FMO DATABASE

FMODB ID: 94782

Calculation Name: 1XM9-A-Xray372

Preferred Name: Plakophilin-1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1XM9

Chain ID: A

ChEMBL ID: CHEMBL4295817

UniProt ID: Q13835

Base Structure: X-ray

Registration Date: 2023-06-22

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	-6962531.849028
FMO2-HF: Nuclear repulsion	6797159.139012
FMO2-HF: Total energy	-165372.710016
FMO2-MP2: Total energy	-165846.103188

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:244:GLY)

Summations of interaction energy for fragment #1(A:244:GLY)

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.
-0.119	1.049	4.438	-3.1	-2.507	-0.005

Interaction energy analysis for fragmet #1(A:244:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.014

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	246	THR	0	-0.007	-0.002	3.897	1.167	2.681	-0.012	-0.801	-0.700	0.001
4	A	247	ILE	0	0.094	0.049	6.145	0.144	0.144	0.000	0.000	0.000	0.000
5	A	248	PRO	0	0.021	0.012	8.102	0.063	0.063	0.000	0.000	0.000	0.000
6	A	249	LYN	0	0.028	0.038	2.063	-1.600	-2.036	4.451	-2.277	-1.739	-0.006
7	A	250	ALA	0	0.025	0.027	7.151	0.135	0.135	0.000	0.000	0.000	0.000
8	A	251	VAL	0	0.029	-0.010	8.820	0.136	0.136	0.000	0.000	0.000	0.000
9	A	252	GLN	0	-0.011	-0.009	9.877	0.166	0.166	0.000	0.000	0.000	0.000
10	A	253	TYR	0	-0.067	-0.036	4.214	-0.693	-0.603	-0.001	-0.022	-0.068	0.000
11	A	254	LEU	0	-0.042	0.004	10.075	0.005	0.005	0.000	0.000	0.000	0.000
12	A	255	SER	0	-0.006	-0.025	13.593	0.014	0.014	0.000	0.000	0.000	0.000
13	A	256	SER	0	-0.058	-0.012	12.530	0.047	0.047	0.000	0.000	0.000	0.000
14	A	257	GLN	0	0.045	-0.007	14.695	-0.052	-0.052	0.000	0.000	0.000	0.000
15	A	258	ASP	-1	-0.820	-0.890	13.025	0.010	0.010	0.000	0.000	0.000	0.000
16	A	259	GLU	-1	-0.763	-0.886	13.705	-0.134	-0.134	0.000	0.000	0.000	0.000
17	A	260	LYS	1	0.905	0.966	10.561	0.156	0.156	0.000	0.000	0.000	0.000
18	A	261	TYR	0	-0.070	-0.064	6.665	-0.179	-0.179	0.000	0.000	0.000	0.000
19	A	262	GLN	0	0.011	0.023	10.721	-0.033	-0.033	0.000	0.000	0.000	0.000
20	A	263	ALA	0	-0.071	-0.031	13.527	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	264	ILE	0	-0.013	-0.018	7.148	-0.055	-0.055	0.000	0.000	0.000	0.000
22	A	265	GLY	0	0.039	0.025	10.310	-0.147	-0.147	0.000	0.000	0.000	0.000
23	A	266	ALA	0	0.057	0.027	11.189	-0.065	-0.065	0.000	0.000	0.000	0.000
24	A	267	TYR	0	0.043	0.012	12.982	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	268	TYR	0	-0.016	0.002	8.335	-0.049	-0.049	0.000	0.000	0.000	0.000
26	A	269	ILE	0	-0.004	-0.017	11.440	0.001	0.001	0.000	0.000	0.000	0.000
27	A	270	GLN	0	0.003	0.018	13.548	0.120	0.120	0.000	0.000	0.000	0.000
28	A	271	HIS	0	-0.051	-0.019	14.499	0.072	0.072	0.000	0.000	0.000	0.000
29	A	272	THR	0	0.015	-0.021	11.135	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	273	CYS	0	-0.089	-0.012	14.025	0.072	0.072	0.000	0.000	0.000	0.000
31	A	274	PHE	0	-0.005	0.025	16.595	0.075	0.075	0.000	0.000	0.000	0.000
32	A	275	GLN	0	-0.076	-0.053	19.570	0.061	0.061	0.000	0.000	0.000	0.000
33	A	276	ASP	-1	-0.747	-0.880	17.740	-0.422	-0.422	0.000	0.000	0.000	0.000
34	A	277	GLU	-1	-0.880	-0.924	20.429	-0.217	-0.217	0.000	0.000	0.000	0.000
35	A	278	SER	0	-0.010	0.000	18.357	0.044	0.044	0.000	0.000	0.000	0.000
36	A	279	ALA	0	0.002	-0.020	14.831	0.018	0.018	0.000	0.000	0.000	0.000
37	A	280	LYS	1	0.826	0.873	16.278	0.267	0.267	0.000	0.000	0.000	0.000
38	A	281	GLN	0	-0.026	0.003	19.090	0.033	0.033	0.000	0.000	0.000	0.000
39	A	282	GLN	0	-0.013	-0.006	12.813	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	283	VAL	0	0.089	0.029	14.171	0.035	0.035	0.000	0.000	0.000	0.000
41	A	284	TYR	0	-0.005	0.006	16.188	0.042	0.042	0.000	0.000	0.000	0.000
42	A	285	GLN	0	-0.049	-0.015	18.559	0.017	0.017	0.000	0.000	0.000	0.000
43	A	286	LEU	0	-0.036	-0.022	12.733	0.021	0.021	0.000	0.000	0.000	0.000
44	A	287	GLY	0	-0.017	-0.004	16.600	0.027	0.027	0.000	0.000	0.000	0.000
45	A	288	GLY	0	-0.017	-0.025	16.546	0.007	0.007	0.000	0.000	0.000	0.000
