	-1	-0.736	-0.819	5.311	-22.306	-22.180	-0.001	-0.007	-0.119	0.000
5	A	99	ILE	0	-0.040	-0.007	7.061	1.849	1.849	0.000	0.000	0.000	0.000
6	A	100	PHE	0	0.057	0.021	9.191	1.626	1.626	0.000	0.000	0.000	0.000
7	A	101	LEU	0	0.009	0.019	11.027	1.242	1.242	0.000	0.000	0.000	0.000
8	A	102	ARG	1	0.847	0.910	10.658	24.137	24.137	0.000	0.000	0.000	0.000
9	A	103	GLU	-1	-0.865	-0.920	12.096	-19.648	-19.648	0.000	0.000	0.000	0.000
10	A	104	LEU	0	0.001	-0.001	14.647	0.991	0.991	0.000	0.000	0.000	0.000
11	A	105	ILE	0	-0.033	-0.012	17.051	0.882	0.882	0.000	0.000	0.000	0.000
12	A	106	SER	0	-0.009	-0.012	17.511	0.574	0.574	0.000	0.000	0.000	0.000
13	A	107	ASN	0	-0.050	-0.021	18.398	0.188	0.188	0.000	0.000	0.000	0.000
14	A	108	ALA	0	0.027	0.033	20.933	0.653	0.653	0.000	0.000	0.000	0.000
15	A	109	SER	0	0.062	0.017	22.656	0.642	0.642	0.000	0.000	0.000	0.000
16	A	110	ASP	-1	-0.873	-0.933	22.192	-12.977	-12.977	0.000	0.000	0.000	0.000
17	A	111	ALA	0	-0.080	-0.046	25.026	0.472	0.472	0.000	0.000	0.000	0.000
18	A	112	LEU	0	-0.023	-0.017	26.588	0.468	0.468	0.000	0.000	0.000	0.000
19	A	113	ASP	-1	-0.811	-0.932	28.026	-10.123	-10.123	0.000	0.000	0.000	0.000
20	A	114	LYS	1	0.891	0.964	25.136	12.031	12.031	0.000	0.000	0.000	0.000
21	A	115	ILE	0	0.014	0.007	30.994	0.284	0.284	0.000	0.000	0.000	0.000
22	A	116	ARG	1	0.894	0.955	31.521	9.741	9.741	0.000	0.000	0.000	0.000
23	A	117	LEU	0	-0.019	0.002	32.399	0.309	0.309	0.000	0.000	0.000	0.000
24	A	118	ILE	0	-0.046	-0.012	34.330	0.253	0.253	0.000	0.000	0.000	0.000
25	A	119	SER	0	-0.037	-0.031	37.329	0.198	0.198	0.000	0.000	0.000	0.000
26	A	120	LEU	0	-0.063	-0.009	37.735	0.163	0.163	0.000	0.000	0.000	0.000
27	A	121	THR	0	-0.055	-0.036	40.977	0.143	0.143	0.000	0.000	0.000	0.000
28	A	122	ASP	-1	-0.893	-0.950	40.777	-7.187	-7.187	0.000	0.000	0.000	0.000
29	A	123	GLU	-1	-0.903	-0.954	42.190	-6.758	-6.758	0.000	0.000	0.000	0.000
30	A	124	ASN	0	-0.069	-0.037	43.454	0.118	0.118	0.000	0.000	0.000	0.000
31	A	125	ALA	0	0.004	0.013	38.040	-0.086	-0.086	0.000	0.000	0.000	0.000
32	A	126	LEU	0	0.023	-0.007	36.171	-0.216	-0.216	0.000	0.000	0.000	0.000
33	A	127	ALA	0	0.066	0.035	38.946	0.006	0.006	0.000	0.000	0.000	0.000
34	A	128	GLY	0	-0.055	-0.017	38.448	0.069	0.069	0.000	0.000	0.000	0.000
35	A	129	ASN	0	-0.032	-0.038	34.065	0.062	0.062	0.000	0.000	0.000	0.000
36	A	130	GLU	-1	-0.846	-0.906	36.977	-7.576	-7.576	0.000	0.000	0.000	0.000
37	A	131	GLU	-1	-0.831	-0.864	32.916	-9.038	-9.038	0.000	0.000	0.000	0.000
38	A	132	LEU	0	-0.007	0.002	31.951	-0.124	-0.124	0.000	0.000	0.000	0.000
39	A	133	THR	0	-0.061	-0.055	29.223	-0.233	-0.233	0.000	0.000	0.000	0.000
40	A	134	VAL	0	0.052	0.030	22.599	-0.096	-0.096	0.000	0.000	0.000	0.000
41	A	135	LYS	1	0.789	0.876	25.883	9.216	9.216	0.000	0.000	0.000	0.000
42	A	136	ILE	0	0.012	0.013	19.595	-0.091	-0.091	0.000	0.000	0.000	0.000
43	A	137	LYS	1	0.939	0.960	22.890	10.086	10.086	0.000	0.000	0.000	0.000
44	A	138	CYS	0	0.001	0.008	20.102	-0.427	-0.427	0.000	0.000	0.000	0.000
45	A	139	ASP	-1	-0.858	-0.952	21.985	-9.808	-9.808	0.000	0.000	0.000	0.000
46	A	140	LYS	1	0.893	0.935	20.552	11.741	11.741	0.000	0.000	0.000	0.000
47	A	141	GLU	-1	-0.913	-0.960	22.520	-10.533	-10.533	0.000	0.000	0.000	0.000
48	A	142	LYS	1	0.848	0.936	24.806	9.714	9.714	0.000	0.000	0.000	0.000
49	A	143	ASN	0	-0.010	-0.009	17.917	-0.377	-0.377	0.000	0.000	0.000	0.000
50	A	144	LEU	0	-0.037	-0.020	19.412	-0.424	-0.424	0.000	0.000	0.000	0.000
51	A	145	LEU	0	-0.016	-0.012	15.676	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	146	HIS	0	0.009	0.025	19.545	-0.191	-0.191	0.000	0.000	0.000	0.000
53	A	147	VAL	0	0.018	-0.001	18.303	-0.081	-0.081	0.000	0.000	0.000	0.000
54	A	148	THR	0	-0.004	-0.024	21.713	-0.103	-0.103	0.000	0.000	0.000	0.000
55	A	149	ASP	-1	-0.774	-0.868	24.927	-11.119	-11.119	0.000	0.000	0.000	0.000
56	A	150	THR	0	-0.040	-0.027	26.722	0.067	0.067	0.000	0.000	0.000	0.000
