FMO DATABASE

FMODB ID: MV8NZ

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6972343.381644
FMO2-HF: Nuclear repulsion	6806967.456783
FMO2-HF: Total energy	-165375.924861
FMO2-MP2: Total energy	-165848.739858

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.
-0.144	2.514	2.42	-2.455	-2.621	-0.004

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 : 0.086 / q_NPA : 0.035

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	0.010	0.001	3.780	1.410	3.250	-0.005	-0.967	-0.867	0.001
4	A	247	ILE	0	0.063	0.033	5.743	0.332	0.332	0.000	0.000	0.000	0.000
5	A	248	PRO	0	0.026	0.005	7.693	0.122	0.122	0.000	0.000	0.000	0.000
6	A	249	LYN	0	0.005	0.028	2.232	-2.294	-1.699	2.424	-1.397	-1.621	-0.005
7	A	250	ALA	0	-0.008	0.007	7.247	0.239	0.239	0.000	0.000	0.000	0.000
8	A	251	VAL	0	0.028	-0.009	8.288	0.217	0.217	0.000	0.000	0.000	0.000
9	A	252	GLN	0	-0.027	-0.016	9.692	0.211	0.211	0.000	0.000	0.000	0.000
10	A	253	TYR	0	-0.013	-0.013	3.840	-0.680	-0.457	0.001	-0.091	-0.133	0.000
11	A	254	LEU	0	-0.026	0.001	9.953	0.078	0.078	0.000	0.000	0.000	0.000
12	A	255	SER	0	-0.018	-0.017	13.289	0.059	0.059	0.000	0.000	0.000	0.000
13	A	256	SER	0	-0.033	0.000	11.829	0.046	0.046	0.000	0.000	0.000	0.000
14	A	257	GLN	0	0.016	-0.008	14.174	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	258	ASP	-1	-0.833	-0.914	13.250	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	259	GLU	-1	-0.750	-0.874	13.728	-0.177	-0.177	0.000	0.000	0.000	0.000
17	A	260	LYS	1	0.905	0.971	10.627	0.008	0.008	0.000	0.000	0.000	0.000
18	A	261	TYR	0	-0.010	-0.026	6.860	-0.106	-0.106	0.000	0.000	0.000	0.000
19	A	262	GLN	0	-0.005	0.002	10.589	-0.136	-0.136	0.000	0.000	0.000	0.000
20	A	263	ALA	0	0.009	0.005	13.300	-0.057	-0.057	0.000	0.000	0.000	0.000
21	A	264	ILE	0	-0.030	-0.009	7.381	-0.069	-0.069	0.000	0.000	0.000	0.000
22	A	265	GLY	0	0.021	0.010	9.365	-0.173	-0.173	0.000	0.000	0.000	0.000
23	A	266	ALA	0	0.039	0.014	10.282	-0.061	-0.061	0.000	0.000	0.000	0.000
24	A	267	TYR	0	0.018	-0.004	13.036	0.010	0.010	0.000	0.000	0.000	0.000
25	A	268	TYR	0	0.005	0.007	8.111	-0.096	-0.096	0.000	0.000	0.000	0.000
26	A	269	ILE	0	0.000	0.001	11.230	0.010	0.010	0.000	0.000	0.000	0.000
27	A	270	GLN	0	0.006	0.007	13.234	0.115	0.115	0.000	0.000	0.000	0.000
28	A	271	HIS	0	-0.019	0.004	13.624	0.100	0.100	0.000	0.000	0.000	0.000
29	A	272	THR	0	-0.047	-0.046	10.845	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	273	CYS	0	-0.045	-0.001	13.790	0.047	0.047	0.000	0.000	0.000	0.000
31	A	274	PHE	0	-0.021	0.007	16.612	0.079	0.079	0.000	0.000	0.000	0.000
32	A	275	GLN	0	-0.041	-0.040	19.406	0.064	0.064	0.000	0.000	0.000	0.000
33	A	276	ASP	-1	-0.731	-0.867	17.766	-0.487	-0.487	0.000	0.000	0.000	0.000
34	A	277	GLU	-1	-0.879	-0.920	20.295	-0.284	-0.284	0.000	0.000	0.000	0.000
35	A	278	SER	0	0.002	0.008	18.312	0.040	0.040	0.000	0.000	0.000	0.000
36	A	279	ALA	0	0.005	-0.016	14.975	0.007	0.007	0.000	0.000	0.000	0.000
37	A	280	LYS	1	0.792	0.868	16.325	0.332	0.332	0.000	0.000	0.000	0.000
38	A	281	GLN	0	-0.032	-0.004	19.468	0.042	0.042	0.000	0.000	0.000	0.000
39	A	282	GLN	0	-0.008	-0.001	13.106	-0.051	-0.051	0.000	0.000	0.000	0.000
40	A	283	VAL	0	0.032	-0.003	14.398	0.014	0.014	0.000	0.000	0.000	0.000
41	A	284	TYR	0	-0.027	-0.008	16.552	0.036	0.036	0.000	0.000	0.000	0.000
42	A	285	GLN	0	-0.011	-0.014	18.299	0.014	0.014	0.000	0.000	0.000	0.000
43	A	286	LEU	0	-0.035	-0.012	12.750	0.015	0.015	0.000	0.000	0.000	0.000
44	A	287	GLY	0	0.025	0.014	16.715	0.002	0.002	0.000	0.000	0.000	0.000
45	A	288	GLY	0	0.007	-0.005	16.632	0.011	0.011	0.000	0.000	0.000	0.000
46	A	289	ILE	0	-0.010	-0.005	17.273	0.002	0.002	0.000	0.000	0.000	0.000
47	A	290	CYS	0	-0.007	0.014	20.702	0.014	0.014	0.000	0.000	0.000	0.000
48	A	291	LYS	1	0.864	0.916	16.586	0.185	0.185	0.000	0.000	0.000	0.000
49	A	292	LEU	0	0.016	0.004	16.347	0.004	0.004	0.000	0.000	0.000	0.000
50	A	293	VAL	0	0.001	0.004	19.184	0.013	0.013	0.000	0.000	0.000	0.000
51	A	294	ASP	-1	-0.785	-0.864	21.062	-0.122	-0.122	0.000	0.000	0.000	0.000