46	A	289	ILE	0	-0.035	-0.009	17.194	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	290	CYS	0	0.012	0.010	20.747	0.000	0.000	0.000	0.000	0.000	0.000
48	A	291	LYS	1	0.871	0.928	16.777	0.037	0.037	0.000	0.000	0.000	0.000
49	A	292	LEU	0	0.026	0.010	16.339	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	293	VAL	0	-0.013	-0.011	19.416	0.000	0.000	0.000	0.000	0.000	0.000
51	A	294	ASP	-1	-0.786	-0.848	21.685	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	295	LEU	0	-0.026	-0.013	16.169	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	296	LEU	0	0.035	0.039	20.923	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	297	ARG	1	0.726	0.819	23.750	0.056	0.056	0.000	0.000	0.000	0.000
55	A	298	SER	0	-0.046	-0.014	20.773	0.006	0.006	0.000	0.000	0.000	0.000
56	A	299	PRO	0	0.028	0.007	22.621	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	300	ASN	0	0.001	0.004	19.520	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	301	GLN	0	0.068	-0.001	21.702	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	302	ASN	0	-0.037	-0.009	18.090	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	303	VAL	0	0.019	0.018	16.523	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	304	GLN	0	0.012	0.016	18.610	0.000	0.000	0.000	0.000	0.000	0.000
62	A	305	GLN	0	-0.050	-0.046	20.638	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	306	ALA	0	-0.023	-0.013	15.972	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	307	ALA	0	0.023	0.003	18.092	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	308	ALA	0	0.010	0.007	19.356	0.003	0.003	0.000	0.000	0.000	0.000
66	A	309	GLY	0	0.029	0.014	20.963	0.010	0.010	0.000	0.000	0.000	0.000
67	A	310	ALA	0	-0.001	-0.011	17.129	0.002	0.002	0.000	0.000	0.000	0.000
68	A	311	LEU	0	0.001	0.009	18.859	0.006	0.006	0.000	0.000	0.000	0.000
69	A	312	ARG	1	0.868	0.946	21.885	0.238	0.238	0.000	0.000	0.000	0.000
70	A	313	ASN	0	-0.042	-0.035	20.317	0.015	0.015	0.000	0.000	0.000	0.000
71	A	314	LEU	0	0.010	0.011	18.651	0.012	0.012	0.000	0.000	0.000	0.000
72	A	315	VAL	0	-0.016	-0.011	21.131	0.021	0.021	0.000	0.000	0.000	0.000
73	A	316	PHE	0	-0.044	-0.013	24.763	0.019	0.019	0.000	0.000	0.000	0.000
74	A	317	ARG	1	0.924	0.968	25.861	0.172	0.172	0.000	0.000	0.000	0.000
75	A	318	SER	0	0.123	0.048	25.399	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	319	THR	0	0.011	0.001	27.530	0.000	0.000	0.000	0.000	0.000	0.000
77	A	320	THR	0	0.041	0.017	25.952	0.005	0.005	0.000	0.000	0.000	0.000
78	A	321	ASN	0	0.102	0.041	22.122	0.011	0.011	0.000	0.000	0.000	0.000
79	A	322	LYS	1	0.849	0.978	25.256	0.139	0.139	0.000	0.000	0.000	0.000
80	A	323	LEU	0	-0.008	-0.003	28.323	0.006	0.006	0.000	0.000	0.000	0.000
81	A	324	GLU	-1	-0.852	-0.922	24.369	-0.064	-0.064	0.000	0.000	0.000	0.000
82	A	325	THR	0	0.015	-0.022	25.496	0.000	0.000	0.000	0.000	0.000	0.000
83	A	326	ARG	1	0.757	0.861	26.800	0.074	0.074	0.000	0.000	0.000	0.000
84	A	327	ARG	1	0.934	0.975	28.677	0.060	0.060	0.000	0.000	0.000	0.000
85	A	328	GLN	0	-0.005	-0.024	24.394	0.013	0.013	0.000	0.000	0.000	0.000
86	A	329	ASN	0	-0.061	-0.023	27.474	0.004	0.004	0.000	0.000	0.000	0.000
87	A	330	GLY	0	0.098	0.050	27.953	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	331	ILE	0	-0.038	-0.017	28.630	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	332	ARG	1	0.886	0.934	30.691	0.049	0.049	0.000	0.000	0.000	0.000
90	A	333	GLU	-1	-0.729	-0.851	27.639	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	334	ALA	0	-0.005	-0.005	28.414	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	335	VAL	0	0.027	0.008	29.338	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	336	SER	0	-0.108	-0.047	30.483	0.005	0.005	0.000	0.000	0.000	0.000
94	A	337	LEU	0	0.019	0.009	25.620	0.003	0.003	0.000	0.000	0.000	0.000
95	A	338	LEU	0	-0.006	0.007	30.321	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	339	ARG	1	0.854	0.924	32.624	0.068	0.068	0.000	0.000	0.000	0.000
97	A	340	ARG	1	0.940	0.973	32.556	0.061	0.061	0.000	0.000	0.000	0.000
98	A	341	THR	0	0.040	0.018	29.454	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	342	GLY	0	0.047	0.029	31.169	0.005	0.005	0.000	0.000	0.000	0.000