57	A	151	GLY	0	0.035	0.007	28.610	0.268	0.268	0.000	0.000	0.000	0.000
58	A	152	VAL	0	-0.049	-0.026	28.760	0.279	0.279	0.000	0.000	0.000	0.000
59	A	153	GLY	0	0.043	0.032	29.332	0.285	0.285	0.000	0.000	0.000	0.000
60	A	154	MET	0	-0.069	-0.043	24.353	-0.184	-0.184	0.000	0.000	0.000	0.000
61	A	155	THR	0	-0.039	-0.041	30.101	0.145	0.145	0.000	0.000	0.000	0.000
62	A	156	ARG	1	0.893	0.930	31.164	8.314	8.314	0.000	0.000	0.000	0.000
63	A	157	GLU	-1	-0.830	-0.921	31.349	-8.903	-8.903	0.000	0.000	0.000	0.000
64	A	158	GLU	-1	-0.890	-0.922	29.298	-9.874	-9.874	0.000	0.000	0.000	0.000
65	A	159	LEU	0	-0.005	-0.002	26.306	-0.431	-0.431	0.000	0.000	0.000	0.000
66	A	160	VAL	0	0.007	0.005	26.121	-0.426	-0.426	0.000	0.000	0.000	0.000
67	A	161	LYS	1	0.927	0.984	26.956	9.695	9.695	0.000	0.000	0.000	0.000
68	A	162	ASN	0	-0.028	-0.040	24.811	-0.177	-0.177	0.000	0.000	0.000	0.000
69	A	163	LEU	0	-0.013	0.004	21.059	-0.580	-0.580	0.000	0.000	0.000	0.000
70	A	164	GLY	0	0.023	0.029	21.879	-0.502	-0.502	0.000	0.000	0.000	0.000
71	A	165	THR	0	-0.073	-0.030	24.276	0.161	0.161	0.000	0.000	0.000	0.000
72	A	197	VAL	0	0.015	-0.007	18.034	-0.088	-0.088	0.000	0.000	0.000	0.000
73	A	198	GLY	0	0.047	0.025	13.826	-0.519	-0.519	0.000	0.000	0.000	0.000
74	A	199	PHE	0	0.072	0.023	13.011	-1.141	-1.141	0.000	0.000	0.000	0.000
75	A	200	TYR	0	0.047	0.027	13.791	-0.627	-0.627	0.000	0.000	0.000	0.000
76	A	201	SER	0	-0.058	-0.023	9.355	-0.650	-0.650	0.000	0.000	0.000	0.000
77	A	202	ALA	0	0.001	-0.018	9.924	-0.826	-0.826	0.000	0.000	0.000	0.000
78	A	203	PHE	0	0.029	0.009	12.177	0.346	0.346	0.000	0.000	0.000	0.000
79	A	204	LEU	0	-0.081	-0.037	5.461	-0.975	-0.975	0.000	0.000	0.000	0.000
80	A	205	VAL	0	-0.023	-0.016	8.281	-0.664	-0.664	0.000	0.000	0.000	0.000
81	A	206	ALA	0	0.011	0.028	10.398	0.879	0.879	0.000	0.000	0.000	0.000
82	A	207	ASP	-1	-0.808	-0.896	13.748	-16.949	-16.949	0.000	0.000	0.000	0.000
83	A	208	LYS	1	0.833	0.912	15.937	12.169	12.169	0.000	0.000	0.000	0.000
84	A	209	VAL	0	-0.031	0.002	16.320	-0.050	-0.050	0.000	0.000	0.000	0.000
85	A	210	ILE	0	0.000	-0.013	19.212	0.418	0.418	0.000	0.000	0.000	0.000
86	A	211	VAL	0	-0.029	-0.004	21.764	-0.057	-0.057	0.000	0.000	0.000	0.000
87	A	212	THR	0	0.004	0.013	24.142	0.460	0.460	0.000	0.000	0.000	0.000
88	A	213	SER	0	-0.006	-0.006	27.560	-0.086	-0.086	0.000	0.000	0.000	0.000
89	A	214	LYS	1	0.904	0.957	29.341	8.388	8.388	0.000	0.000	0.000	0.000
90	A	215	HIS	0	0.073	0.053	32.192	0.148	0.148	0.000	0.000	0.000	0.000
91	A	216	ASN	0	-0.028	-0.045	34.104	0.108	0.108	0.000	0.000	0.000	0.000
92	A	217	ASN	0	-0.058	-0.025	37.122	0.328	0.328	0.000	0.000	0.000	0.000
93	A	218	ASP	-1	-0.782	-0.872	35.501	-8.273	-8.273	0.000	0.000	0.000	0.000
94	A	219	THR	0	-0.058	-0.027	37.675	0.052	0.052	0.000	0.000	0.000	0.000
95	A	220	GLN	0	-0.026	-0.043	32.668	-0.071	-0.071	0.000	0.000	0.000	0.000
96	A	221	HIS	0	-0.012	-0.019	31.268	0.200	0.200	0.000	0.000	0.000	0.000
97	A	222	ILE	0	-0.043	-0.020	27.565	-0.190	-0.190	0.000	0.000	0.000	0.000
98	A	223	TRP	0	0.035	0.025	19.855	0.076	0.076	0.000	0.000	0.000	0.000
99	A	224	GLU	-1	-0.831	-0.888	23.469	-11.417	-11.417	0.000	0.000	0.000	0.000
100	A	225	SER	0	0.040	-0.002	20.354	-0.133	-0.133	0.000	0.000	0.000	0.000
101	A	226	ASP	-1	-0.767	-0.884	18.893	-13.401	-13.401	0.000	0.000	0.000	0.000
102	A	227	SER	0	-0.134	-0.064	16.237	-1.014	-1.014	0.000	0.000	0.000	0.000
103	A	228	ASN	0	-0.063	-0.040	18.339	-0.687	-0.687	0.000	0.000	0.000	0.000
104	A	229	GLU	-1	-0.939	-0.961	21.012	-10.416	-10.416	0.000	0.000	0.000	0.000
105	A	230	PHE	0	-0.054	-0.014	22.760	-0.404	-0.404	0.000	0.000	0.000	0.000
106	A	231	SER	0	-0.028	-0.014	25.125	0.483	0.483	0.000	0.000	0.000	0.000
107	A	232	VAL	0	-0.010	-0.020	27.953	-0.170	-0.170	0.000	0.000	0.000	0.000
108	A	233	ILE	0	-0.008	0.011	30.096	0.333	0.333	0.000	0.000	0.000	0.000
