FMO DATABASE

FMODB ID: RLVL8

Calculation Name: 3L6X-A-Xray547

Preferred Name: Cadherin-1

Target Type: SINGLE PROTEIN

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3L6X

Chain ID: A

ChEMBL ID: CHEMBL2321609

UniProt ID: P12830

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	444
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7748533.520035
FMO2-HF: Nuclear repulsion	7574720.997593
FMO2-HF: Total energy	-173812.522443
FMO2-MP2: Total energy	-174323.067217

3D Structure Molmil

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:358:PRO)

Summations of interaction energy for fragment #1(A:358:PRO)

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.
53.126	54.61	-0.01	-0.578	-0.896	-0.002

Interaction energy analysis for fragmet #1(A:358:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.881 / q_NPA : 0.920

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	360	PRO	0	0.043	0.024	3.878	3.222	4.706	-0.010	-0.578	-0.896	-0.002
4	A	361	PRO	0	0.023	0.022	6.031	2.190	2.190	0.000	0.000	0.000	0.000
5	A	362	ASN	0	-0.058	-0.049	9.238	1.990	1.990	0.000	0.000	0.000	0.000
6	A	363	TRP	0	0.055	0.022	12.004	0.633	0.633	0.000	0.000	0.000	0.000
7	A	364	ARG	1	0.945	0.983	10.151	27.203	27.203	0.000	0.000	0.000	0.000
8	A	365	GLN	0	-0.004	0.000	16.110	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	366	PRO	0	-0.012	0.011	17.834	-0.065	-0.065	0.000	0.000	0.000	0.000
10	A	367	GLU	-1	-0.857	-0.943	19.181	-12.758	-12.758	0.000	0.000	0.000	0.000
11	A	368	LEU	0	-0.012	-0.018	22.132	0.040	0.040	0.000	0.000	0.000	0.000
12	A	369	PRO	0	0.004	-0.013	23.900	0.129	0.129	0.000	0.000	0.000	0.000
13	A	370	GLU	-1	-0.852	-0.909	17.393	-16.858	-16.858	0.000	0.000	0.000	0.000
14	A	371	VAL	0	-0.038	-0.020	21.385	-0.117	-0.117	0.000	0.000	0.000	0.000
15	A	372	ILE	0	0.009	-0.002	23.174	0.199	0.199	0.000	0.000	0.000	0.000
16	A	373	ALA	0	0.002	0.006	21.995	0.205	0.205	0.000	0.000	0.000	0.000
17	A	374	MET	0	-0.042	-0.020	18.710	-0.228	-0.228	0.000	0.000	0.000	0.000
18	A	375	LEU	0	0.000	0.002	22.034	0.032	0.032	0.000	0.000	0.000	0.000
19	A	376	GLY	0	0.039	0.018	24.619	0.374	0.374	0.000	0.000	0.000	0.000
20	A	377	PHE	0	-0.031	-0.020	16.514	-0.146	-0.146	0.000	0.000	0.000	0.000
21	A	378	ARG	1	0.936	0.958	20.332	12.892	12.892	0.000	0.000	0.000	0.000
22	A	379	LEU	0	0.044	0.024	16.163	0.485	0.485	0.000	0.000	0.000	0.000
23	A	380	ASP	-1	-0.755	-0.892	20.736	-11.758	-11.758	0.000	0.000	0.000	0.000
24	A	381	ALA	0	0.017	0.024	19.512	0.229	0.229	0.000	0.000	0.000	0.000
25	A	382	VAL	0	-0.018	0.001	17.415	-0.282	-0.282	0.000	0.000	0.000	0.000
26	A	383	LYS	1	0.852	0.958	20.177	12.376	12.376	0.000	0.000	0.000	0.000
27	A	384	SER	0	0.029	0.002	23.871	0.173	0.173	0.000	0.000	0.000	0.000
28	A	385	ASN	0	-0.025	-0.022	20.883	0.394	0.394	0.000	0.000	0.000	0.000
29	A	386	ALA	0	-0.010	0.009	22.110	0.080	0.080	0.000	0.000	0.000	0.000
30	A	387	ALA	0	0.013	0.003	23.482	0.292	0.292	0.000	0.000	0.000	0.000
31	A	388	ALA	0	0.050	0.024	25.512	0.331	0.331	0.000	0.000	0.000	0.000
32	A	389	TYR	0	-0.003	-0.007	22.567	0.284	0.284	0.000	0.000	0.000	0.000