52	A	295	LEU	0	-0.030	-0.014	15.846	0.014	0.014	0.000	0.000	0.000	0.000
53	A	296	LEU	0	-0.037	-0.007	20.483	0.004	0.004	0.000	0.000	0.000	0.000
54	A	297	ARG	1	0.770	0.856	23.522	0.130	0.130	0.000	0.000	0.000	0.000
55	A	298	SER	0	-0.036	-0.004	20.697	0.011	0.011	0.000	0.000	0.000	0.000
56	A	299	PRO	0	0.011	-0.007	22.830	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	300	ASN	0	-0.012	-0.002	19.531	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	301	GLN	0	0.067	-0.003	21.426	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	302	ASN	0	-0.074	-0.022	17.903	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	303	VAL	0	0.045	0.027	16.536	-0.043	-0.043	0.000	0.000	0.000	0.000
61	A	304	GLN	0	0.002	0.010	18.325	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	305	GLN	0	-0.010	-0.026	20.627	0.002	0.002	0.000	0.000	0.000	0.000
63	A	306	ALA	0	-0.009	0.004	15.763	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	307	ALA	0	0.016	0.004	17.884	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	308	ALA	0	0.001	-0.002	19.342	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	309	GLY	0	0.032	0.015	20.999	0.010	0.010	0.000	0.000	0.000	0.000
67	A	310	ALA	0	-0.015	-0.014	16.887	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	311	LEU	0	0.002	0.002	18.761	0.002	0.002	0.000	0.000	0.000	0.000
69	A	312	ARG	1	0.849	0.927	21.755	0.244	0.244	0.000	0.000	0.000	0.000
70	A	313	ASN	0	-0.014	-0.021	19.454	0.053	0.053	0.000	0.000	0.000	0.000
71	A	314	LEU	0	-0.005	0.007	18.800	0.005	0.005	0.000	0.000	0.000	0.000
72	A	315	VAL	0	0.003	-0.010	21.249	0.022	0.022	0.000	0.000	0.000	0.000
73	A	316	PHE	0	-0.020	0.004	24.380	0.027	0.027	0.000	0.000	0.000	0.000
74	A	317	ARG	1	0.933	0.969	25.411	0.192	0.192	0.000	0.000	0.000	0.000
75	A	318	SER	0	0.051	0.038	24.931	0.009	0.009	0.000	0.000	0.000	0.000
76	A	319	THR	0	0.021	-0.007	26.967	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	320	THR	0	0.031	0.018	25.919	0.009	0.009	0.000	0.000	0.000	0.000
78	A	321	ASN	0	0.063	0.021	22.051	0.005	0.005	0.000	0.000	0.000	0.000
79	A	322	LYS	1	0.820	0.950	25.428	0.175	0.175	0.000	0.000	0.000	0.000
80	A	323	LEU	0	-0.001	-0.005	28.623	0.007	0.007	0.000	0.000	0.000	0.000
81	A	324	GLU	-1	-0.849	-0.918	24.472	-0.146	-0.146	0.000	0.000	0.000	0.000
82	A	325	THR	0	-0.003	-0.026	25.589	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	326	ARG	1	0.776	0.870	26.944	0.116	0.116	0.000	0.000	0.000	0.000
84	A	327	ARG	1	0.933	0.981	28.541	0.118	0.118	0.000	0.000	0.000	0.000
85	A	328	GLN	0	-0.004	-0.025	24.136	0.012	0.012	0.000	0.000	0.000	0.000
86	A	329	ASN	0	-0.026	-0.016	27.245	0.006	0.006	0.000	0.000	0.000	0.000
87	A	330	GLY	0	0.052	0.020	27.118	0.002	0.002	0.000	0.000	0.000	0.000
88	A	331	ILE	0	-0.019	-0.013	27.790	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	332	ARG	1	0.913	0.948	30.320	0.098	0.098	0.000	0.000	0.000	0.000
90	A	333	GLU	-1	-0.765	-0.853	26.996	-0.106	-0.106	0.000	0.000	0.000	0.000
91	A	334	ALA	0	0.031	0.017	27.834	0.001	0.001	0.000	0.000	0.000	0.000
92	A	335	VAL	0	-0.008	0.001	28.976	0.001	0.001	0.000	0.000	0.000	0.000
93	A	336	SER	0	-0.090	-0.055	30.283	0.008	0.008	0.000	0.000	0.000	0.000
94	A	337	LEU	0	0.015	0.010	25.543	0.006	0.006	0.000	0.000	0.000	0.000
95	A	338	LEU	0	-0.007	0.006	30.160	0.004	0.004	0.000	0.000	0.000	0.000
96	A	339	ARG	1	0.812	0.894	32.319	0.093	0.093	0.000	0.000	0.000	0.000
97	A	340	ARG	1	0.911	0.964	32.348	0.088	0.088	0.000	0.000	0.000	0.000
98	A	341	THR	0	0.029	0.020	29.556	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	342	GLY	0	0.035	0.015	31.203	0.008	0.008	0.000	0.000	0.000	0.000
100	A	343	ASN	0	-0.013	0.004	25.287	0.001	0.001	0.000	0.000	0.000	0.000
101	A	344	ALA	0	0.071	0.018	29.667	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	345	GLU	-1	-0.788	-0.879	24.556	-0.218	-0.218	0.000	0.000	0.000	0.000
103	A	346	ILE	0	0.002	0.006	24.019	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	347	GLN	0	0.011	-0.003	26.636	0.001	0.001	0.000	0.000	0.000	0.000