109	A	234	ALA	0	0.048	0.017	32.486	-0.155	-0.155	0.000	0.000	0.000	0.000
110	A	235	ASP	-1	-0.755	-0.845	32.370	-8.889	-8.889	0.000	0.000	0.000	0.000
111	A	236	PRO	0	0.015	0.014	33.837	0.221	0.221	0.000	0.000	0.000	0.000
112	A	237	ARG	1	0.789	0.863	29.562	9.375	9.375	0.000	0.000	0.000	0.000
113	A	238	GLY	0	0.016	0.018	36.897	0.166	0.166	0.000	0.000	0.000	0.000
114	A	239	ASN	0	-0.018	-0.035	36.073	-0.406	-0.406	0.000	0.000	0.000	0.000
115	A	240	THR	0	0.018	0.015	32.834	0.087	0.087	0.000	0.000	0.000	0.000
116	A	241	LEU	0	-0.048	-0.019	29.561	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	242	GLY	0	-0.004	0.028	33.536	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	243	ARG	1	0.727	0.829	33.191	8.831	8.831	0.000	0.000	0.000	0.000
119	A	244	GLY	0	-0.003	0.023	30.038	-0.062	-0.062	0.000	0.000	0.000	0.000
120	A	245	THR	0	-0.037	-0.045	24.847	0.178	0.178	0.000	0.000	0.000	0.000
121	A	246	THR	0	-0.029	0.005	24.671	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	247	ILE	0	-0.016	-0.002	18.605	0.059	0.059	0.000	0.000	0.000	0.000
123	A	248	THR	0	0.002	-0.022	20.647	-0.102	-0.102	0.000	0.000	0.000	0.000
124	A	249	LEU	0	-0.054	-0.022	14.659	-0.209	-0.209	0.000	0.000	0.000	0.000
125	A	250	VAL	0	0.026	0.006	18.323	0.345	0.345	0.000	0.000	0.000	0.000
126	A	251	LEU	0	-0.016	-0.018	13.795	-0.663	-0.663	0.000	0.000	0.000	0.000
127	A	252	LYS	1	0.869	0.944	10.268	19.249	19.249	0.000	0.000	0.000	0.000
128	A	253	GLU	-1	-0.922	-0.960	13.930	-14.598	-14.598	0.000	0.000	0.000	0.000
129	A	254	GLU	-1	-0.889	-0.955	8.972	-20.929	-20.929	0.000	0.000	0.000	0.000
130	A	255	ALA	0	-0.051	-0.026	10.419	-1.153	-1.153	0.000	0.000	0.000	0.000
131	A	256	SER	0	0.054	0.014	11.668	0.689	0.689	0.000	0.000	0.000	0.000
132	A	257	ASP	-1	-0.892	-0.943	11.858	-16.745	-16.745	0.000	0.000	0.000	0.000
133	A	258	TYR	0	-0.098	-0.059	8.219	-0.253	-0.253	0.000	0.000	0.000	0.000
134	A	259	LEU	0	0.019	0.017	14.511	0.566	0.566	0.000	0.000	0.000	0.000
135	A	260	GLU	-1	-0.841	-0.887	17.138	-11.827	-11.827	0.000	0.000	0.000	0.000
136	A	261	LEU	0	0.002	-0.017	18.235	-0.385	-0.385	0.000	0.000	0.000	0.000
137	A	262	ASP	-1	-0.897	-0.947	20.017	-11.936	-11.936	0.000	0.000	0.000	0.000
138	A	263	THR	0	-0.022	-0.005	13.351	-0.218	-0.218	0.000	0.000	0.000	0.000
139	A	264	ILE	0	0.018	0.004	15.563	-0.627	-0.627	0.000	0.000	0.000	0.000
140	A	265	LYS	1	0.861	0.925	17.316	10.658	10.658	0.000	0.000	0.000	0.000
141	A	266	ASN	0	-0.053	-0.017	15.988	-0.628	-0.628	0.000	0.000	0.000	0.000
142	A	267	LEU	0	0.003	0.002	11.598	-0.408	-0.408	0.000	0.000	0.000	0.000
143	A	268	VAL	0	0.040	0.013	15.489	-0.173	-0.173	0.000	0.000	0.000	0.000
144	A	269	LYS	1	0.971	1.001	18.490	12.158	12.158	0.000	0.000	0.000	0.000
145	A	270	LYS	1	0.801	0.904	11.557	21.205	21.205	0.000	0.000	0.000	0.000
146	A	271	TYR	0	-0.064	-0.086	10.755	-0.496	-0.496	0.000	0.000	0.000	0.000
147	A	272	SER	0	-0.015	-0.036	17.452	0.459	0.459	0.000	0.000	0.000	0.000
148	A	273	GLN	0	-0.055	-0.005	20.782	-0.057	-0.057	0.000	0.000	0.000	0.000
149	A	274	PHE	0	0.026	-0.004	20.240	0.537	0.537	0.000	0.000	0.000	0.000
150	A	275	ILE	0	-0.022	0.004	20.690	0.217	0.217	0.000	0.000	0.000	0.000
151	A	276	ASN	0	-0.007	-0.012	24.323	0.373	0.373	0.000	0.000	0.000	0.000
152	A	277	PHE	0	-0.006	0.000	26.816	0.460	0.460	0.000	0.000	0.000	0.000
153	A	278	PRO	0	-0.038	-0.007	27.012	-0.330	-0.330	0.000	0.000	0.000	0.000
154	A	279	ILE	0	0.057	0.016	22.215	-0.041	-0.041	0.000	0.000	0.000	0.000
155	A	280	TYR	0	-0.003	-0.013	25.782	0.150	0.150	0.000	0.000	0.000	0.000
156	A	281	VAL	0	0.023	0.005	21.982	-0.292	-0.292	0.000	0.000	0.000	0.000
157	A	282	TRP	0	-0.045	-0.012	24.943	0.357	0.357	0.000	0.000	0.000	0.000
158	A	283	SER	0	-0.005	-0.038	25.825	-0.199	-0.199	0.000	0.000	0.000	0.000
159	A	284	SER	0	0.013	0.006	27.173	0.290	0.290	0.000	0.000	0.000	0.000
160	A	285	LYS	1	0.863	0.917	29.474	8.336	8.336	0.000	0.000	0.000	0.000