33	A	390	LEU	0	0.030	0.011	25.344	0.251	0.251	0.000	0.000	0.000	0.000
34	A	391	GLN	0	0.020	0.011	27.895	0.188	0.188	0.000	0.000	0.000	0.000
35	A	392	HIS	0	-0.022	-0.001	26.612	0.555	0.555	0.000	0.000	0.000	0.000
36	A	393	LEU	0	-0.001	0.001	25.220	0.316	0.316	0.000	0.000	0.000	0.000
37	A	394	CYS	0	-0.058	-0.026	29.474	0.328	0.328	0.000	0.000	0.000	0.000
38	A	395	TYR	0	0.001	-0.005	32.463	0.436	0.436	0.000	0.000	0.000	0.000
39	A	396	ARG	1	0.890	0.943	34.382	8.486	8.486	0.000	0.000	0.000	0.000
40	A	397	ASN	0	0.041	0.028	32.226	0.296	0.296	0.000	0.000	0.000	0.000
41	A	398	ASP	-1	-0.782	-0.902	35.662	-7.926	-7.926	0.000	0.000	0.000	0.000
42	A	399	LYS	1	0.904	0.943	31.619	9.736	9.736	0.000	0.000	0.000	0.000
43	A	400	VAL	0	0.042	0.023	30.395	-0.082	-0.082	0.000	0.000	0.000	0.000
44	A	401	LYS	1	0.869	0.950	33.025	8.267	8.267	0.000	0.000	0.000	0.000
45	A	402	THR	0	-0.058	-0.057	35.345	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	403	ASP	-1	-0.862	-0.923	31.747	-9.438	-9.438	0.000	0.000	0.000	0.000
47	A	404	VAL	0	0.010	0.012	30.373	-0.152	-0.152	0.000	0.000	0.000	0.000
48	A	405	ARG	1	0.773	0.872	32.623	7.804	7.804	0.000	0.000	0.000	0.000
49	A	406	LYS	1	0.909	0.956	34.449	8.445	8.445	0.000	0.000	0.000	0.000
50	A	407	LEU	0	0.009	-0.006	28.121	0.070	0.070	0.000	0.000	0.000	0.000
51	A	408	LYS	1	0.851	0.926	30.873	8.534	8.534	0.000	0.000	0.000	0.000
52	A	409	GLY	0	0.079	0.039	30.882	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	410	ILE	0	-0.027	-0.006	31.536	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	411	PRO	0	0.062	0.006	35.015	0.007	0.007	0.000	0.000	0.000	0.000
55	A	412	VAL	0	-0.021	0.011	28.747	0.022	0.022	0.000	0.000	0.000	0.000
56	A	413	LEU	0	-0.030	-0.017	29.865	-0.095	-0.095	0.000	0.000	0.000	0.000
57	A	414	VAL	0	0.039	0.010	32.634	0.043	0.043	0.000	0.000	0.000	0.000
58	A	415	GLY	0	0.021	0.020	34.135	0.122	0.122	0.000	0.000	0.000	0.000
59	A	416	LEU	0	-0.056	-0.036	27.969	-0.052	-0.052	0.000	0.000	0.000	0.000
60	A	417	LEU	0	-0.025	-0.014	32.326	-0.073	-0.073	0.000	0.000	0.000	0.000
61	A	418	ASP	-1	-0.798	-0.858	35.292	-7.944	-7.944	0.000	0.000	0.000	0.000
62	A	419	HIS	0	-0.084	-0.027	27.437	0.254	0.254	0.000	0.000	0.000	0.000
63	A	420	PRO	0	0.035	0.016	31.231	0.118	0.118	0.000	0.000	0.000	0.000
64	A	421	LYS	1	0.841	0.900	25.068	11.764	11.764	0.000	0.000	0.000	0.000
65	A	422	LYS	1	0.861	0.886	30.716	8.500	8.500	0.000	0.000	0.000	0.000
66	A	423	GLU	-1	-0.851	-0.911	25.620	-11.687	-11.687	0.000	0.000	0.000	0.000
67	A	424	VAL	0	-0.058	-0.029	26.359	-0.213	-0.213	0.000	0.000	0.000	0.000
68	A	425	HIS	0	0.036	0.019	28.853	0.116	0.116	0.000	0.000	0.000	0.000
69	A	426	LEU	0	0.009	0.008	32.027	0.198	0.198	0.000	0.000	0.000	0.000
70	A	427	GLY	0	0.023	0.019	29.195	0.081	0.081	0.000	0.000	0.000	0.000
71	A	428	ALA	0	-0.018	-0.016	30.239	0.024	0.024	0.000	0.000	0.000	0.000
72	A	429	CYS	0	0.013	0.006	31.780	0.242	0.242	0.000	0.000	0.000	0.000
73	A	430	GLY	0	0.035	0.025	33.335	0.233	0.233	0.000	0.000	0.000	0.000
74	A	431	ALA	0	-0.029	-0.022	30.866	0.127	0.127	0.000	0.000	0.000	0.000