105	A	348	LYS	1	0.834	0.930	28.030	0.175	0.175	0.000	0.000	0.000	0.000
106	A	349	GLN	0	-0.003	-0.002	23.192	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	350	LEU	0	0.029	0.019	26.160	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	351	THR	0	0.005	-0.011	28.013	0.007	0.007	0.000	0.000	0.000	0.000
109	A	352	GLY	0	0.006	0.009	28.892	0.007	0.007	0.000	0.000	0.000	0.000
110	A	353	LEU	0	-0.048	-0.013	25.040	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	354	LEU	0	-0.007	-0.010	27.868	0.007	0.007	0.000	0.000	0.000	0.000
112	A	355	TRP	0	-0.024	0.006	31.548	0.004	0.004	0.000	0.000	0.000	0.000
113	A	356	ASN	0	0.005	0.001	26.506	0.017	0.017	0.000	0.000	0.000	0.000
114	A	357	LEU	0	-0.005	-0.005	29.198	0.003	0.003	0.000	0.000	0.000	0.000
115	A	358	SER	0	0.022	-0.010	31.448	0.008	0.008	0.000	0.000	0.000	0.000
116	A	359	SER	0	-0.021	-0.004	32.790	0.006	0.006	0.000	0.000	0.000	0.000
117	A	360	THR	0	-0.042	-0.020	32.988	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	361	ASP	-1	-0.857	-0.930	35.120	-0.093	-0.093	0.000	0.000	0.000	0.000
119	A	362	GLU	-1	-0.774	-0.853	36.304	-0.102	-0.102	0.000	0.000	0.000	0.000
120	A	363	LEU	0	-0.009	-0.005	32.322	0.003	0.003	0.000	0.000	0.000	0.000
121	A	364	LYS	1	0.856	0.914	36.929	0.097	0.097	0.000	0.000	0.000	0.000
122	A	365	GLU	-1	-0.841	-0.935	38.886	-0.078	-0.078	0.000	0.000	0.000	0.000
123	A	366	GLU	-1	-0.907	-0.958	35.230	-0.092	-0.092	0.000	0.000	0.000	0.000
124	A	367	LEU	0	-0.049	-0.024	33.419	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	368	ILE	0	-0.026	-0.024	37.409	0.001	0.001	0.000	0.000	0.000	0.000
126	A	369	ALA	0	0.009	0.025	40.250	0.004	0.004	0.000	0.000	0.000	0.000
127	A	370	ASP	-1	-0.814	-0.889	36.621	-0.087	-0.087	0.000	0.000	0.000	0.000
128	A	371	ALA	0	-0.009	-0.014	35.178	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	372	LEU	0	-0.017	-0.009	36.918	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	373	PRO	0	0.059	0.027	40.103	0.000	0.000	0.000	0.000	0.000	0.000
131	A	374	VAL	0	-0.001	0.009	35.328	0.001	0.001	0.000	0.000	0.000	0.000
132	A	375	LEU	0	-0.027	-0.011	34.771	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	376	ALA	0	0.024	0.015	38.585	0.000	0.000	0.000	0.000	0.000	0.000
134	A	377	ASP	-1	-0.828	-0.894	41.471	-0.072	-0.072	0.000	0.000	0.000	0.000
135	A	378	ARG	1	0.805	0.881	34.851	0.098	0.098	0.000	0.000	0.000	0.000
136	A	379	VAL	0	-0.079	-0.029	35.889	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	380	ILE	0	-0.011	-0.022	39.030	0.002	0.002	0.000	0.000	0.000	0.000
138	A	381	ILE	0	0.006	0.007	41.986	0.002	0.002	0.000	0.000	0.000	0.000
139	A	382	PRO	0	-0.014	-0.005	41.505	0.002	0.002	0.000	0.000	0.000	0.000
140	A	383	PHE	0	-0.011	-0.004	39.677	0.001	0.001	0.000	0.000	0.000	0.000
141	A	384	SER	0	-0.076	-0.039	42.824	0.002	0.002	0.000	0.000	0.000	0.000
142	A	385	GLY	0	0.013	0.012	46.274	0.002	0.002	0.000	0.000	0.000	0.000
143	A	386	TRP	0	-0.020	-0.012	48.224	0.003	0.003	0.000	0.000	0.000	0.000
144	A	387	CYS	0	-0.021	0.003	48.864	0.002	0.002	0.000	0.000	0.000	0.000
145	A	397	VAL	0	0.002	-0.011	38.498	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	398	VAL	0	-0.023	0.005	36.782	0.000	0.000	0.000	0.000	0.000	0.000
147	A	399	ASP	-1	-0.797	-0.907	32.466	-0.141	-0.141	0.000	0.000	0.000	0.000
148	A	400	PRO	0	0.064	0.010	35.561	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	401	GLU	-1	-0.798	-0.882	30.919	-0.157	-0.157	0.000	0.000	0.000	0.000
150	A	402	VAL	0	-0.033	-0.018	31.967	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	403	PHE	0	0.078	0.041	33.954	0.000	0.000	0.000	0.000	0.000	0.000
152	A	404	PHE	0	-0.014	0.008	33.939	0.002	0.002	0.000	0.000	0.000	0.000
153	A	405	ASN	0	0.001	-0.016	31.059	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	406	ALA	0	0.037	0.030	34.160	0.000	0.000	0.000	0.000	0.000	0.000
155	A	407	THR	0	-0.006	-0.030	36.488	0.003	0.003	0.000	0.000	0.000	0.000
156	A	408	GLY	0	0.005	0.007	36.595	0.005	0.005	0.000	0.000	0.000	0.000