161	A	286	THR	0	0.029	0.007	32.211	0.079	0.079	0.000	0.000	0.000	0.000
162	A	287	GLY	0	0.011	0.014	34.928	0.114	0.114	0.000	0.000	0.000	0.000
163	A	288	GLY	0	0.008	-0.016	37.222	0.089	0.089	0.000	0.000	0.000	0.000
164	A	289	GLY	0	-0.002	0.018	40.206	0.154	0.154	0.000	0.000	0.000	0.000
165	A	290	GLY	0	-0.017	-0.003	40.222	0.140	0.140	0.000	0.000	0.000	0.000
166	A	328	LYS	1	0.957	0.963	38.095	6.999	6.999	0.000	0.000	0.000	0.000
167	A	329	THR	0	0.000	0.000	32.519	-0.043	-0.043	0.000	0.000	0.000	0.000
168	A	330	VAL	0	-0.043	-0.014	34.525	0.169	0.169	0.000	0.000	0.000	0.000
169	A	331	TRP	0	0.012	-0.004	26.409	-0.178	-0.178	0.000	0.000	0.000	0.000
170	A	332	ASP	-1	-0.824	-0.899	31.018	-8.162	-8.162	0.000	0.000	0.000	0.000
171	A	333	TRP	0	-0.015	-0.011	26.576	-0.410	-0.410	0.000	0.000	0.000	0.000
172	A	334	GLU	-1	-0.810	-0.850	26.633	-10.173	-10.173	0.000	0.000	0.000	0.000
173	A	335	LEU	0	-0.028	-0.016	27.149	-0.328	-0.328	0.000	0.000	0.000	0.000
174	A	336	MET	0	-0.039	-0.006	23.202	-0.278	-0.278	0.000	0.000	0.000	0.000
175	A	337	ASN	0	-0.024	-0.022	24.450	-0.183	-0.183	0.000	0.000	0.000	0.000
176	A	338	ASP	-1	-0.852	-0.936	26.246	-9.259	-9.259	0.000	0.000	0.000	0.000
177	A	339	ILE	0	-0.022	0.003	28.435	-0.181	-0.181	0.000	0.000	0.000	0.000
178	A	340	LYS	1	0.894	0.957	30.234	8.885	8.885	0.000	0.000	0.000	0.000
179	A	341	PRO	0	0.051	0.033	29.350	-0.190	-0.190	0.000	0.000	0.000	0.000
180	A	342	ILE	0	0.048	0.001	26.297	0.308	0.308	0.000	0.000	0.000	0.000
181	A	343	TRP	0	-0.044	-0.022	27.532	0.128	0.128	0.000	0.000	0.000	0.000
182	A	344	GLN	0	-0.060	-0.050	32.055	0.487	0.487	0.000	0.000	0.000	0.000
183	A	345	ARG	1	0.740	0.851	28.310	10.551	10.551	0.000	0.000	0.000	0.000
184	A	346	PRO	0	-0.018	-0.012	34.664	0.003	0.003	0.000	0.000	0.000	0.000
185	A	347	SER	0	0.064	0.016	34.523	-0.038	-0.038	0.000	0.000	0.000	0.000
186	A	348	LYS	1	0.818	0.899	34.410	7.775	7.775	0.000	0.000	0.000	0.000
187	A	349	GLU	-1	-0.856	-0.916	34.455	-8.337	-8.337	0.000	0.000	0.000	0.000
188	A	350	VAL	0	-0.083	-0.029	29.126	-0.199	-0.199	0.000	0.000	0.000	0.000
189	A	351	GLU	-1	-0.833	-0.907	27.486	-10.097	-10.097	0.000	0.000	0.000	0.000
190	A	352	ASP	-1	-0.796	-0.884	26.813	-11.806	-11.806	0.000	0.000	0.000	0.000
191	A	353	ASP	-1	-0.867	-0.926	22.783	-13.259	-13.259	0.000	0.000	0.000	0.000
192	A	354	GLU	-1	-0.818	-0.875	22.862	-11.607	-11.607	0.000	0.000	0.000	0.000
193	A	355	TYR	0	-0.017	-0.047	23.768	-0.340	-0.340	0.000	0.000	0.000	0.000
194	A	356	LYS	1	0.838	0.921	21.222	12.288	12.288	0.000	0.000	0.000	0.000
195	A	357	ALA	0	0.000	-0.001	19.395	-0.617	-0.617	0.000	0.000	0.000	0.000
196	A	358	PHE	0	0.023	0.007	19.909	-0.416	-0.416	0.000	0.000	0.000	0.000
197	A	359	TYR	0	0.059	0.037	19.516	0.371	0.371	0.000	0.000	0.000	0.000
198	A	360	LYS	1	0.902	0.959	15.987	16.728	16.728	0.000	0.000	0.000	0.000
199	A	361	SER	0	-0.147	-0.087	17.439	-0.596	-0.596	0.000	0.000	0.000	0.000
200	A	362	PHE	0	-0.018	-0.023	18.669	0.382	0.382	0.000	0.000	0.000	0.000
201	A	363	SER	0	-0.015	-0.020	18.658	0.723	0.723	0.000	0.000	0.000	0.000
202	A	364	LYS	1	0.960	0.990	13.223	18.450	18.450	0.000	0.000	0.000	0.000
203	A	365	GLU	-1	-0.739	-0.814	13.884	-15.538	-15.538	0.000	0.000	0.000	0.000
204	A	366	SER	0	-0.119	-0.098	12.373	-0.585	-0.585	0.000	0.000	0.000	0.000
205	A	367	ASP	-1	-0.852	-0.894	14.499	-17.594	-17.594	0.000	0.000	0.000	0.000
206	A	368	ASP	-1	-0.854	-0.938	16.912	-14.587	-14.587	0.000	0.000	0.000	0.000
207	A	369	PRO	0	-0.005	0.025	20.387	0.016	0.016	0.000	0.000	0.000	0.000
208	A	370	MET	0	-0.035	-0.003	23.062	0.475	0.475	0.000	0.000	0.000	0.000
209	A	371	ALA	0	-0.005	-0.013	25.611	0.368	0.368	0.000	0.000	0.000	0.000
210	A	372	TYR	0	-0.023	-0.031	26.729	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	373	ILE	0	-0.035	-0.014	29.201	0.340	0.340	0.000	0.000	0.000	0.000
212	A	374	HIS	0	0.044	0.053	31.908	-0.270	-0.270	0.000	0.000	0.000	0.000