75	A	432	LEU	0	0.025	0.008	32.962	0.191	0.191	0.000	0.000	0.000	0.000
76	A	433	LYS	1	0.908	0.994	36.321	8.134	8.134	0.000	0.000	0.000	0.000
77	A	434	ASN	0	-0.057	-0.053	33.508	0.387	0.387	0.000	0.000	0.000	0.000
78	A	435	ILE	0	-0.031	-0.028	33.021	0.102	0.102	0.000	0.000	0.000	0.000
79	A	436	SER	0	-0.008	-0.016	37.351	0.217	0.217	0.000	0.000	0.000	0.000
80	A	437	PHE	0	0.004	0.009	40.185	0.216	0.216	0.000	0.000	0.000	0.000
81	A	438	GLY	0	0.009	0.005	40.495	-0.215	-0.215	0.000	0.000	0.000	0.000
82	A	439	ARG	1	0.864	0.908	42.270	7.572	7.572	0.000	0.000	0.000	0.000
83	A	440	ASP	-1	-0.779	-0.844	40.826	-7.578	-7.578	0.000	0.000	0.000	0.000
84	A	441	GLN	0	0.061	0.025	42.941	-0.118	-0.118	0.000	0.000	0.000	0.000
85	A	442	ASP	-1	-0.795	-0.889	42.654	-7.133	-7.133	0.000	0.000	0.000	0.000
86	A	443	ASN	0	-0.027	-0.011	38.933	-0.178	-0.178	0.000	0.000	0.000	0.000
87	A	444	LYS	1	0.869	0.944	40.880	7.041	7.041	0.000	0.000	0.000	0.000
88	A	445	ILE	0	0.013	0.010	43.499	0.004	0.004	0.000	0.000	0.000	0.000
89	A	446	ALA	0	-0.028	-0.013	39.378	0.007	0.007	0.000	0.000	0.000	0.000
90	A	447	ILE	0	0.028	0.014	38.752	-0.077	-0.077	0.000	0.000	0.000	0.000
91	A	448	LYS	1	0.873	0.942	41.054	6.392	6.392	0.000	0.000	0.000	0.000
92	A	449	ASN	0	-0.016	-0.028	43.391	0.120	0.120	0.000	0.000	0.000	0.000
93	A	450	CYS	0	-0.091	-0.028	39.247	-0.099	-0.099	0.000	0.000	0.000	0.000
94	A	451	ASP	-1	-0.835	-0.907	40.743	-7.228	-7.228	0.000	0.000	0.000	0.000
95	A	452	GLY	0	0.020	0.000	40.871	-0.043	-0.043	0.000	0.000	0.000	0.000
96	A	453	VAL	0	-0.032	-0.012	41.709	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	454	PRO	0	0.056	0.016	44.785	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	455	ALA	0	-0.020	-0.002	39.544	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	456	LEU	0	-0.012	-0.019	39.600	-0.069	-0.069	0.000	0.000	0.000	0.000
100	A	457	VAL	0	-0.014	0.004	41.977	0.002	0.002	0.000	0.000	0.000	0.000
101	A	458	ARG	1	0.804	0.868	39.644	7.701	7.701	0.000	0.000	0.000	0.000
102	A	459	LEU	0	-0.038	-0.016	36.650	-0.035	-0.035	0.000	0.000	0.000	0.000
103	A	460	LEU	0	-0.009	-0.006	40.722	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	461	ARG	1	0.923	0.962	43.525	6.371	6.371	0.000	0.000	0.000	0.000
105	A	462	LYS	1	0.912	0.967	38.262	7.973	7.973	0.000	0.000	0.000	0.000
106	A	463	ALA	0	-0.056	-0.016	40.411	-0.144	-0.144	0.000	0.000	0.000	0.000
107	A	464	ARG	1	0.924	0.958	40.540	7.476	7.476	0.000	0.000	0.000	0.000
108	A	465	ASP	-1	-0.840	-0.887	37.782	-8.030	-8.030	0.000	0.000	0.000	0.000
109	A	466	MET	0	-0.009	0.005	40.906	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	467	ASP	-1	-0.812	-0.884	35.855	-8.473	-8.473	0.000	0.000	0.000	0.000
111	A	468	LEU	0	0.008	-0.010	36.039	-0.053	-0.053	0.000	0.000	0.000	0.000
112	A	469	THR	0	0.052	0.010	38.512	0.065	0.065	0.000	0.000	0.000	0.000
113	A	470	GLU	-1	-0.862	-0.897	40.701	-7.518	-7.518	0.000	0.000	0.000	0.000
114	A	471	VAL	0	-0.011	-0.007	36.125	0.057	0.057	0.000	0.000	0.000	0.000
115	A	472	ILE	0	0.049	0.028	39.391	0.014	0.014	0.000	0.000	0.000	0.000
116	A	473	THR	0	0.004	-0.026	41.287	0.107	0.107	0.000	0.000	0.000	0.000