100	A	343	ASN	0	-0.005	0.011	25.250	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	344	ALA	0	0.078	0.021	29.490	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	345	GLU	-1	-0.817	-0.899	24.059	-0.239	-0.239	0.000	0.000	0.000	0.000
103	A	346	ILE	0	-0.010	0.001	23.990	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	347	GLN	0	-0.004	-0.017	26.690	0.005	0.005	0.000	0.000	0.000	0.000
105	A	348	LYS	1	0.850	0.932	28.070	0.186	0.186	0.000	0.000	0.000	0.000
106	A	349	GLN	0	0.011	0.000	23.373	0.003	0.003	0.000	0.000	0.000	0.000
107	A	350	LEU	0	0.021	0.018	26.510	0.002	0.002	0.000	0.000	0.000	0.000
108	A	351	THR	0	-0.024	-0.013	28.260	0.008	0.008	0.000	0.000	0.000	0.000
109	A	352	GLY	0	0.024	0.010	28.990	0.006	0.006	0.000	0.000	0.000	0.000
110	A	353	LEU	0	-0.061	-0.025	25.316	0.002	0.002	0.000	0.000	0.000	0.000
111	A	354	LEU	0	0.017	-0.006	28.202	0.006	0.006	0.000	0.000	0.000	0.000
112	A	355	TRP	0	-0.023	0.018	31.661	0.005	0.005	0.000	0.000	0.000	0.000
113	A	356	ASN	0	0.036	0.028	26.951	0.014	0.014	0.000	0.000	0.000	0.000
114	A	357	LEU	0	-0.005	-0.006	29.342	0.006	0.006	0.000	0.000	0.000	0.000
115	A	358	SER	0	0.012	-0.008	31.833	0.008	0.008	0.000	0.000	0.000	0.000
116	A	359	SER	0	-0.005	0.002	33.141	0.005	0.005	0.000	0.000	0.000	0.000
117	A	360	THR	0	-0.060	-0.033	32.779	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	361	ASP	-1	-0.893	-0.963	34.896	-0.069	-0.069	0.000	0.000	0.000	0.000
119	A	362	GLU	-1	-0.739	-0.818	35.961	-0.064	-0.064	0.000	0.000	0.000	0.000
120	A	363	LEU	0	-0.008	-0.006	32.173	0.003	0.003	0.000	0.000	0.000	0.000
121	A	364	LYS	1	0.874	0.918	36.867	0.076	0.076	0.000	0.000	0.000	0.000
122	A	365	GLU	-1	-0.868	-0.938	38.723	-0.057	-0.057	0.000	0.000	0.000	0.000
123	A	366	GLU	-1	-0.903	-0.949	35.766	-0.054	-0.054	0.000	0.000	0.000	0.000
124	A	367	LEU	0	-0.053	-0.029	33.797	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	368	ILE	0	-0.028	-0.008	37.820	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	369	ALA	0	-0.008	0.014	40.749	0.002	0.002	0.000	0.000	0.000	0.000
127	A	370	ASP	-1	-0.836	-0.926	36.995	-0.058	-0.058	0.000	0.000	0.000	0.000
128	A	371	ALA	0	-0.032	-0.027	35.849	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	372	LEU	0	-0.043	-0.030	37.415	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	373	PRO	0	0.064	0.039	40.474	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	374	VAL	0	0.022	0.015	35.501	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	375	LEU	0	-0.041	-0.018	34.944	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	376	ALA	0	-0.002	-0.006	38.719	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	377	ASP	-1	-0.832	-0.889	41.394	-0.061	-0.061	0.000	0.000	0.000	0.000
135	A	378	ARG	1	0.809	0.896	34.919	0.088	0.088	0.000	0.000	0.000	0.000
136	A	379	VAL	0	-0.062	-0.025	35.808	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	380	ILE	0	0.000	-0.017	39.029	0.001	0.001	0.000	0.000	0.000	0.000
138	A	381	ILE	0	0.040	0.027	41.919	0.000	0.000	0.000	0.000	0.000	0.000
139	A	382	PRO	0	-0.044	-0.026	42.099	0.001	0.001	0.000	0.000	0.000	0.000
140	A	383	PHE	0	-0.039	-0.009	39.819	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	384	SER	0	-0.085	-0.039	43.159	0.001	0.001	0.000	0.000	0.000	0.000
142	A	385	GLY	0	0.021	0.018	46.493	0.002	0.002	0.000	0.000	0.000	0.000
143	A	386	TRP	0	-0.010	-0.009	48.187	0.003	0.003	0.000	0.000	0.000	0.000
144	A	387	CYS	0	-0.013	0.005	49.173	0.002	0.002	0.000	0.000	0.000	0.000
145	A	397	VAL	0	-0.010	-0.017	38.407	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	398	VAL	0	0.005	0.018	36.817	0.000	0.000	0.000	0.000	0.000	0.000
147	A	399	ASP	-1	-0.784	-0.893	33.038	-0.151	-0.151	0.000	0.000	0.000	0.000
148	A	400	PRO	0	0.068	0.010	35.840	0.000	0.000	0.000	0.000	0.000	0.000
149	A	401	GLU	-1	-0.820	-0.899	31.233	-0.161	-0.161	0.000	0.000	0.000	0.000
150	A	402	VAL	0	-0.045	-0.021	32.075	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	403	PHE	0	0.089	0.041	34.157	0.002	0.002	0.000	0.000	0.000	0.000
152	A	404	PHE	0	-0.007	0.011	34.099	0.004	0.004	0.000	0.000	0.000	0.000