213	A	375	PHE	0	-0.049	-0.021	33.716	0.244	0.244	0.000	0.000	0.000	0.000
214	A	376	THR	0	0.027	0.011	37.184	-0.155	-0.155	0.000	0.000	0.000	0.000
215	A	377	ALA	0	-0.071	-0.032	39.706	0.173	0.173	0.000	0.000	0.000	0.000
216	A	378	GLU	-1	-0.764	-0.886	42.243	-7.137	-7.137	0.000	0.000	0.000	0.000
217	A	379	GLY	0	-0.029	-0.009	45.907	-0.019	-0.019	0.000	0.000	0.000	0.000
218	A	380	GLU	-1	-0.843	-0.909	48.624	-6.332	-6.332	0.000	0.000	0.000	0.000
219	A	381	VAL	0	-0.012	0.000	43.540	0.007	0.007	0.000	0.000	0.000	0.000
220	A	382	THR	0	0.031	0.019	43.997	0.007	0.007	0.000	0.000	0.000	0.000
221	A	383	PHE	0	-0.014	-0.025	37.857	-0.047	-0.047	0.000	0.000	0.000	0.000
222	A	384	LYS	1	0.935	0.989	36.410	7.892	7.892	0.000	0.000	0.000	0.000
223	A	385	SER	0	-0.017	-0.039	33.716	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	386	ILE	0	0.006	0.001	28.700	0.062	0.062	0.000	0.000	0.000	0.000
225	A	387	LEU	0	-0.039	0.004	30.049	-0.100	-0.100	0.000	0.000	0.000	0.000
226	A	388	PHE	0	0.042	-0.005	25.694	-0.064	-0.064	0.000	0.000	0.000	0.000
227	A	389	VAL	0	-0.039	-0.025	27.537	0.211	0.211	0.000	0.000	0.000	0.000
228	A	390	PRO	0	0.009	0.008	23.089	-0.219	-0.219	0.000	0.000	0.000	0.000
229	A	391	THR	0	0.024	-0.038	19.830	0.828	0.828	0.000	0.000	0.000	0.000
230	A	392	SER	0	0.002	0.005	20.925	-0.021	-0.021	0.000	0.000	0.000	0.000
231	A	393	ALA	0	-0.040	-0.015	22.963	-0.029	-0.029	0.000	0.000	0.000	0.000
232	A	394	PRO	0	0.015	0.012	22.587	-0.277	-0.277	0.000	0.000	0.000	0.000
233	A	395	ARG	1	0.921	0.966	21.958	12.105	12.105	0.000	0.000	0.000	0.000
234	A	408	TYR	0	0.033	0.000	23.968	-0.094	-0.094	0.000	0.000	0.000	0.000
235	A	409	ILE	0	-0.060	-0.029	27.189	-0.206	-0.206	0.000	0.000	0.000	0.000
236	A	410	LYS	1	0.902	0.987	24.471	12.516	12.516	0.000	0.000	0.000	0.000
237	A	411	LEU	0	-0.058	-0.022	29.959	0.167	0.167	0.000	0.000	0.000	0.000
238	A	412	TYR	0	-0.004	-0.007	28.037	-0.192	-0.192	0.000	0.000	0.000	0.000
239	A	413	VAL	0	0.006	-0.010	34.617	0.202	0.202	0.000	0.000	0.000	0.000
240	A	414	ARG	1	0.828	0.909	37.859	7.232	7.232	0.000	0.000	0.000	0.000
241	A	415	ARG	1	0.893	0.948	34.502	8.407	8.407	0.000	0.000	0.000	0.000
242	A	416	VAL	0	-0.005	0.001	33.873	-0.287	-0.287	0.000	0.000	0.000	0.000
243	A	417	PHE	0	-0.005	0.002	29.259	0.143	0.143	0.000	0.000	0.000	0.000
244	A	418	ILE	0	-0.022	-0.016	32.388	0.227	0.227	0.000	0.000	0.000	0.000
245	A	419	THR	0	-0.002	-0.020	32.148	-0.062	-0.062	0.000	0.000	0.000	0.000
246	A	420	ASP	-1	-0.817	-0.942	27.023	-11.593	-11.593	0.000	0.000	0.000	0.000
247	A	421	ASP	-1	-0.959	-0.939	30.491	-10.496	-10.496	0.000	0.000	0.000	0.000
248	A	422	PHE	0	-0.054	-0.038	32.063	0.353	0.353	0.000	0.000	0.000	0.000
249	A	423	HIS	0	0.065	0.019	29.977	-0.060	-0.060	0.000	0.000	0.000	0.000
250	A	424	ASP	-1	-0.975	-0.979	34.703	-8.005	-8.005	0.000	0.000	0.000	0.000
251	A	425	MET	0	0.045	0.036	34.260	0.317	0.317	0.000	0.000	0.000	0.000
252	A	426	MET	0	-0.015	-0.007	33.426	0.344	0.344	0.000	0.000	0.000	0.000
253	A	427	PRO	0	-0.036	-0.025	36.328	0.082	0.082	0.000	0.000	0.000	0.000
254	A	428	LYS	1	0.995	1.000	35.148	8.548	8.548	0.000	0.000	0.000	0.000
255	A	429	TYR	0	-0.055	-0.016	34.559	-0.346	-0.346	0.000	0.000	0.000	0.000
256	A	430	LEU	0	-0.005	-0.006	33.619	-0.162	-0.162	0.000	0.000	0.000	0.000
257	A	431	ASN	0	-0.002	-0.006	30.679	-0.162	-0.162	0.000	0.000	0.000	0.000
258	A	432	PHE	0	0.002	0.009	27.673	-0.203	-0.203	0.000	0.000	0.000	0.000
259	A	433	VAL	0	-0.033	-0.001	27.195	-0.417	-0.417	0.000	0.000	0.000	0.000
260	A	434	LYS	1	0.809	0.895	20.699	14.558	14.558	0.000	0.000	0.000	0.000
261	A	435	GLY	0	0.010	-0.006	27.311	0.169	0.169	0.000	0.000	0.000	0.000
262	A	436	VAL	0	0.018	0.030	28.038	0.057	0.057	0.000	0.000	0.000	0.000
263	A	437	VAL	0	-0.003	0.001	30.572	0.236	0.236	0.000	0.000	0.000	0.000
264	A	438	ASP	-1	-0.741	-0.869	34.215	-8.900	-8.900	0.000	0.000	0.000	0.000