117	A	474	GLY	0	0.017	0.007	42.943	0.141	0.141	0.000	0.000	0.000	0.000
118	A	475	THR	0	-0.072	-0.050	39.828	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	476	LEU	0	0.017	0.003	42.121	0.080	0.080	0.000	0.000	0.000	0.000
120	A	477	TRP	0	-0.010	0.014	45.513	0.131	0.131	0.000	0.000	0.000	0.000
121	A	478	ASN	0	-0.016	-0.005	41.475	0.243	0.243	0.000	0.000	0.000	0.000
122	A	479	LEU	0	-0.018	-0.003	42.634	0.083	0.083	0.000	0.000	0.000	0.000
123	A	480	SER	0	0.012	-0.016	46.173	0.139	0.139	0.000	0.000	0.000	0.000
124	A	481	SER	0	-0.051	-0.036	47.872	0.136	0.136	0.000	0.000	0.000	0.000
125	A	482	HIS	0	0.010	0.005	47.645	0.158	0.158	0.000	0.000	0.000	0.000
126	A	483	ASP	-1	-0.732	-0.848	50.581	-5.685	-5.685	0.000	0.000	0.000	0.000
127	A	484	SER	0	-0.023	-0.013	50.942	0.024	0.024	0.000	0.000	0.000	0.000
128	A	485	ILE	0	-0.045	-0.023	46.290	-0.062	-0.062	0.000	0.000	0.000	0.000
129	A	486	LYS	1	0.845	0.955	50.465	5.737	5.737	0.000	0.000	0.000	0.000
130	A	487	MET	0	0.028	0.003	53.317	0.016	0.016	0.000	0.000	0.000	0.000
131	A	488	GLU	-1	-0.870	-0.928	48.199	-6.441	-6.441	0.000	0.000	0.000	0.000
132	A	489	ILE	0	-0.018	-0.019	47.885	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	490	VAL	0	-0.056	-0.031	51.176	0.028	0.028	0.000	0.000	0.000	0.000
134	A	491	ASP	-1	-0.820	-0.889	54.154	-5.562	-5.562	0.000	0.000	0.000	0.000
135	A	492	HIS	0	-0.003	0.002	49.377	0.013	0.013	0.000	0.000	0.000	0.000
136	A	493	ALA	0	-0.022	-0.024	48.835	-0.078	-0.078	0.000	0.000	0.000	0.000
137	A	494	LEU	0	-0.010	0.015	50.406	-0.024	-0.024	0.000	0.000	0.000	0.000
138	A	495	HIS	0	0.075	0.032	53.841	-0.064	-0.064	0.000	0.000	0.000	0.000
139	A	496	ALA	0	0.006	0.019	48.557	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	497	LEU	0	-0.015	-0.027	48.054	-0.059	-0.059	0.000	0.000	0.000	0.000
141	A	498	THR	0	0.006	-0.009	51.170	0.046	0.046	0.000	0.000	0.000	0.000
142	A	499	ASP	-1	-0.876	-0.945	53.155	-5.689	-5.689	0.000	0.000	0.000	0.000
143	A	500	GLU	-1	-0.868	-0.934	48.082	-6.399	-6.399	0.000	0.000	0.000	0.000
144	A	501	VAL	0	-0.117	-0.059	47.897	-0.086	-0.086	0.000	0.000	0.000	0.000
145	A	502	ILE	0	-0.026	-0.027	50.592	0.039	0.039	0.000	0.000	0.000	0.000
146	A	503	ILE	0	0.032	0.013	54.071	0.046	0.046	0.000	0.000	0.000	0.000
147	A	504	PRO	0	-0.006	0.024	51.953	0.066	0.066	0.000	0.000	0.000	0.000
148	A	505	HIS	1	0.844	0.911	48.616	6.399	6.399	0.000	0.000	0.000	0.000
149	A	506	SER	0	0.006	0.000	52.977	0.053	0.053	0.000	0.000	0.000	0.000
150	A	507	GLY	0	0.017	0.009	56.311	0.039	0.039	0.000	0.000	0.000	0.000
151	A	508	TRP	0	-0.019	-0.009	58.297	0.080	0.080	0.000	0.000	0.000	0.000
152	A	509	GLU	-1	-0.809	-0.893	59.876	-4.982	-4.982	0.000	0.000	0.000	0.000
153	A	510	ARG	1	0.815	0.881	56.628	5.427	5.427	0.000	0.000	0.000	0.000
154	A	511	GLU	-1	-0.803	-0.891	50.670	-6.222	-6.222	0.000	0.000	0.000	0.000
155	A	512	PRO	0	-0.043	-0.027	53.311	0.043	0.043	0.000	0.000	0.000	0.000
156	A	513	ASN	0	-0.009	-0.021	49.272	-0.022	-0.022	0.000	0.000	0.000	0.000
157	A	514	GLU	-1	-0.861	-0.908	45.709	-6.758	-6.758	0.000	0.000	0.000	0.000