153	A	405	ASN	0	-0.001	-0.029	31.421	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	406	ALA	0	0.037	0.036	34.463	0.003	0.003	0.000	0.000	0.000	0.000
155	A	407	THR	0	-0.012	-0.028	36.807	0.004	0.004	0.000	0.000	0.000	0.000
156	A	408	GLY	0	0.009	0.008	36.822	0.004	0.004	0.000	0.000	0.000	0.000
157	A	409	CYS	0	-0.039	-0.024	35.389	0.005	0.005	0.000	0.000	0.000	0.000
158	A	410	LEU	0	0.047	0.008	37.145	0.005	0.005	0.000	0.000	0.000	0.000
159	A	411	ARG	1	0.825	0.904	40.042	0.108	0.108	0.000	0.000	0.000	0.000
160	A	412	ASN	0	-0.042	-0.018	36.377	0.005	0.005	0.000	0.000	0.000	0.000
161	A	413	LEU	0	0.018	0.003	38.290	0.004	0.004	0.000	0.000	0.000	0.000
162	A	414	SER	0	-0.101	-0.053	41.784	0.004	0.004	0.000	0.000	0.000	0.000
163	A	415	SER	0	-0.015	-0.017	43.046	0.002	0.002	0.000	0.000	0.000	0.000
164	A	416	ALA	0	0.001	0.017	43.868	0.002	0.002	0.000	0.000	0.000	0.000
165	A	417	ASP	-1	-0.829	-0.933	45.785	-0.049	-0.049	0.000	0.000	0.000	0.000
166	A	418	ALA	0	0.057	0.040	46.085	0.001	0.001	0.000	0.000	0.000	0.000
167	A	419	GLY	0	0.069	0.031	45.081	0.000	0.000	0.000	0.000	0.000	0.000
168	A	420	ARG	1	0.799	0.879	45.912	0.051	0.051	0.000	0.000	0.000	0.000
169	A	421	GLN	0	-0.022	-0.021	48.881	0.001	0.001	0.000	0.000	0.000	0.000
170	A	422	THR	0	-0.020	-0.001	46.190	0.003	0.003	0.000	0.000	0.000	0.000
171	A	423	MET	0	-0.029	-0.013	43.537	0.000	0.000	0.000	0.000	0.000	0.000
172	A	424	ARG	1	0.759	0.878	48.397	0.049	0.049	0.000	0.000	0.000	0.000
173	A	425	ASN	0	-0.016	0.001	51.181	0.003	0.003	0.000	0.000	0.000	0.000
174	A	426	TYR	0	-0.059	-0.034	44.604	0.002	0.002	0.000	0.000	0.000	0.000
175	A	427	SER	0	0.009	-0.023	49.639	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	428	GLY	0	0.027	0.015	49.776	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	429	LEU	0	0.022	0.034	44.637	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	430	ILE	0	0.012	0.006	48.248	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	431	ASP	-1	-0.726	-0.838	50.487	-0.050	-0.050	0.000	0.000	0.000	0.000
180	A	432	SER	0	0.045	0.010	46.975	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	433	LEU	0	-0.077	-0.050	44.311	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	434	MET	0	-0.018	-0.003	47.799	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	435	ALA	0	0.074	0.057	50.009	0.000	0.000	0.000	0.000	0.000	0.000
184	A	436	TYR	0	0.029	-0.016	43.313	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	437	VAL	0	-0.013	0.001	48.165	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	438	GLN	0	0.005	-0.015	49.629	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	439	ASN	0	-0.024	-0.021	48.717	0.003	0.003	0.000	0.000	0.000	0.000
188	A	440	CYS	0	-0.058	-0.034	46.039	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	441	VAL	0	-0.018	-0.011	49.427	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	442	ALA	0	0.019	0.018	52.647	0.001	0.001	0.000	0.000	0.000	0.000
191	A	443	ALA	0	-0.042	-0.020	49.624	0.000	0.000	0.000	0.000	0.000	0.000
192	A	444	SER	0	-0.047	-0.010	51.246	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	445	ARG	1	0.821	0.892	42.353	0.095	0.095	0.000	0.000	0.000	0.000
194	A	446	CYS	0	0.019	-0.001	47.679	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	447	ASP	-1	-0.774	-0.859	45.353	-0.085	-0.085	0.000	0.000	0.000	0.000
196	A	448	ASP	-1	-0.802	-0.875	43.270	-0.105	-0.105	0.000	0.000	0.000	0.000
197	A	449	LYS	1	0.798	0.907	34.294	0.149	0.149	0.000	0.000	0.000	0.000
198	A	450	SER	0	0.015	-0.009	39.741	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	451	VAL	0	0.040	0.037	41.540	0.003	0.003	0.000	0.000	0.000	0.000
200	A	452	GLU	-1	-0.759	-0.849	41.913	-0.104	-0.104	0.000	0.000	0.000	0.000
201	A	453	ASN	0	0.034	0.021	38.115	0.003	0.003	0.000	0.000	0.000	0.000
202	A	454	CYS	0	-0.017	0.000	42.559	0.004	0.004	0.000	0.000	0.000	0.000
203	A	455	MET	0	-0.023	-0.004	45.249	0.005	0.005	0.000	0.000	0.000	0.000
204	A	456	CYS	0	-0.019	-0.017	44.374	0.003	0.003	0.000	0.000	0.000	0.000
205	A	457	VAL	0	-0.011	0.013	43.808	0.003	0.003	0.000	0.000	0.000	0.000