157	A	409	CYS	0	-0.038	-0.018	35.024	0.003	0.003	0.000	0.000	0.000	0.000
158	A	410	LEU	0	0.040	0.015	36.766	0.004	0.004	0.000	0.000	0.000	0.000
159	A	411	ARG	1	0.829	0.905	39.618	0.115	0.115	0.000	0.000	0.000	0.000
160	A	412	ASN	0	-0.045	-0.018	36.019	0.006	0.006	0.000	0.000	0.000	0.000
161	A	413	LEU	0	-0.014	-0.018	37.745	0.004	0.004	0.000	0.000	0.000	0.000
162	A	414	SER	0	-0.031	-0.037	41.254	0.005	0.005	0.000	0.000	0.000	0.000
163	A	415	SER	0	-0.055	-0.022	42.990	0.003	0.003	0.000	0.000	0.000	0.000
164	A	416	ALA	0	0.024	0.020	43.699	0.001	0.001	0.000	0.000	0.000	0.000
165	A	417	ASP	-1	-0.823	-0.908	45.619	-0.063	-0.063	0.000	0.000	0.000	0.000
166	A	418	ALA	0	0.076	0.053	45.860	0.002	0.002	0.000	0.000	0.000	0.000
167	A	419	GLY	0	0.064	0.036	44.663	0.001	0.001	0.000	0.000	0.000	0.000
168	A	420	ARG	1	0.735	0.840	45.528	0.063	0.063	0.000	0.000	0.000	0.000
169	A	421	GLN	0	-0.029	-0.036	48.435	0.002	0.002	0.000	0.000	0.000	0.000
170	A	422	THR	0	-0.015	-0.008	45.641	0.002	0.002	0.000	0.000	0.000	0.000
171	A	423	MET	0	-0.039	-0.025	42.822	0.001	0.001	0.000	0.000	0.000	0.000
172	A	424	ARG	1	0.762	0.870	48.009	0.058	0.058	0.000	0.000	0.000	0.000
173	A	425	ASN	0	-0.022	0.001	50.901	0.004	0.004	0.000	0.000	0.000	0.000
174	A	426	TYR	0	-0.052	-0.040	44.560	0.001	0.001	0.000	0.000	0.000	0.000
175	A	427	SER	0	0.003	-0.016	49.370	0.000	0.000	0.000	0.000	0.000	0.000
176	A	428	GLY	0	0.029	0.025	49.823	0.000	0.000	0.000	0.000	0.000	0.000
177	A	429	LEU	0	-0.001	0.024	44.149	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	430	ILE	0	0.021	0.007	47.732	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	431	ASP	-1	-0.743	-0.849	50.163	-0.055	-0.055	0.000	0.000	0.000	0.000
180	A	432	SER	0	0.036	0.004	46.689	0.000	0.000	0.000	0.000	0.000	0.000
181	A	433	LEU	0	-0.044	-0.025	44.078	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	434	MET	0	-0.022	0.003	47.693	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	435	ALA	0	0.052	0.030	50.143	0.000	0.000	0.000	0.000	0.000	0.000
184	A	436	TYR	0	0.020	-0.034	43.125	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	437	VAL	0	-0.021	-0.014	47.907	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	438	GLN	0	-0.036	-0.030	49.563	0.000	0.000	0.000	0.000	0.000	0.000
187	A	439	ASN	0	0.009	0.012	48.278	0.003	0.003	0.000	0.000	0.000	0.000
188	A	440	CYS	0	-0.061	-0.030	45.907	0.000	0.000	0.000	0.000	0.000	0.000
189	A	441	VAL	0	-0.017	-0.015	49.291	0.000	0.000	0.000	0.000	0.000	0.000
190	A	442	ALA	0	0.019	0.016	52.555	0.001	0.001	0.000	0.000	0.000	0.000
191	A	443	ALA	0	-0.023	-0.007	49.619	0.001	0.001	0.000	0.000	0.000	0.000
192	A	444	SER	0	-0.042	-0.027	50.682	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	445	ARG	1	0.836	0.919	41.928	0.086	0.086	0.000	0.000	0.000	0.000
194	A	446	CYS	0	-0.006	-0.018	47.501	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	447	ASP	-1	-0.766	-0.852	44.963	-0.081	-0.081	0.000	0.000	0.000	0.000
196	A	448	ASP	-1	-0.801	-0.875	42.856	-0.098	-0.098	0.000	0.000	0.000	0.000
197	A	449	LYS	1	0.802	0.905	33.810	0.145	0.145	0.000	0.000	0.000	0.000
198	A	450	SER	0	0.037	0.011	39.561	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	451	VAL	0	0.022	0.029	41.266	0.002	0.002	0.000	0.000	0.000	0.000
200	A	452	GLU	-1	-0.771	-0.857	41.278	-0.107	-0.107	0.000	0.000	0.000	0.000
201	A	453	ASN	0	-0.001	0.006	38.013	0.001	0.001	0.000	0.000	0.000	0.000
202	A	454	CYS	0	-0.020	-0.010	42.397	0.002	0.002	0.000	0.000	0.000	0.000
203	A	455	MET	0	-0.018	0.001	45.350	0.004	0.004	0.000	0.000	0.000	0.000
204	A	456	CYS	0	-0.011	-0.007	43.986	0.003	0.003	0.000	0.000	0.000	0.000
205	A	457	VAL	0	-0.006	0.017	43.639	0.002	0.002	0.000	0.000	0.000	0.000
206	A	458	LEU	0	0.046	0.013	46.268	0.003	0.003	0.000	0.000	0.000	0.000
207	A	459	HIS	0	-0.002	0.026	48.815	0.005	0.005	0.000	0.000	0.000	0.000
208	A	460	ASN	0	0.010	-0.006	44.896	0.005	0.005	0.000	0.000	0.000	0.000
209	A	461	LEU	0	-0.031	-0.021	47.715	0.003	0.003	0.000	0.000	0.000	0.000