158	A	515	ASP	-1	-0.807	-0.884	45.292	-6.779	-6.779	0.000	0.000	0.000	0.000
159	A	516	CYS	0	-0.104	-0.044	47.656	0.104	0.104	0.000	0.000	0.000	0.000
160	A	517	LYS	1	0.836	0.887	49.593	6.228	6.228	0.000	0.000	0.000	0.000
161	A	518	PRO	0	0.004	0.016	51.880	0.145	0.145	0.000	0.000	0.000	0.000
162	A	519	ARG	1	0.791	0.877	54.926	5.178	5.178	0.000	0.000	0.000	0.000
163	A	520	HIS	0	0.019	0.021	56.480	0.157	0.157	0.000	0.000	0.000	0.000
164	A	521	ILE	0	0.009	0.023	54.785	-0.084	-0.084	0.000	0.000	0.000	0.000
165	A	522	GLU	-1	-0.864	-0.934	50.410	-6.274	-6.274	0.000	0.000	0.000	0.000
166	A	523	TRP	0	0.036	-0.007	44.566	-0.068	-0.068	0.000	0.000	0.000	0.000
167	A	524	GLU	-1	-0.840	-0.920	48.911	-6.217	-6.217	0.000	0.000	0.000	0.000
168	A	525	SER	0	0.006	0.007	44.806	0.061	0.061	0.000	0.000	0.000	0.000
169	A	526	VAL	0	0.015	0.009	44.758	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	527	LEU	0	0.041	0.038	47.303	0.031	0.031	0.000	0.000	0.000	0.000
171	A	528	THR	0	-0.032	-0.020	49.476	0.120	0.120	0.000	0.000	0.000	0.000
172	A	529	ASN	0	-0.047	-0.038	44.217	0.139	0.139	0.000	0.000	0.000	0.000
173	A	530	THR	0	-0.002	-0.004	48.424	0.006	0.006	0.000	0.000	0.000	0.000
174	A	531	ALA	0	0.039	0.014	50.458	0.074	0.074	0.000	0.000	0.000	0.000
175	A	532	GLY	0	0.001	-0.008	51.753	0.107	0.107	0.000	0.000	0.000	0.000
176	A	533	CYS	0	-0.027	-0.009	49.271	0.011	0.011	0.000	0.000	0.000	0.000
177	A	534	LEU	0	0.034	0.016	51.227	0.068	0.068	0.000	0.000	0.000	0.000
178	A	535	ARG	1	0.918	0.985	54.612	5.781	5.781	0.000	0.000	0.000	0.000
179	A	536	ASN	0	-0.070	-0.040	50.863	0.181	0.181	0.000	0.000	0.000	0.000
180	A	537	VAL	0	-0.023	-0.014	52.982	0.046	0.046	0.000	0.000	0.000	0.000
181	A	538	SER	0	-0.010	-0.011	55.605	0.103	0.103	0.000	0.000	0.000	0.000
182	A	539	SER	0	-0.043	-0.017	58.493	0.072	0.072	0.000	0.000	0.000	0.000
183	A	540	GLU	-1	-0.913	-0.963	58.972	-5.358	-5.358	0.000	0.000	0.000	0.000
184	A	541	ARG	1	0.865	0.891	57.624	5.496	5.496	0.000	0.000	0.000	0.000
185	A	542	SER	0	0.015	0.010	63.069	-0.041	-0.041	0.000	0.000	0.000	0.000
186	A	543	GLU	-1	-0.864	-0.924	60.919	-5.257	-5.257	0.000	0.000	0.000	0.000
187	A	544	ALA	0	0.070	0.039	59.149	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	545	ARG	1	0.896	0.948	60.808	4.915	4.915	0.000	0.000	0.000	0.000
189	A	546	ARG	1	0.881	0.955	63.294	4.672	4.672	0.000	0.000	0.000	0.000
190	A	547	LYS	1	0.825	0.885	58.595	5.426	5.426	0.000	0.000	0.000	0.000
191	A	548	LEU	0	-0.004	-0.006	57.266	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	549	ARG	1	0.790	0.866	60.674	4.819	4.819	0.000	0.000	0.000	0.000
193	A	550	GLU	-1	-0.898	-0.953	63.508	-4.714	-4.714	0.000	0.000	0.000	0.000
194	A	551	CYS	0	-0.101	-0.040	57.694	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	552	ASP	-1	-0.851	-0.935	61.166	-4.981	-4.981	0.000	0.000	0.000	0.000
196	A	553	GLY	0	0.039	0.026	60.550	-0.095	-0.095	0.000	0.000	0.000	0.000
197	A	554	LEU	0	-0.038	-0.007	57.085	-0.029	-0.029	0.000	0.000	0.000	0.000
198	A	555	VAL	0	-0.023	-0.027	60.252	-0.021	-0.021	0.000	0.000	0.000	0.000
199	A	556	ASP	-1	-0.805	-0.920	63.227	-4.873	-4.873	0.000	0.000	0.000	0.000