265	A	439	SER	0	0.007	0.013	36.081	0.243	0.243	0.000	0.000	0.000	0.000
266	A	440	ASP	-1	-0.819	-0.917	39.468	-7.627	-7.627	0.000	0.000	0.000	0.000
267	A	441	ASP	-1	-0.810	-0.893	42.102	-6.680	-6.680	0.000	0.000	0.000	0.000
268	A	442	LEU	0	-0.075	-0.035	40.026	0.142	0.142	0.000	0.000	0.000	0.000
269	A	443	PRO	0	0.003	0.000	43.723	0.014	0.014	0.000	0.000	0.000	0.000
270	A	444	LEU	0	0.024	0.011	39.001	-0.103	-0.103	0.000	0.000	0.000	0.000
271	A	445	ASN	0	0.019	0.013	41.404	-0.183	-0.183	0.000	0.000	0.000	0.000
272	A	446	VAL	0	-0.023	-0.004	42.807	0.205	0.205	0.000	0.000	0.000	0.000
273	A	447	SER	0	0.047	0.020	41.988	-0.279	-0.279	0.000	0.000	0.000	0.000
274	A	448	ARG	1	0.989	0.978	36.716	8.378	8.378	0.000	0.000	0.000	0.000
275	A	449	GLU	-1	-0.889	-0.927	40.143	-7.459	-7.459	0.000	0.000	0.000	0.000
276	A	450	THR	0	-0.016	-0.029	42.702	0.049	0.049	0.000	0.000	0.000	0.000
277	A	451	LEU	0	-0.034	-0.020	38.890	0.088	0.088	0.000	0.000	0.000	0.000
278	A	452	GLN	0	0.037	0.027	38.372	-0.164	-0.164	0.000	0.000	0.000	0.000
279	A	453	GLN	0	-0.010	-0.011	41.728	-0.107	-0.107	0.000	0.000	0.000	0.000
280	A	454	HIS	0	0.044	0.029	44.460	0.154	0.154	0.000	0.000	0.000	0.000
281	A	455	LYS	1	0.853	0.899	45.400	6.249	6.249	0.000	0.000	0.000	0.000
282	A	456	LEU	0	0.015	-0.006	45.197	-0.022	-0.022	0.000	0.000	0.000	0.000
283	A	457	LEU	0	0.032	0.038	39.674	-0.092	-0.092	0.000	0.000	0.000	0.000
284	A	458	LYS	1	0.946	0.982	42.305	7.235	7.235	0.000	0.000	0.000	0.000
285	A	459	VAL	0	-0.057	-0.019	44.443	-0.019	-0.019	0.000	0.000	0.000	0.000
286	A	460	ILE	0	0.021	-0.007	39.136	-0.038	-0.038	0.000	0.000	0.000	0.000
287	A	461	ARG	1	0.898	0.961	39.265	7.818	7.818	0.000	0.000	0.000	0.000
288	A	462	LYS	1	0.959	0.970	40.349	6.738	6.738	0.000	0.000	0.000	0.000
289	A	463	LYS	1	0.728	0.844	41.493	7.136	7.136	0.000	0.000	0.000	0.000
290	A	464	LEU	0	0.077	0.056	35.239	-0.040	-0.040	0.000	0.000	0.000	0.000
291	A	465	VAL	0	0.023	0.036	37.391	-0.180	-0.180	0.000	0.000	0.000	0.000
292	A	466	ARG	1	0.906	0.946	38.868	7.021	7.021	0.000	0.000	0.000	0.000
293	A	467	LYS	1	0.872	0.926	37.510	7.897	7.897	0.000	0.000	0.000	0.000
294	A	468	THR	0	0.037	0.013	33.425	-0.266	-0.266	0.000	0.000	0.000	0.000
295	A	469	LEU	0	0.010	-0.009	35.595	-0.117	-0.117	0.000	0.000	0.000	0.000
296	A	470	ASP	-1	-0.849	-0.892	38.170	-7.601	-7.601	0.000	0.000	0.000	0.000
297	A	471	MET	0	-0.057	0.003	31.194	-0.038	-0.038	0.000	0.000	0.000	0.000
298	A	472	ILE	0	0.009	0.001	33.025	-0.135	-0.135	0.000	0.000	0.000	0.000
299	A	473	LYS	1	0.962	0.986	34.914	7.327	7.327	0.000	0.000	0.000	0.000
300	A	474	LYS	1	0.886	0.941	35.797	8.337	8.337	0.000	0.000	0.000	0.000
301	A	475	ILE	0	-0.036	0.009	31.130	-0.184	-0.184	0.000	0.000	0.000	0.000
302	A	476	ALA	0	0.016	0.007	32.827	0.207	0.207	0.000	0.000	0.000	0.000
303	A	477	ASP	-1	-0.868	-0.946	34.273	-8.280	-8.280	0.000	0.000	0.000	0.000
304	A	478	GLU	-1	-0.916	-0.954	33.761	-9.038	-9.038	0.000	0.000	0.000	0.000
305	A	479	LYS	1	0.906	0.944	27.013	11.157	11.157	0.000	0.000	0.000	0.000
306	A	480	TYR	0	-0.060	-0.052	30.903	-0.338	-0.338	0.000	0.000	0.000	0.000
307	A	481	ASN	0	0.033	-0.001	33.061	-0.037	-0.037	0.000	0.000	0.000	0.000
308	A	482	ASP	-1	-0.851	-0.909	30.273	-9.815	-9.815	0.000	0.000	0.000	0.000
309	A	483	THR	0	-0.084	-0.046	25.840	-0.492	-0.492	0.000	0.000	0.000	0.000
310	A	484	PHE	0	0.033	-0.009	28.658	-0.055	-0.055	0.000	0.000	0.000	0.000
311	A	485	TRP	0	-0.026	-0.007	30.215	-0.018	-0.018	0.000	0.000	0.000	0.000
312	A	486	LYS	1	0.913	0.958	25.753	12.034	12.034	0.000	0.000	0.000	0.000
313	A	487	GLU	-1	-0.868	-0.917	25.178	-12.674	-12.674	0.000	0.000	0.000	0.000
314	A	488	PHE	0	-0.017	-0.023	26.142	0.152	0.152	0.000	0.000	0.000	0.000
315	A	489	GLY	0	0.067	0.040	31.382	0.313	0.313	0.000	0.000	0.000	0.000
316	A	490	THR	0	-0.010	-0.028	33.877	0.356	0.356	0.000	0.000	0.000	0.000