210	A	462	SER	0	0.011	0.006	50.913	0.004	0.004	0.000	0.000	0.000	0.000
211	A	463	TYR	0	-0.010	-0.003	51.890	0.004	0.004	0.000	0.000	0.000	0.000
212	A	464	ARG	1	0.864	0.910	54.112	0.053	0.053	0.000	0.000	0.000	0.000
213	A	465	LEU	0	0.027	0.029	55.984	0.001	0.001	0.000	0.000	0.000	0.000
214	A	466	ASP	-1	-0.730	-0.879	57.990	-0.040	-0.040	0.000	0.000	0.000	0.000
215	A	467	ALA	0	-0.045	-0.004	59.772	0.002	0.002	0.000	0.000	0.000	0.000
216	A	468	GLU	-1	-0.762	-0.821	54.892	-0.055	-0.055	0.000	0.000	0.000	0.000
217	A	469	VAL	0	0.009	0.012	56.736	0.001	0.001	0.000	0.000	0.000	0.000
218	A	470	PRO	0	0.000	0.008	59.360	0.001	0.001	0.000	0.000	0.000	0.000
219	A	471	THR	0	-0.012	-0.016	62.469	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	472	ARG	1	0.887	0.905	64.777	0.037	0.037	0.000	0.000	0.000	0.000
221	A	473	TYR	0	0.039	0.013	65.276	0.001	0.001	0.000	0.000	0.000	0.000
222	A	474	ARG	1	0.909	0.949	61.646	0.042	0.042	0.000	0.000	0.000	0.000
223	A	475	GLN	0	-0.014	-0.011	68.278	0.000	0.000	0.000	0.000	0.000	0.000
224	A	476	LEU	0	0.002	-0.009	70.757	0.001	0.001	0.000	0.000	0.000	0.000
225	A	477	GLU	-1	-0.875	-0.932	70.435	-0.033	-0.033	0.000	0.000	0.000	0.000
226	A	478	TYR	0	-0.052	-0.030	67.528	0.000	0.000	0.000	0.000	0.000	0.000
227	A	479	ASN	0	-0.050	-0.020	73.594	0.001	0.001	0.000	0.000	0.000	0.000
228	A	480	ALA	0	-0.019	0.015	75.785	0.001	0.001	0.000	0.000	0.000	0.000
229	A	509	LEU	0	-0.007	-0.018	72.662	0.000	0.000	0.000	0.000	0.000	0.000
230	A	510	PRO	0	-0.040	-0.028	69.679	0.000	0.000	0.000	0.000	0.000	0.000
231	A	511	GLU	-1	-0.757	-0.826	69.941	-0.035	-0.035	0.000	0.000	0.000	0.000
232	A	512	GLU	-1	-0.810	-0.875	64.739	-0.042	-0.042	0.000	0.000	0.000	0.000
233	A	513	GLU	-1	-0.886	-0.925	62.122	-0.041	-0.041	0.000	0.000	0.000	0.000
234	A	514	THR	0	0.000	-0.010	64.679	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	515	ASN	0	-0.021	-0.011	62.431	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	516	PRO	0	0.003	0.031	58.943	0.000	0.000	0.000	0.000	0.000	0.000
237	A	517	LYS	1	0.906	0.939	53.392	0.051	0.051	0.000	0.000	0.000	0.000
238	A	518	GLY	0	-0.017	-0.016	53.427	0.000	0.000	0.000	0.000	0.000	0.000
239	A	519	SER	0	0.017	-0.047	54.435	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	520	GLY	0	-0.004	0.016	55.800	0.000	0.000	0.000	0.000	0.000	0.000
241	A	521	TRP	0	-0.024	-0.028	54.888	0.001	0.001	0.000	0.000	0.000	0.000
242	A	522	LEU	0	-0.049	-0.017	52.444	0.000	0.000	0.000	0.000	0.000	0.000
243	A	523	TYR	0	-0.053	-0.064	56.442	0.000	0.000	0.000	0.000	0.000	0.000
244	A	524	HIS	0	0.011	0.018	59.425	0.000	0.000	0.000	0.000	0.000	0.000
245	A	525	SER	0	-0.022	-0.054	60.372	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	526	ASP	-1	-0.783	-0.873	59.414	-0.048	-0.048	0.000	0.000	0.000	0.000
247	A	527	ALA	0	0.041	0.037	56.086	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	528	ILE	0	0.011	0.004	56.971	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	529	ARG	1	0.768	0.838	58.889	0.044	0.044	0.000	0.000	0.000	0.000
250	A	530	THR	0	-0.013	-0.010	53.713	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	531	TYR	0	0.017	-0.014	53.602	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	532	LEU	0	-0.008	0.004	55.320	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	533	ASN	0	-0.066	-0.035	56.063	0.000	0.000	0.000	0.000	0.000	0.000
254	A	534	LEU	0	0.000	0.002	49.958	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	535	MET	0	-0.040	0.003	53.128	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	536	GLY	0	0.006	0.004	54.943	0.000	0.000	0.000	0.000	0.000	0.000
257	A	537	LYS	1	0.934	0.968	53.158	0.061	0.061	0.000	0.000	0.000	0.000
258	A	538	SER	0	-0.047	-0.037	48.130	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	539	LYS	1	0.827	0.879	47.157	0.073	0.073	0.000	0.000	0.000	0.000
260	A	540	LYS	1	0.879	0.945	40.744	0.104	0.104	0.000	0.000	0.000	0.000
261	A	541	ASP	-1	-0.744	-0.874	46.421	-0.077	-0.077	0.000	0.000	0.000	0.000