200	A	557	ALA	0	0.029	0.016	58.895	0.015	0.015	0.000	0.000	0.000	0.000
201	A	558	LEU	0	-0.011	-0.013	57.433	-0.043	-0.043	0.000	0.000	0.000	0.000
202	A	559	ILE	0	-0.033	-0.024	60.614	0.007	0.007	0.000	0.000	0.000	0.000
203	A	560	PHE	0	-0.001	0.013	60.103	0.036	0.036	0.000	0.000	0.000	0.000
204	A	561	ILE	0	0.033	0.013	56.237	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	562	VAL	0	-0.021	-0.011	59.905	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	563	GLN	0	-0.051	-0.032	62.107	0.005	0.005	0.000	0.000	0.000	0.000
207	A	564	ALA	0	-0.007	0.010	60.231	0.038	0.038	0.000	0.000	0.000	0.000
208	A	565	GLU	-1	-0.885	-0.945	57.102	-5.570	-5.570	0.000	0.000	0.000	0.000
209	A	566	ILE	0	0.004	0.006	60.616	0.031	0.031	0.000	0.000	0.000	0.000
210	A	567	GLY	0	-0.035	-0.022	64.129	0.069	0.069	0.000	0.000	0.000	0.000
211	A	568	GLN	0	-0.035	-0.024	58.157	0.121	0.121	0.000	0.000	0.000	0.000
212	A	569	LYS	1	0.803	0.911	61.116	4.846	4.846	0.000	0.000	0.000	0.000
213	A	570	ASP	-1	-0.664	-0.786	57.807	-5.575	-5.575	0.000	0.000	0.000	0.000
214	A	571	SER	0	-0.052	-0.046	60.295	0.117	0.117	0.000	0.000	0.000	0.000
215	A	572	ASP	-1	-0.796	-0.872	58.817	-5.179	-5.179	0.000	0.000	0.000	0.000
216	A	573	SER	0	-0.011	-0.018	54.394	-0.107	-0.107	0.000	0.000	0.000	0.000
217	A	574	LYS	1	0.829	0.884	51.298	6.033	6.033	0.000	0.000	0.000	0.000
218	A	575	LEU	0	0.066	0.043	53.278	0.006	0.006	0.000	0.000	0.000	0.000
219	A	576	VAL	0	0.068	0.043	54.743	0.070	0.070	0.000	0.000	0.000	0.000
220	A	577	GLU	-1	-0.845	-0.913	56.284	-5.695	-5.695	0.000	0.000	0.000	0.000
221	A	578	ASN	0	-0.058	-0.036	52.003	0.122	0.122	0.000	0.000	0.000	0.000
222	A	579	CYS	0	0.006	0.009	56.393	0.036	0.036	0.000	0.000	0.000	0.000
223	A	580	VAL	0	0.027	0.013	58.713	0.087	0.087	0.000	0.000	0.000	0.000
224	A	581	CYS	0	-0.098	-0.046	58.684	0.086	0.086	0.000	0.000	0.000	0.000
225	A	582	LEU	0	-0.008	0.006	57.086	0.055	0.055	0.000	0.000	0.000	0.000
226	A	583	LEU	0	0.049	0.026	60.265	0.075	0.075	0.000	0.000	0.000	0.000
227	A	584	ARG	1	0.882	0.957	60.564	5.259	5.259	0.000	0.000	0.000	0.000
228	A	585	ASN	0	-0.042	-0.024	59.522	0.134	0.134	0.000	0.000	0.000	0.000
229	A	586	LEU	0	0.008	0.005	61.310	0.060	0.060	0.000	0.000	0.000	0.000
230	A	587	SER	0	0.015	-0.007	64.942	0.102	0.102	0.000	0.000	0.000	0.000
231	A	588	TYR	0	-0.044	-0.009	66.728	0.093	0.093	0.000	0.000	0.000	0.000
232	A	589	GLN	0	-0.087	-0.065	68.566	0.028	0.028	0.000	0.000	0.000	0.000
233	A	590	VAL	0	0.066	0.051	70.151	0.030	0.030	0.000	0.000	0.000	0.000
234	A	591	HIS	0	0.018	0.014	71.481	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	592	ARG	1	0.920	0.949	73.561	4.362	4.362	0.000	0.000	0.000	0.000
236	A	593	GLU	-1	-0.845	-0.918	67.872	-4.755	-4.755	0.000	0.000	0.000	0.000
237	A	594	ILE	0	-0.024	0.011	70.028	-0.066	-0.066	0.000	0.000	0.000	0.000
238	A	595	PRO	0	-0.012	-0.006	69.667	0.051	0.051	0.000	0.000	0.000	0.000
239	A	596	GLN	0	-0.034	-0.017	72.409	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	597	ALA	0	-0.015	-0.007	75.792	0.018	0.018	0.000	0.000	0.000	0.000