206	A	458	LEU	0	0.026	0.010	46.424	0.004	0.004	0.000	0.000	0.000	0.000
207	A	459	HIS	0	0.004	0.026	49.059	0.005	0.005	0.000	0.000	0.000	0.000
208	A	460	ASN	0	0.002	-0.012	45.168	0.005	0.005	0.000	0.000	0.000	0.000
209	A	461	LEU	0	-0.057	-0.027	48.075	0.003	0.003	0.000	0.000	0.000	0.000
210	A	462	SER	0	-0.006	-0.002	51.198	0.004	0.004	0.000	0.000	0.000	0.000
211	A	463	TYR	0	0.002	-0.003	52.082	0.003	0.003	0.000	0.000	0.000	0.000
212	A	464	ARG	1	0.870	0.914	54.296	0.042	0.042	0.000	0.000	0.000	0.000
213	A	465	LEU	0	0.049	0.026	56.398	0.001	0.001	0.000	0.000	0.000	0.000
214	A	466	ASP	-1	-0.749	-0.885	58.455	-0.034	-0.034	0.000	0.000	0.000	0.000
215	A	467	ALA	0	-0.061	-0.021	59.467	0.002	0.002	0.000	0.000	0.000	0.000
216	A	468	GLU	-1	-0.785	-0.858	54.797	-0.044	-0.044	0.000	0.000	0.000	0.000
217	A	469	VAL	0	0.004	0.008	57.079	0.001	0.001	0.000	0.000	0.000	0.000
218	A	470	PRO	0	-0.003	0.005	59.697	0.000	0.000	0.000	0.000	0.000	0.000
219	A	471	THR	0	-0.011	-0.012	63.044	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	472	ARG	1	0.847	0.907	65.415	0.033	0.033	0.000	0.000	0.000	0.000
221	A	473	TYR	0	0.028	0.015	65.668	0.001	0.001	0.000	0.000	0.000	0.000
222	A	474	ARG	1	0.951	0.974	61.725	0.034	0.034	0.000	0.000	0.000	0.000
223	A	475	GLN	0	0.010	0.012	68.584	0.000	0.000	0.000	0.000	0.000	0.000
224	A	476	LEU	0	-0.063	-0.051	71.321	0.001	0.001	0.000	0.000	0.000	0.000
225	A	477	GLU	-1	-0.903	-0.949	70.486	-0.028	-0.028	0.000	0.000	0.000	0.000
226	A	478	TYR	0	-0.045	-0.016	67.993	0.000	0.000	0.000	0.000	0.000	0.000
227	A	479	ASN	0	-0.073	-0.035	74.196	0.001	0.001	0.000	0.000	0.000	0.000
228	A	480	ALA	0	0.009	0.019	76.308	0.000	0.000	0.000	0.000	0.000	0.000
229	A	509	LEU	0	-0.007	-0.018	73.079	0.000	0.000	0.000	0.000	0.000	0.000
230	A	510	PRO	0	-0.055	-0.037	69.888	0.000	0.000	0.000	0.000	0.000	0.000
231	A	511	GLU	-1	-0.709	-0.817	69.577	-0.031	-0.031	0.000	0.000	0.000	0.000
232	A	512	GLU	-1	-0.843	-0.919	64.869	-0.040	-0.040	0.000	0.000	0.000	0.000
233	A	513	GLU	-1	-0.898	-0.961	62.215	-0.037	-0.037	0.000	0.000	0.000	0.000
234	A	514	THR	0	-0.004	0.002	65.499	0.000	0.000	0.000	0.000	0.000	0.000
235	A	515	ASN	0	-0.040	-0.027	62.395	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	516	PRO	0	-0.002	0.030	59.244	0.000	0.000	0.000	0.000	0.000	0.000
237	A	517	LYS	1	0.901	0.945	53.812	0.044	0.044	0.000	0.000	0.000	0.000
238	A	518	GLY	0	0.016	0.002	53.956	0.000	0.000	0.000	0.000	0.000	0.000
239	A	519	SER	0	-0.041	-0.068	54.744	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	520	GLY	0	-0.050	-0.019	55.823	0.000	0.000	0.000	0.000	0.000	0.000
241	A	521	TRP	0	0.003	-0.007	55.263	0.000	0.000	0.000	0.000	0.000	0.000
242	A	522	LEU	0	-0.056	-0.030	52.689	0.000	0.000	0.000	0.000	0.000	0.000
243	A	523	TYR	0	0.000	-0.008	56.681	0.000	0.000	0.000	0.000	0.000	0.000
244	A	524	HIS	0	0.064	0.040	59.727	0.000	0.000	0.000	0.000	0.000	0.000
245	A	525	SER	0	-0.054	-0.058	60.598	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	526	ASP	-1	-0.805	-0.887	59.371	-0.048	-0.048	0.000	0.000	0.000	0.000
247	A	527	ALA	0	0.043	0.030	56.170	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	528	ILE	0	0.023	0.019	57.137	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	529	ARG	1	0.792	0.874	59.054	0.044	0.044	0.000	0.000	0.000	0.000
250	A	530	THR	0	0.009	-0.005	53.794	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	531	TYR	0	0.013	-0.021	53.746	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	532	LEU	0	-0.013	-0.011	55.593	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	533	ASN	0	-0.068	-0.034	56.111	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	534	LEU	0	-0.004	0.002	50.249	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	535	MET	0	-0.069	-0.012	53.512	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	536	GLY	0	0.003	0.003	55.260	0.000	0.000	0.000	0.000	0.000	0.000
257	A	537	LYS	1	0.958	0.967	53.574	0.065	0.065	0.000	0.000	0.000	0.000
258	A	538	SER	0	-0.059	-0.046	48.696	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	539	LYS	1	0.838	0.893	47.834	0.078	0.078	0.000	0.000	0.000	0.000