262	A	542	ALA	0	-0.002	0.004	44.003	0.002	0.002	0.000	0.000	0.000	0.000
263	A	543	THR	0	0.008	-0.006	46.029	0.000	0.000	0.000	0.000	0.000	0.000
264	A	544	LEU	0	0.002	0.018	47.889	0.003	0.003	0.000	0.000	0.000	0.000
265	A	545	GLU	-1	-0.815	-0.901	48.857	-0.071	-0.071	0.000	0.000	0.000	0.000
266	A	546	ALA	0	-0.024	-0.002	47.750	0.002	0.002	0.000	0.000	0.000	0.000
267	A	547	CYS	0	-0.069	-0.037	49.892	0.002	0.002	0.000	0.000	0.000	0.000
268	A	548	ALA	0	0.003	-0.010	53.003	0.003	0.003	0.000	0.000	0.000	0.000
269	A	549	GLY	0	0.045	0.014	52.616	0.003	0.003	0.000	0.000	0.000	0.000
270	A	550	ALA	0	0.034	0.009	52.736	0.002	0.002	0.000	0.000	0.000	0.000
271	A	551	LEU	0	-0.002	-0.002	54.361	0.002	0.002	0.000	0.000	0.000	0.000
272	A	552	GLN	0	-0.003	-0.002	54.234	0.002	0.002	0.000	0.000	0.000	0.000
273	A	553	ASN	0	-0.058	-0.033	52.771	0.003	0.003	0.000	0.000	0.000	0.000
274	A	554	LEU	0	0.007	0.009	57.292	0.002	0.002	0.000	0.000	0.000	0.000
275	A	555	THR	0	-0.036	-0.001	59.705	0.002	0.002	0.000	0.000	0.000	0.000
276	A	556	ALA	0	0.027	0.012	59.288	0.001	0.001	0.000	0.000	0.000	0.000
277	A	557	SER	0	-0.078	-0.067	61.397	0.001	0.001	0.000	0.000	0.000	0.000
278	A	558	LYS	1	0.839	0.915	62.727	0.045	0.045	0.000	0.000	0.000	0.000
279	A	559	GLY	0	0.078	0.063	66.652	0.001	0.001	0.000	0.000	0.000	0.000
280	A	560	LEU	0	0.005	-0.010	68.248	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	561	MET	0	-0.030	-0.001	61.982	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	562	SER	0	-0.009	0.022	64.875	0.000	0.000	0.000	0.000	0.000	0.000
283	A	563	SER	0	0.057	0.041	65.844	0.000	0.000	0.000	0.000	0.000	0.000
284	A	564	GLY	0	0.004	0.009	68.193	0.000	0.000	0.000	0.000	0.000	0.000
285	A	565	MET	0	0.030	0.014	62.300	0.000	0.000	0.000	0.000	0.000	0.000
286	A	566	SER	0	-0.019	-0.027	64.947	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	567	GLN	0	0.006	0.003	66.459	0.000	0.000	0.000	0.000	0.000	0.000
288	A	568	LEU	0	0.019	0.005	64.715	0.000	0.000	0.000	0.000	0.000	0.000
289	A	569	ILE	0	0.010	0.007	61.653	0.000	0.000	0.000	0.000	0.000	0.000
290	A	570	GLY	0	-0.033	-0.021	64.635	0.000	0.000	0.000	0.000	0.000	0.000
291	A	571	LEU	0	-0.071	-0.044	67.645	0.001	0.001	0.000	0.000	0.000	0.000
292	A	572	LYS	1	0.815	0.904	65.876	0.041	0.041	0.000	0.000	0.000	0.000
293	A	573	GLU	-1	-0.757	-0.858	63.315	-0.043	-0.043	0.000	0.000	0.000	0.000
294	A	574	LYS	1	0.877	0.947	64.563	0.036	0.036	0.000	0.000	0.000	0.000
295	A	575	GLY	0	0.085	0.026	62.895	0.000	0.000	0.000	0.000	0.000	0.000
296	A	576	LEU	0	0.012	0.000	62.669	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	577	PRO	0	-0.002	0.003	63.984	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	578	GLN	0	-0.005	0.005	58.998	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	579	ILE	0	0.043	0.008	59.358	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	580	ALA	0	-0.002	-0.005	60.228	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	581	ARG	1	0.870	0.929	57.502	0.054	0.054	0.000	0.000	0.000	0.000
302	A	582	LEU	0	-0.005	-0.001	54.561	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	583	LEU	0	-0.036	-0.019	56.698	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	584	GLN	0	-0.057	-0.036	58.819	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	585	SER	0	-0.030	0.003	52.155	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	586	GLY	0	0.012	0.005	52.502	0.001	0.001	0.000	0.000	0.000	0.000
307	A	587	ASN	0	-0.053	-0.033	47.133	0.000	0.000	0.000	0.000	0.000	0.000
308	A	588	SER	0	0.010	-0.020	50.605	0.003	0.003	0.000	0.000	0.000	0.000
309	A	589	ASP	-1	-0.763	-0.870	49.116	-0.073	-0.073	0.000	0.000	0.000	0.000
310	A	590	VAL	0	-0.021	-0.006	50.057	0.002	0.002	0.000	0.000	0.000	0.000
311	A	591	VAL	0	-0.007	0.012	52.544	0.003	0.003	0.000	0.000	0.000	0.000
312	A	592	ARG	1	0.846	0.933	51.947	0.067	0.067	0.000	0.000	0.000	0.000
313	A	593	SER	0	-0.024	-0.037	52.512	0.003	0.003	0.000	0.000	0.000	0.000
314	A	594	GLY	0	0.002	0.005	55.412	0.002	0.002	0.000	0.000	0.000	0.000