241	A	598	GLU	-1	-0.899	-0.950	77.302	-4.041	-4.041	0.000	0.000	0.000	0.000
242	A	599	ARG	0	0.055	0.048	74.877	0.333	0.333	0.000	0.000	0.000	0.000
243	A	645	SER	0	0.001	-0.016	77.825	0.014	0.014	0.000	0.000	0.000	0.000
244	A	646	PRO	0	-0.034	-0.019	73.999	0.014	0.014	0.000	0.000	0.000	0.000
245	A	647	ALA	0	0.019	0.027	73.559	-0.026	-0.026	0.000	0.000	0.000	0.000
246	A	648	ARG	1	0.991	0.984	69.077	4.523	4.523	0.000	0.000	0.000	0.000
247	A	649	GLY	0	0.084	0.050	66.129	0.029	0.029	0.000	0.000	0.000	0.000
248	A	650	TYR	0	-0.007	-0.027	67.173	0.050	0.050	0.000	0.000	0.000	0.000
249	A	651	GLU	-1	-0.877	-0.942	68.218	-4.292	-4.292	0.000	0.000	0.000	0.000
250	A	652	LEU	0	-0.020	-0.001	67.133	0.075	0.075	0.000	0.000	0.000	0.000
251	A	653	LEU	0	-0.035	-0.015	65.819	0.007	0.007	0.000	0.000	0.000	0.000
252	A	654	PHE	0	-0.028	-0.013	69.753	0.016	0.016	0.000	0.000	0.000	0.000
253	A	655	GLN	0	-0.012	0.003	72.738	0.126	0.126	0.000	0.000	0.000	0.000
254	A	656	PRO	0	-0.009	-0.030	73.731	-0.036	-0.036	0.000	0.000	0.000	0.000
255	A	657	GLU	-1	-0.840	-0.918	70.439	-4.466	-4.466	0.000	0.000	0.000	0.000
256	A	658	VAL	0	0.053	0.034	67.574	-0.035	-0.035	0.000	0.000	0.000	0.000
257	A	659	VAL	0	-0.014	-0.005	70.233	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	660	ARG	1	0.883	0.941	72.927	4.234	4.234	0.000	0.000	0.000	0.000
259	A	661	ILE	0	0.048	0.045	66.219	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	662	TYR	0	0.044	0.020	66.079	-0.053	-0.053	0.000	0.000	0.000	0.000
261	A	663	ILE	0	-0.010	-0.017	69.437	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	664	SER	0	-0.084	-0.043	69.102	0.006	0.006	0.000	0.000	0.000	0.000
263	A	665	LEU	0	0.075	0.031	63.978	-0.022	-0.022	0.000	0.000	0.000	0.000
264	A	666	LEU	0	-0.078	-0.046	67.377	-0.033	-0.033	0.000	0.000	0.000	0.000
265	A	667	LYS	1	0.871	0.967	69.844	4.339	4.339	0.000	0.000	0.000	0.000
266	A	668	GLU	-1	-0.869	-0.946	66.636	-4.644	-4.644	0.000	0.000	0.000	0.000
267	A	669	SER	0	-0.017	-0.007	62.549	-0.063	-0.063	0.000	0.000	0.000	0.000
268	A	670	LYS	1	0.793	0.868	62.747	4.926	4.926	0.000	0.000	0.000	0.000
269	A	671	THR	0	-0.021	-0.027	58.344	-0.037	-0.037	0.000	0.000	0.000	0.000
270	A	672	PRO	0	-0.017	-0.015	60.549	0.037	0.037	0.000	0.000	0.000	0.000
271	A	673	ALA	0	0.015	0.003	59.233	0.065	0.065	0.000	0.000	0.000	0.000
272	A	674	ILE	0	0.023	0.022	59.014	0.024	0.024	0.000	0.000	0.000	0.000
273	A	675	LEU	0	0.001	0.023	62.658	0.083	0.083	0.000	0.000	0.000	0.000
274	A	676	GLU	-1	-0.898	-0.964	62.587	-5.062	-5.062	0.000	0.000	0.000	0.000
275	A	677	ALA	0	-0.047	-0.029	62.546	0.060	0.060	0.000	0.000	0.000	0.000
276	A	678	SER	0	0.021	0.004	64.699	0.049	0.049	0.000	0.000	0.000	0.000
277	A	679	ALA	0	-0.002	0.001	67.475	0.075	0.075	0.000	0.000	0.000	0.000
278	A	680	GLY	0	0.043	0.015	67.931	0.066	0.066	0.000	0.000	0.000	0.000
279	A	681	ALA	0	-0.012	-0.003	67.133	0.035	0.035	0.000	0.000	0.000	0.000
280	A	682	ILE	0	0.020	0.011	69.047	0.067	0.067	0.000	0.000	0.000	0.000
281	A	683	GLN	0	0.003	0.007	71.656	0.046	0.046	0.000	0.000	0.000	0.000
282	A	684	ASN	0	-0.058	-0.030	67.635	0.087	0.087	0.000	0.000	0.000	0.000