317	A	491	ASN	0	-0.037	-0.015	32.017	0.104	0.104	0.000	0.000	0.000	0.000
318	A	492	ILE	0	0.024	0.024	35.231	0.272	0.272	0.000	0.000	0.000	0.000
319	A	493	LYS	1	0.851	0.909	37.616	8.630	8.630	0.000	0.000	0.000	0.000
320	A	494	LEU	0	0.005	-0.004	36.144	0.211	0.211	0.000	0.000	0.000	0.000
321	A	495	GLY	0	0.025	-0.003	39.131	0.176	0.176	0.000	0.000	0.000	0.000
322	A	496	VAL	0	-0.036	-0.023	40.539	0.177	0.177	0.000	0.000	0.000	0.000
323	A	497	ILE	0	-0.004	0.010	42.530	0.223	0.223	0.000	0.000	0.000	0.000
324	A	498	GLU	-1	-0.865	-0.946	39.268	-8.018	-8.018	0.000	0.000	0.000	0.000
325	A	499	ASP	-1	-0.784	-0.872	42.380	-7.188	-7.188	0.000	0.000	0.000	0.000
326	A	500	HIS	0	0.047	0.014	44.383	-0.067	-0.067	0.000	0.000	0.000	0.000
327	A	501	SER	0	-0.131	-0.070	46.103	0.103	0.103	0.000	0.000	0.000	0.000
328	A	502	ASN	0	-0.052	-0.052	43.402	0.074	0.074	0.000	0.000	0.000	0.000
329	A	503	ARG	1	0.928	0.978	44.917	6.591	6.591	0.000	0.000	0.000	0.000
330	A	504	THR	0	0.022	0.005	46.123	-0.077	-0.077	0.000	0.000	0.000	0.000
331	A	505	ARG	1	0.802	0.877	41.144	7.459	7.459	0.000	0.000	0.000	0.000
332	A	506	LEU	0	-0.004	0.009	39.980	-0.149	-0.149	0.000	0.000	0.000	0.000
333	A	507	ALA	0	0.058	0.038	42.311	-0.116	-0.116	0.000	0.000	0.000	0.000
334	A	508	LYS	1	0.784	0.871	44.107	6.501	6.501	0.000	0.000	0.000	0.000
335	A	509	LEU	0	-0.049	-0.019	37.977	-0.081	-0.081	0.000	0.000	0.000	0.000
336	A	510	LEU	0	-0.034	0.008	39.156	-0.262	-0.262	0.000	0.000	0.000	0.000
337	A	511	ARG	1	0.848	0.923	37.722	8.153	8.153	0.000	0.000	0.000	0.000
338	A	512	PHE	0	0.015	0.003	40.154	-0.074	-0.074	0.000	0.000	0.000	0.000
339	A	513	GLN	0	0.086	0.059	39.722	-0.027	-0.027	0.000	0.000	0.000	0.000
340	A	514	SER	0	-0.013	-0.049	42.247	0.100	0.100	0.000	0.000	0.000	0.000
341	A	515	SER	0	0.036	0.010	45.514	-0.067	-0.067	0.000	0.000	0.000	0.000
342	A	516	HIS	0	-0.052	-0.009	45.341	0.162	0.162	0.000	0.000	0.000	0.000
343	A	517	HIS	0	0.046	0.036	40.263	0.068	0.068	0.000	0.000	0.000	0.000
344	A	518	PRO	0	-0.023	-0.007	41.793	-0.048	-0.048	0.000	0.000	0.000	0.000
345	A	519	SER	0	-0.044	-0.026	37.332	-0.035	-0.035	0.000	0.000	0.000	0.000
346	A	520	ASP	-1	-0.885	-0.936	38.314	-8.371	-8.371	0.000	0.000	0.000	0.000
347	A	521	ILE	0	-0.038	-0.013	35.901	0.180	0.180	0.000	0.000	0.000	0.000
348	A	522	THR	0	-0.015	-0.006	39.819	0.062	0.062	0.000	0.000	0.000	0.000
349	A	523	SER	0	-0.031	-0.039	42.243	0.022	0.022	0.000	0.000	0.000	0.000
350	A	524	LEU	0	0.026	-0.004	43.448	0.116	0.116	0.000	0.000	0.000	0.000
351	A	525	ASP	-1	-0.790	-0.904	46.279	-6.664	-6.664	0.000	0.000	0.000	0.000
352	A	526	GLN	0	0.039	0.040	42.309	0.056	0.056	0.000	0.000	0.000	0.000
353	A	527	TYR	0	-0.001	-0.004	47.406	0.138	0.138	0.000	0.000	0.000	0.000
354	A	528	VAL	0	-0.011	-0.031	49.360	0.144	0.144	0.000	0.000	0.000	0.000
355	A	529	GLU	-1	-0.983	-0.974	50.477	-5.982	-5.982	0.000	0.000	0.000	0.000
356	A	530	ARG	1	0.833	0.883	46.278	6.808	6.808	0.000	0.000	0.000	0.000
357	A	531	MET	0	-0.111	-0.024	53.047	0.072	0.072	0.000	0.000	0.000	0.000
358	A	532	LYS	1	0.843	0.919	55.764	5.562	5.562	0.000	0.000	0.000	0.000
359	A	533	GLU	-1	-0.862	-0.937	59.417	-5.160	-5.160	0.000	0.000	0.000	0.000
360	A	534	LYS	1	0.872	0.926	62.022	4.889	4.889	0.000	0.000	0.000	0.000
361	A	535	GLN	0	-0.027	0.004	55.102	0.071	0.071	0.000	0.000	0.000	0.000
362	A	536	ASP	-1	-0.811	-0.910	59.295	-5.350	-5.350	0.000	0.000	0.000	0.000
363	A	537	LYS	1	0.891	0.951	57.369	5.385	5.385	0.000	0.000	0.000	0.000
364	A	538	ILE	0	0.040	0.023	50.533	-0.010	-0.010	0.000	0.000	0.000	0.000
365	A	539	TYR	0	-0.019	-0.013	53.589	0.029	0.029	0.000	0.000	0.000	0.000
366	A	540	PHE	0	0.014	0.004	48.953	-0.114	-0.114	0.000	0.000	0.000	0.000
367	A	541	MET	0	-0.014	0.024	49.478	0.205	0.205	0.000	0.000	0.000	0.000
368	A	542	ALA	0	-0.004	0.002	47.174	-0.154	-0.154	0.000	0.000	0.000	0.000