315	A	595	ALA	0	0.018	-0.001	58.118	0.002	0.002	0.000	0.000	0.000	0.000
316	A	596	SER	0	-0.013	0.006	57.854	0.002	0.002	0.000	0.000	0.000	0.000
317	A	597	LEU	0	-0.005	0.002	58.305	0.002	0.002	0.000	0.000	0.000	0.000
318	A	598	LEU	0	0.014	0.001	60.533	0.002	0.002	0.000	0.000	0.000	0.000
319	A	599	SER	0	0.001	0.013	62.649	0.002	0.002	0.000	0.000	0.000	0.000
320	A	600	ASN	0	-0.013	-0.001	61.452	0.003	0.003	0.000	0.000	0.000	0.000
321	A	601	MET	0	-0.004	0.008	63.267	0.001	0.001	0.000	0.000	0.000	0.000
322	A	602	SER	0	-0.014	-0.021	66.396	0.002	0.002	0.000	0.000	0.000	0.000
323	A	603	ARG	1	0.846	0.921	65.120	0.042	0.042	0.000	0.000	0.000	0.000
324	A	604	HIS	0	0.005	0.004	67.135	0.001	0.001	0.000	0.000	0.000	0.000
325	A	605	PRO	0	0.054	0.017	72.235	0.000	0.000	0.000	0.000	0.000	0.000
326	A	606	LEU	0	-0.019	-0.005	73.442	0.000	0.000	0.000	0.000	0.000	0.000
327	A	607	LEU	0	-0.010	-0.009	68.130	0.000	0.000	0.000	0.000	0.000	0.000
328	A	608	HIS	0	0.001	0.004	72.399	0.000	0.000	0.000	0.000	0.000	0.000
329	A	609	ARG	1	0.846	0.933	74.502	0.031	0.031	0.000	0.000	0.000	0.000
330	A	610	VAL	0	0.025	0.015	70.709	0.000	0.000	0.000	0.000	0.000	0.000
331	A	611	MET	0	-0.003	-0.015	67.013	0.000	0.000	0.000	0.000	0.000	0.000
332	A	612	GLY	0	0.036	0.019	71.002	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	613	ASN	0	-0.021	-0.015	74.046	0.001	0.001	0.000	0.000	0.000	0.000
334	A	614	GLN	0	-0.037	-0.017	68.880	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	615	VAL	0	0.008	0.016	66.184	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	616	PHE	0	0.036	0.019	68.068	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	617	PRO	0	0.019	0.026	69.721	0.000	0.000	0.000	0.000	0.000	0.000
338	A	618	GLU	-1	-0.793	-0.869	63.456	-0.046	-0.046	0.000	0.000	0.000	0.000
339	A	619	VAL	0	0.028	0.004	64.918	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	620	THR	0	-0.018	-0.022	66.275	0.000	0.000	0.000	0.000	0.000	0.000
341	A	621	ARG	1	0.874	0.931	63.958	0.043	0.043	0.000	0.000	0.000	0.000
342	A	622	LEU	0	-0.013	0.003	59.747	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	623	LEU	0	0.009	-0.007	63.641	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	624	THR	0	-0.051	-0.027	66.252	0.001	0.001	0.000	0.000	0.000	0.000
345	A	625	SER	0	-0.045	-0.020	62.525	0.001	0.001	0.000	0.000	0.000	0.000
346	A	626	HIS	0	0.014	0.035	56.982	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	627	THR	0	0.031	0.004	60.695	0.001	0.001	0.000	0.000	0.000	0.000
348	A	628	GLY	0	0.034	0.020	59.912	0.001	0.001	0.000	0.000	0.000	0.000
349	A	629	ASN	0	-0.055	-0.012	56.221	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	630	THR	0	0.054	0.006	52.412	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	631	SER	0	0.039	0.013	52.150	0.001	0.001	0.000	0.000	0.000	0.000
352	A	632	ASN	0	-0.009	-0.022	50.442	0.003	0.003	0.000	0.000	0.000	0.000
353	A	633	SER	0	-0.015	-0.010	54.573	0.002	0.002	0.000	0.000	0.000	0.000
354	A	634	GLU	-1	-0.785	-0.907	57.560	-0.047	-0.047	0.000	0.000	0.000	0.000
355	A	635	ASP	-1	-0.855	-0.906	56.568	-0.054	-0.054	0.000	0.000	0.000	0.000
356	A	636	ILE	0	-0.024	-0.001	55.901	0.002	0.002	0.000	0.000	0.000	0.000
357	A	637	LEU	0	0.006	0.006	59.776	0.002	0.002	0.000	0.000	0.000	0.000
358	A	638	SER	0	0.027	0.012	61.753	0.002	0.002	0.000	0.000	0.000	0.000
359	A	639	SER	0	-0.046	-0.034	61.478	0.001	0.001	0.000	0.000	0.000	0.000
360	A	640	ALA	0	-0.001	0.013	63.491	0.001	0.001	0.000	0.000	0.000	0.000
361	A	641	CYS	0	-0.013	-0.015	65.274	0.002	0.002	0.000	0.000	0.000	0.000
362	A	642	TYR	0	-0.003	0.000	66.268	0.001	0.001	0.000	0.000	0.000	0.000
363	A	643	THR	0	-0.011	-0.035	65.822	0.001	0.001	0.000	0.000	0.000	0.000
364	A	644	VAL	0	0.001	0.000	68.483	0.001	0.001	0.000	0.000	0.000	0.000
365	A	645	ARG	1	0.825	0.900	71.147	0.035	0.035	0.000	0.000	0.000	0.000
366	A	646	ASN	0	-0.019	-0.020	69.640	0.002	0.002	0.000	0.000	0.000	0.000
367	A	647	LEU	0	-0.001	0.008	71.110	0.001	0.001	0.000	0.000	0.000	0.000