260	A	540	LYS	1	0.888	0.957	40.903	0.106	0.106	0.000	0.000	0.000	0.000
261	A	541	ASP	-1	-0.752	-0.873	46.990	-0.077	-0.077	0.000	0.000	0.000	0.000
262	A	542	ALA	0	-0.011	0.003	44.166	0.003	0.003	0.000	0.000	0.000	0.000
263	A	543	THR	0	0.022	-0.006	46.210	0.001	0.001	0.000	0.000	0.000	0.000
264	A	544	LEU	0	-0.005	0.014	48.109	0.004	0.004	0.000	0.000	0.000	0.000
265	A	545	GLU	-1	-0.888	-0.958	48.786	-0.068	-0.068	0.000	0.000	0.000	0.000
266	A	546	ALA	0	-0.002	0.016	48.354	0.003	0.003	0.000	0.000	0.000	0.000
267	A	547	CYS	0	-0.070	-0.024	50.462	0.003	0.003	0.000	0.000	0.000	0.000
268	A	548	ALA	0	-0.006	-0.019	53.457	0.003	0.003	0.000	0.000	0.000	0.000
269	A	549	GLY	0	0.043	0.015	52.822	0.003	0.003	0.000	0.000	0.000	0.000
270	A	550	ALA	0	0.029	-0.007	53.231	0.002	0.002	0.000	0.000	0.000	0.000
271	A	551	LEU	0	-0.027	-0.006	54.781	0.003	0.003	0.000	0.000	0.000	0.000
272	A	552	GLN	0	0.028	0.006	54.157	0.002	0.002	0.000	0.000	0.000	0.000
273	A	553	ASN	0	-0.069	-0.031	52.845	0.003	0.003	0.000	0.000	0.000	0.000
274	A	554	LEU	0	0.001	0.009	57.379	0.002	0.002	0.000	0.000	0.000	0.000
275	A	555	THR	0	-0.050	-0.007	59.834	0.003	0.003	0.000	0.000	0.000	0.000
276	A	556	ALA	0	0.048	0.014	59.692	0.001	0.001	0.000	0.000	0.000	0.000
277	A	557	SER	0	-0.097	-0.090	61.802	0.001	0.001	0.000	0.000	0.000	0.000
278	A	558	LYS	1	0.897	0.958	62.567	0.039	0.039	0.000	0.000	0.000	0.000
279	A	559	GLY	0	0.066	0.061	66.804	0.001	0.001	0.000	0.000	0.000	0.000
280	A	560	LEU	0	0.042	0.026	68.577	0.000	0.000	0.000	0.000	0.000	0.000
281	A	561	MET	0	-0.013	-0.003	62.331	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	562	SER	0	0.012	0.022	65.121	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	563	SER	0	0.074	0.047	66.087	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	564	GLY	0	-0.007	0.004	68.745	0.000	0.000	0.000	0.000	0.000	0.000
285	A	565	MET	0	0.018	0.010	62.650	0.000	0.000	0.000	0.000	0.000	0.000
286	A	566	SER	0	-0.034	-0.038	65.297	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	567	GLN	0	0.001	-0.006	66.702	0.000	0.000	0.000	0.000	0.000	0.000
288	A	568	LEU	0	0.020	0.009	64.939	0.000	0.000	0.000	0.000	0.000	0.000
289	A	569	ILE	0	-0.003	0.011	62.026	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	570	GLY	0	-0.025	-0.015	64.974	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	571	LEU	0	-0.048	-0.032	67.670	0.001	0.001	0.000	0.000	0.000	0.000
292	A	572	LYS	1	0.832	0.915	66.043	0.040	0.040	0.000	0.000	0.000	0.000
293	A	573	GLU	-1	-0.790	-0.877	63.319	-0.043	-0.043	0.000	0.000	0.000	0.000
294	A	574	LYS	1	0.909	0.964	65.147	0.037	0.037	0.000	0.000	0.000	0.000
295	A	575	GLY	0	0.067	0.020	63.524	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	576	LEU	0	-0.002	-0.005	63.358	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	577	PRO	0	-0.021	-0.004	64.304	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	578	GLN	0	0.001	-0.004	59.169	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	579	ILE	0	0.059	0.025	59.401	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	580	ALA	0	-0.013	-0.006	60.471	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	581	ARG	1	0.914	0.967	57.608	0.057	0.057	0.000	0.000	0.000	0.000
302	A	582	LEU	0	-0.024	-0.022	54.927	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	583	LEU	0	-0.042	-0.021	57.244	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	584	GLN	0	-0.050	-0.029	59.121	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	585	SER	0	-0.026	0.001	52.736	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	586	GLY	0	-0.003	0.017	53.117	0.002	0.002	0.000	0.000	0.000	0.000
307	A	587	ASN	0	-0.014	-0.032	47.725	0.000	0.000	0.000	0.000	0.000	0.000
308	A	588	SER	0	0.005	-0.001	51.103	0.003	0.003	0.000	0.000	0.000	0.000
309	A	589	ASP	-1	-0.795	-0.905	49.163	-0.070	-0.070	0.000	0.000	0.000	0.000
310	A	590	VAL	0	-0.046	-0.016	50.584	0.002	0.002	0.000	0.000	0.000	0.000
311	A	591	VAL	0	-0.024	-0.015	53.008	0.002	0.002	0.000	0.000	0.000	0.000