369	A	543	GLY	0	0.000	-0.007	45.780	0.149	0.149	0.000	0.000	0.000	0.000
370	A	544	SER	0	-0.003	0.005	41.596	-0.111	-0.111	0.000	0.000	0.000	0.000
371	A	545	SER	0	-0.025	-0.019	40.675	-0.238	-0.238	0.000	0.000	0.000	0.000
372	A	546	ARG	1	0.876	0.912	41.042	7.617	7.617	0.000	0.000	0.000	0.000
373	A	547	LYS	1	0.991	0.992	41.797	7.773	7.773	0.000	0.000	0.000	0.000
374	A	548	GLU	-1	-0.893	-0.927	44.510	-6.870	-6.870	0.000	0.000	0.000	0.000
375	A	549	ALA	0	0.029	0.014	45.993	0.178	0.178	0.000	0.000	0.000	0.000
376	A	550	GLU	-1	-0.873	-0.940	44.545	-7.069	-7.069	0.000	0.000	0.000	0.000
377	A	551	SER	0	-0.056	-0.037	48.041	0.135	0.135	0.000	0.000	0.000	0.000
378	A	552	SER	0	-0.022	-0.019	50.529	0.177	0.177	0.000	0.000	0.000	0.000
379	A	553	PRO	0	0.076	0.017	52.582	0.022	0.022	0.000	0.000	0.000	0.000
380	A	554	PHE	0	-0.025	-0.001	54.684	0.079	0.079	0.000	0.000	0.000	0.000
381	A	555	VAL	0	0.005	0.000	51.626	0.079	0.079	0.000	0.000	0.000	0.000
382	A	556	GLU	-1	-0.878	-0.914	54.954	-5.520	-5.520	0.000	0.000	0.000	0.000
383	A	557	ARG	1	0.926	0.945	57.007	5.073	5.073	0.000	0.000	0.000	0.000
384	A	558	LEU	0	0.003	0.009	56.138	0.068	0.068	0.000	0.000	0.000	0.000
385	A	559	LEU	0	0.069	0.028	51.588	0.024	0.024	0.000	0.000	0.000	0.000
386	A	560	LYS	1	0.961	0.997	55.624	5.313	5.313	0.000	0.000	0.000	0.000
387	A	561	LYS	1	0.858	0.928	58.635	5.150	5.150	0.000	0.000	0.000	0.000
388	A	562	GLY	0	0.051	0.022	56.633	0.056	0.056	0.000	0.000	0.000	0.000
389	A	563	TYR	0	-0.042	-0.018	56.165	0.027	0.027	0.000	0.000	0.000	0.000
390	A	564	GLU	-1	-0.729	-0.807	48.256	-6.709	-6.709	0.000	0.000	0.000	0.000
391	A	565	VAL	0	-0.042	-0.021	50.339	0.090	0.090	0.000	0.000	0.000	0.000
392	A	566	ILE	0	0.009	-0.003	45.590	-0.129	-0.129	0.000	0.000	0.000	0.000
393	A	567	TYR	0	-0.007	-0.008	44.338	0.123	0.123	0.000	0.000	0.000	0.000
394	A	568	LEU	0	-0.048	-0.013	43.652	-0.164	-0.164	0.000	0.000	0.000	0.000
395	A	569	THR	0	-0.010	-0.030	39.331	0.140	0.140	0.000	0.000	0.000	0.000
396	A	570	GLU	-1	-0.894	-0.917	36.661	-8.762	-8.762	0.000	0.000	0.000	0.000
397	A	571	PRO	0	0.021	-0.002	38.727	0.188	0.188	0.000	0.000	0.000	0.000
398	A	572	VAL	0	-0.003	-0.008	38.497	0.169	0.169	0.000	0.000	0.000	0.000
399	A	573	ASP	-1	-0.719	-0.862	40.906	-7.776	-7.776	0.000	0.000	0.000	0.000
400	A	574	GLU	-1	-0.798	-0.907	43.221	-6.286	-6.286	0.000	0.000	0.000	0.000
401	A	575	TYR	0	0.012	-0.004	44.587	0.187	0.187	0.000	0.000	0.000	0.000
402	A	576	CYS	0	-0.085	-0.027	43.082	0.054	0.054	0.000	0.000	0.000	0.000
403	A	577	ILE	0	0.019	0.005	45.227	0.114	0.114	0.000	0.000	0.000	0.000
404	A	578	GLN	0	-0.021	0.001	48.160	0.063	0.063	0.000	0.000	0.000	0.000
405	A	579	ALA	0	-0.074	-0.020	47.329	0.135	0.135	0.000	0.000	0.000	0.000
406	A	580	LEU	0	-0.052	-0.035	47.181	-0.015	-0.015	0.000	0.000	0.000	0.000
407	A	581	PRO	0	-0.037	-0.011	50.277	0.057	0.057	0.000	0.000	0.000	0.000
408	A	582	GLU	-1	-0.839	-0.923	53.867	-5.459	-5.459	0.000	0.000	0.000	0.000
409	A	583	PHE	0	-0.042	-0.034	47.299	-0.134	-0.134	0.000	0.000	0.000	0.000
410	A	584	ASP	-1	-0.831	-0.904	51.833	-6.202	-6.202	0.000	0.000	0.000	0.000
411	A	585	GLY	0	0.007	0.012	53.906	0.076	0.076	0.000	0.000	0.000	0.000
412	A	586	LYS	1	0.870	0.948	54.473	5.717	5.717	0.000	0.000	0.000	0.000
413	A	587	ARG	1	0.810	0.891	55.020	5.318	5.318	0.000	0.000	0.000	0.000
414	A	588	PHE	0	0.039	0.013	49.307	-0.010	-0.010	0.000	0.000	0.000	0.000
415	A	589	GLN	0	-0.045	-0.019	54.205	0.168	0.168	0.000	0.000	0.000	0.000
416	A	590	ASN	0	-0.006	0.002	51.868	-0.026	-0.026	0.000	0.000	0.000	0.000
417	A	591	VAL	0	0.013	-0.010	53.212	0.120	0.120	0.000	0.000	0.000	0.000
418	A	592	ALA	0	0.001	0.005	53.989	0.090	0.090	0.000	0.000	0.000	0.000
419	A	593	LYS	1	0.787	0.901	52.949	6.068	6.068	0.000	0.000	0.000	0.000
420	A	594	GLU	-1	-0.941	-0.958	58.516	-5.036	-5.036	0.000	0.000	0.000	0.000

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