368	A	648	MET	0	-0.035	-0.006	74.436	0.001	0.001	0.000	0.000	0.000	0.000
369	A	649	ALA	0	0.018	0.015	76.871	0.001	0.001	0.000	0.000	0.000	0.000
370	A	650	SER	0	-0.047	-0.028	77.285	0.001	0.001	0.000	0.000	0.000	0.000
371	A	651	GLN	0	-0.034	-0.033	76.675	0.001	0.001	0.000	0.000	0.000	0.000
372	A	652	PRO	0	0.073	0.043	79.802	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	653	GLN	0	0.009	0.005	81.029	0.000	0.000	0.000	0.000	0.000	0.000
374	A	654	LEU	0	0.001	-0.002	75.556	0.000	0.000	0.000	0.000	0.000	0.000
375	A	655	ALA	0	0.024	0.022	76.876	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	656	LYS	1	0.783	0.870	77.943	0.026	0.026	0.000	0.000	0.000	0.000
377	A	657	GLN	0	-0.032	-0.007	77.860	0.001	0.001	0.000	0.000	0.000	0.000
378	A	658	TYR	0	0.004	0.000	73.389	0.000	0.000	0.000	0.000	0.000	0.000
379	A	659	PHE	0	0.024	0.002	73.774	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	660	SER	0	0.041	0.017	72.325	0.001	0.001	0.000	0.000	0.000	0.000
381	A	661	SER	0	0.050	0.017	74.868	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	662	SER	0	0.058	0.033	70.728	0.000	0.000	0.000	0.000	0.000	0.000
383	A	663	MET	0	-0.027	0.000	70.174	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	664	LEU	0	0.010	-0.005	71.637	0.000	0.000	0.000	0.000	0.000	0.000
385	A	665	ASN	0	-0.049	-0.029	72.831	0.000	0.000	0.000	0.000	0.000	0.000
386	A	666	ASN	0	-0.019	-0.022	67.522	0.001	0.001	0.000	0.000	0.000	0.000
387	A	667	ILE	0	0.005	0.014	69.143	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	668	ILE	0	0.048	0.022	70.525	0.000	0.000	0.000	0.000	0.000	0.000
389	A	669	ASN	0	-0.015	-0.018	68.789	0.001	0.001	0.000	0.000	0.000	0.000
390	A	670	LEU	0	0.031	0.021	63.865	0.000	0.000	0.000	0.000	0.000	0.000
391	A	671	CYS	0	-0.083	-0.017	67.689	0.000	0.000	0.000	0.000	0.000	0.000
392	A	672	ARG	1	0.903	0.955	69.969	0.033	0.033	0.000	0.000	0.000	0.000
393	A	673	SER	0	0.001	0.008	63.371	0.000	0.000	0.000	0.000	0.000	0.000
394	A	674	SER	0	0.000	-0.011	64.734	0.000	0.000	0.000	0.000	0.000	0.000
395	A	675	ALA	0	-0.039	-0.008	60.387	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	676	SER	0	-0.018	0.000	60.056	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	677	PRO	0	0.054	0.019	60.862	0.001	0.001	0.000	0.000	0.000	0.000
398	A	678	LYS	1	0.828	0.911	57.802	0.054	0.054	0.000	0.000	0.000	0.000
399	A	679	ALA	0	-0.010	-0.018	62.152	0.001	0.001	0.000	0.000	0.000	0.000
400	A	680	ALA	0	0.005	0.008	63.897	0.001	0.001	0.000	0.000	0.000	0.000
401	A	681	GLU	-1	-0.818	-0.876	66.498	-0.034	-0.034	0.000	0.000	0.000	0.000
402	A	682	ALA	0	-0.004	0.001	65.971	0.001	0.001	0.000	0.000	0.000	0.000
403	A	683	ALA	0	0.031	0.015	67.926	0.001	0.001	0.000	0.000	0.000	0.000
404	A	684	ARG	1	0.857	0.874	69.228	0.037	0.037	0.000	0.000	0.000	0.000
405	A	685	LEU	0	-0.016	0.005	69.691	0.001	0.001	0.000	0.000	0.000	0.000
406	A	686	LEU	0	-0.013	-0.003	70.620	0.001	0.001	0.000	0.000	0.000	0.000
407	A	687	LEU	0	-0.007	-0.015	73.251	0.001	0.001	0.000	0.000	0.000	0.000
408	A	688	SER	0	-0.060	-0.036	75.795	0.001	0.001	0.000	0.000	0.000	0.000
409	A	689	ASP	-1	-0.760	-0.863	75.871	-0.031	-0.031	0.000	0.000	0.000	0.000
410	A	690	MET	0	-0.094	-0.036	75.704	0.001	0.001	0.000	0.000	0.000	0.000
411	A	691	TRP	0	0.013	0.001	78.840	0.001	0.001	0.000	0.000	0.000	0.000
412	A	692	SER	0	-0.062	-0.023	79.703	0.001	0.001	0.000	0.000	0.000	0.000
413	A	693	SER	0	0.030	0.006	82.544	0.001	0.001	0.000	0.000	0.000	0.000
414	A	694	LYS	1	0.985	0.986	84.920	0.023	0.023	0.000	0.000	0.000	0.000
415	A	695	GLU	-1	-0.887	-0.936	85.209	-0.025	-0.025	0.000	0.000	0.000	0.000
416	A	696	LEU	0	-0.106	-0.043	79.702	0.000	0.000	0.000	0.000	0.000	0.000
417	A	697	GLN	0	0.069	0.030	83.128	0.001	0.001	0.000	0.000	0.000	0.000
418	A	698	GLY	0	-0.009	-0.014	83.123	0.000	0.000	0.000	0.000	0.000	0.000
419	A	699	VAL	0	-0.015	0.011	79.683	0.000	0.000	0.000	0.000	0.000	0.000
420	A	700	LEU	0	-0.042	-0.007	78.118	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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