312	A	592	ARG	1	0.865	0.947	52.036	0.062	0.062	0.000	0.000	0.000	0.000
313	A	593	SER	0	0.043	0.017	52.808	0.003	0.003	0.000	0.000	0.000	0.000
314	A	594	GLY	0	0.042	0.036	55.865	0.002	0.002	0.000	0.000	0.000	0.000
315	A	595	ALA	0	0.047	0.032	58.740	0.002	0.002	0.000	0.000	0.000	0.000
316	A	596	SER	0	-0.031	0.000	57.992	0.002	0.002	0.000	0.000	0.000	0.000
317	A	597	LEU	0	-0.039	-0.026	58.938	0.002	0.002	0.000	0.000	0.000	0.000
318	A	598	LEU	0	-0.031	-0.041	60.942	0.002	0.002	0.000	0.000	0.000	0.000
319	A	599	SER	0	0.000	0.003	62.859	0.002	0.002	0.000	0.000	0.000	0.000
320	A	600	ASN	0	0.027	0.035	61.174	0.003	0.003	0.000	0.000	0.000	0.000
321	A	601	MET	0	-0.008	0.012	63.904	0.001	0.001	0.000	0.000	0.000	0.000
322	A	602	SER	0	-0.043	-0.049	66.987	0.002	0.002	0.000	0.000	0.000	0.000
323	A	603	ARG	1	0.840	0.917	64.858	0.038	0.038	0.000	0.000	0.000	0.000
324	A	604	HIS	0	0.009	0.002	67.242	0.002	0.002	0.000	0.000	0.000	0.000
325	A	605	PRO	0	0.074	0.025	72.331	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	606	LEU	0	-0.029	-0.009	73.869	0.000	0.000	0.000	0.000	0.000	0.000
327	A	607	LEU	0	-0.012	-0.011	68.504	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	608	HIS	0	0.023	0.008	72.557	0.000	0.000	0.000	0.000	0.000	0.000
329	A	609	ARG	1	0.858	0.934	74.736	0.030	0.030	0.000	0.000	0.000	0.000
330	A	610	VAL	0	0.008	0.008	71.321	0.000	0.000	0.000	0.000	0.000	0.000
331	A	611	MET	0	0.007	0.002	67.377	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	612	GLY	0	0.021	0.017	71.408	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	613	ASN	0	-0.038	-0.031	74.158	0.000	0.000	0.000	0.000	0.000	0.000
334	A	614	GLN	0	-0.012	-0.021	69.137	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	615	VAL	0	0.003	0.026	66.551	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	616	PHE	0	0.038	0.021	68.560	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	617	PRO	0	-0.007	0.018	70.040	0.000	0.000	0.000	0.000	0.000	0.000
338	A	618	GLU	-1	-0.801	-0.902	63.994	-0.047	-0.047	0.000	0.000	0.000	0.000
339	A	619	VAL	0	0.007	0.003	65.296	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	620	THR	0	0.003	-0.012	66.625	0.000	0.000	0.000	0.000	0.000	0.000
341	A	621	ARG	1	0.945	0.963	64.463	0.045	0.045	0.000	0.000	0.000	0.000
342	A	622	LEU	0	-0.045	-0.019	60.213	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	623	LEU	0	-0.021	-0.011	64.341	0.000	0.000	0.000	0.000	0.000	0.000
344	A	624	THR	0	-0.057	-0.013	66.452	0.001	0.001	0.000	0.000	0.000	0.000
345	A	625	SER	0	-0.058	-0.024	62.714	0.000	0.000	0.000	0.000	0.000	0.000
346	A	626	HIS	0	0.019	0.023	57.607	0.000	0.000	0.000	0.000	0.000	0.000
347	A	627	THR	0	0.070	0.031	61.054	0.001	0.001	0.000	0.000	0.000	0.000
348	A	628	GLY	0	0.025	0.025	60.032	0.001	0.001	0.000	0.000	0.000	0.000
349	A	629	ASN	0	-0.046	-0.021	56.337	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	630	THR	0	-0.012	-0.009	52.538	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	631	SER	0	0.060	0.021	51.926	0.002	0.002	0.000	0.000	0.000	0.000
352	A	632	ASN	0	0.000	-0.017	50.779	0.003	0.003	0.000	0.000	0.000	0.000
353	A	633	SER	0	-0.014	-0.013	54.743	0.003	0.003	0.000	0.000	0.000	0.000
354	A	634	GLU	-1	-0.783	-0.908	57.635	-0.042	-0.042	0.000	0.000	0.000	0.000
355	A	635	ASP	-1	-0.845	-0.924	56.630	-0.047	-0.047	0.000	0.000	0.000	0.000
356	A	636	ILE	0	-0.045	-0.020	56.174	0.001	0.001	0.000	0.000	0.000	0.000
357	A	637	LEU	0	0.018	0.023	59.964	0.001	0.001	0.000	0.000	0.000	0.000
358	A	638	SER	0	0.025	0.009	61.970	0.002	0.002	0.000	0.000	0.000	0.000
359	A	639	SER	0	-0.045	-0.019	61.652	0.001	0.001	0.000	0.000	0.000	0.000
360	A	640	ALA	0	-0.021	0.001	63.681	0.001	0.001	0.000	0.000	0.000	0.000
361	A	641	CYS	0	-0.017	-0.005	65.504	0.001	0.001	0.000	0.000	0.000	0.000
362	A	642	TYR	0	0.025	0.010	66.352	0.001	0.001	0.000	0.000	0.000	0.000
363	A	643	THR	0	-0.011	-0.034	66.040	0.001	0.001	0.000	0.000	0.000	0.000
364	A	644	VAL	0	0.014	0.010	68.732	0.001	0.001	0.000	0.000	0.000	0.000
365	A	645	ARG	1	0.821	0.904	71.409	0.032	0.032	0.000	0.000	0.000	0.000
366	A	646	ASN	0	-0.032	-0.036	69.665	0.002	0.002	0.000	0.000	0.000	0.000
367	A	647	LEU	0	0.004	0.004	71.277	0.001	0.001	0.000	0.000	0.000	0.000
368	A	648	MET	0	-0.032	-0.007	74.439	0.001	0.001	0.000	0.000	0.000	0.000
369	A	649	ALA	0	-0.010	0.012	76.970	0.001	0.001	0.000	0.000	0.000	0.000
370	A	650	SER	0	-0.038	-0.021	77.662	0.001	0.001	0.000	0.000	0.000	0.000
371	A	651	GLN	0	-0.026	-0.024	77.431	0.001	0.001	0.000	0.000	0.000	0.000
372	A	652	PRO	0	0.113	0.064	80.165	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	653	GLN	0	0.000	0.005	80.803	0.000	0.000	0.000	0.000	0.000	0.000
374	A	654	LEU	0	0.026	0.003	75.936	0.000	0.000	0.000	0.000	0.000	0.000
375	A	655	ALA	0	0.004	0.014	77.317	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	656	LYS	1	0.790	0.871	78.393	0.025	0.025	0.000	0.000	0.000	0.000
377	A	657	GLN	0	-0.029	0.001	78.325	0.001	0.001	0.000	0.000	0.000	0.000
378	A	658	TYR	0	0.006	-0.006	73.562	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	659	PHE	0	0.021	-0.010	74.097	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	660	SER	0	0.026	0.022	72.558	0.001	0.001	0.000	0.000	0.000	0.000
381	A	661	SER	0	0.086	0.029	74.996	0.000	0.000	0.000	0.000	0.000	0.000
382	A	662	SER	0	0.036	0.027	71.362	0.000	0.000	0.000	0.000	0.000	0.000
383	A	663	MET	0	-0.008	0.009	70.764	0.000	0.000	0.000	0.000	0.000	0.000
384	A	664	LEU	0	-0.049	-0.035	71.882	0.000	0.000	0.000	0.000	0.000	0.000
385	A	665	ASN	0	-0.014	-0.013	73.155	0.000	0.000	0.000	0.000	0.000	0.000
386	A	666	ASN	0	-0.077	-0.055	67.751	0.001	0.001	0.000	0.000	0.000	0.000
387	A	667	ILE	0	0.025	0.036	68.873	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	668	ILE	0	0.032	0.012	70.893	0.000	0.000	0.000	0.000	0.000	0.000
389	A	669	ASN	0	-0.007	-0.018	69.250	0.001	0.001	0.000	0.000	0.000	0.000
390	A	670	LEU	0	0.027	0.028	64.492	0.000	0.000	0.000	0.000	0.000	0.000
391	A	671	CYS	0	-0.052	-0.007	67.917	0.000	0.000	0.000	0.000	0.000	0.000
392	A	672	ARG	1	0.887	0.943	70.329	0.030	0.030	0.000	0.000	0.000	0.000
393	A	673	SER	0	0.012	-0.005	64.019	0.000	0.000	0.000	0.000	0.000	0.000
394	A	674	SER	0	0.032	0.015	64.769	0.000	0.000	0.000	0.000	0.000	0.000
395	A	675	ALA	0	-0.075	-0.023	60.513	0.000	0.000	0.000	0.000	0.000	0.000
396	A	676	SER	0	0.020	0.004	60.324	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	677	PRO	0	0.008	0.010	61.184	0.001	0.001	0.000	0.000	0.000	0.000
398	A	678	LYS	1	0.854	0.921	57.791	0.047	0.047	0.000	0.000	0.000	0.000
399	A	679	ALA	0	0.010	0.005	62.547	0.001	0.001	0.000	0.000	0.000	0.000
400	A	680	ALA	0	0.031	0.020	64.184	0.001	0.001	0.000	0.000	0.000	0.000
401	A	681	GLU	-1	-0.845	-0.901	66.875	-0.030	-0.030	0.000	0.000	0.000	0.000
402	A	682	ALA	0	0.023	0.003	66.614	0.001	0.001	0.000	0.000	0.000	0.000
403	A	683	ALA	0	0.038	0.013	68.087	0.000	0.000	0.000	0.000	0.000	0.000
404	A	684	ARG	1	0.885	0.902	69.627	0.031	0.031	0.000	0.000	0.000	0.000
405	A	685	LEU	0	-0.058	-0.016	69.996	0.001	0.001	0.000	0.000	0.000	0.000
406	A	686	LEU	0	-0.066	-0.035	70.707	0.001	0.001	0.000	0.000	0.000	0.000
407	A	687	LEU	0	-0.009	-0.001	73.397	0.000	0.000	0.000	0.000	0.000	0.000
408	A	688	SER	0	0.048	0.017	76.134	0.001	0.001	0.000	0.000	0.000	0.000
409	A	689	ASP	-1	-0.910	-0.915	75.920	-0.027	-0.027	0.000	0.000	0.000	0.000
410	A	690	MET	0	-0.006	-0.017	76.277	0.000	0.000	0.000	0.000	0.000	0.000
411	A	691	TRP	0	-0.033	-0.021	79.245	0.001	0.001	0.000	0.000	0.000	0.000
412	A	692	SER	0	-0.029	0.002	80.147	0.001	0.001	0.000	0.000	0.000	0.000
413	A	693	SER	0	0.018	0.003	83.166	0.000	0.000	0.000	0.000	0.000	0.000
414	A	694	LYS	1	1.009	0.989	85.243	0.021	0.021	0.000	0.000	0.000	0.000
415	A	695	GLU	-1	-0.935	-0.957	85.676	-0.024	-0.024	0.000	0.000	0.000	0.000
416	A	696	LEU	0	-0.086	-0.038	80.212	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	697	GLN	0	0.078	0.040	83.503	0.001	0.001	0.000	0.000	0.000	0.000
418	A	698	GLY	0	-0.050	-0.025	83.704	0.000	0.000	0.000	0.000	0.000	0.000
419	A	699	VAL	0	-0.007	0.005	80.350	0.000	0.000	0.000	0.000	0.000	0.000
420	A	700	LEU	0	0.001	0.017	78.223	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:244:GLY)