283	A	685	LEU	0	0.002	0.004	71.189	0.057	0.057	0.000	0.000	0.000	0.000
284	A	686	CYS	0	-0.087	-0.040	74.053	0.085	0.085	0.000	0.000	0.000	0.000
285	A	687	ALA	0	0.030	0.025	74.948	0.067	0.067	0.000	0.000	0.000	0.000
286	A	688	GLY	0	0.000	0.017	76.856	0.034	0.034	0.000	0.000	0.000	0.000
287	A	689	ARG	1	0.853	0.910	78.312	3.857	3.857	0.000	0.000	0.000	0.000
288	A	690	TRP	0	0.032	0.025	74.565	0.028	0.028	0.000	0.000	0.000	0.000
289	A	691	THR	0	-0.045	-0.054	81.363	0.041	0.041	0.000	0.000	0.000	0.000
290	A	692	TYR	0	0.062	0.027	77.856	0.026	0.026	0.000	0.000	0.000	0.000
291	A	693	GLY	0	0.046	0.031	78.788	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	694	ARG	1	0.882	0.945	79.639	3.808	3.808	0.000	0.000	0.000	0.000
293	A	695	TYR	0	-0.008	-0.003	81.097	0.042	0.042	0.000	0.000	0.000	0.000
294	A	696	ILE	0	0.016	0.014	75.313	0.013	0.013	0.000	0.000	0.000	0.000
295	A	697	ARG	1	0.816	0.861	79.263	3.973	3.973	0.000	0.000	0.000	0.000
296	A	698	SER	0	-0.072	-0.033	81.153	0.046	0.046	0.000	0.000	0.000	0.000
297	A	699	ALA	0	-0.032	-0.012	80.073	0.026	0.026	0.000	0.000	0.000	0.000
298	A	700	LEU	0	0.006	-0.009	75.776	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	701	ARG	1	0.781	0.876	79.900	3.845	3.845	0.000	0.000	0.000	0.000
300	A	702	GLN	0	0.023	0.019	82.193	0.069	0.069	0.000	0.000	0.000	0.000
301	A	703	GLU	-1	-0.771	-0.870	82.138	-3.877	-3.877	0.000	0.000	0.000	0.000
302	A	704	LYS	1	0.947	0.957	79.207	3.936	3.936	0.000	0.000	0.000	0.000
303	A	705	ALA	0	-0.011	0.010	77.572	-0.062	-0.062	0.000	0.000	0.000	0.000
304	A	706	LEU	0	0.038	0.018	77.749	-0.043	-0.043	0.000	0.000	0.000	0.000
305	A	707	SER	0	-0.013	0.006	79.141	-0.041	-0.041	0.000	0.000	0.000	0.000
306	A	708	ALA	0	0.012	-0.005	74.304	-0.032	-0.032	0.000	0.000	0.000	0.000
307	A	709	ILE	0	0.005	-0.001	74.085	-0.063	-0.063	0.000	0.000	0.000	0.000
308	A	710	ALA	0	0.002	-0.004	75.186	-0.033	-0.033	0.000	0.000	0.000	0.000
309	A	711	ASP	-1	-0.851	-0.911	74.507	-4.342	-4.342	0.000	0.000	0.000	0.000
310	A	712	LEU	0	0.003	0.015	69.663	-0.056	-0.056	0.000	0.000	0.000	0.000
311	A	713	LEU	0	-0.076	-0.041	71.767	-0.047	-0.047	0.000	0.000	0.000	0.000
312	A	714	THR	0	-0.069	-0.039	73.972	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	715	ASN	0	-0.004	0.003	66.720	-0.084	-0.084	0.000	0.000	0.000	0.000
314	A	716	GLU	-1	-0.873	-0.933	64.422	-5.004	-5.004	0.000	0.000	0.000	0.000
315	A	717	HIS	0	-0.002	-0.005	61.683	-0.058	-0.058	0.000	0.000	0.000	0.000
316	A	718	GLU	-1	-0.736	-0.825	66.318	-4.720	-4.720	0.000	0.000	0.000	0.000
317	A	719	ARG	1	0.890	0.948	59.191	5.349	5.349	0.000	0.000	0.000	0.000
318	A	720	VAL	0	-0.019	-0.001	65.685	0.028	0.028	0.000	0.000	0.000	0.000
319	A	721	VAL	0	0.038	0.032	68.123	0.068	0.068	0.000	0.000	0.000	0.000
320	A	722	LYS	1	0.872	0.932	68.743	4.745	4.745	0.000	0.000	0.000	0.000
321	A	723	ALA	0	0.011	0.005	68.209	0.055	0.055	0.000	0.000	0.000	0.000
322	A	724	ALA	0	0.033	0.021	70.369	0.053	0.053	0.000	0.000	0.000	0.000
323	A	725	SER	0	-0.008	0.008	73.180	0.092	0.092	0.000	0.000	0.000	0.000
324	A	726	GLY	0	0.006	0.000	73.606	0.059	0.059	0.000	0.000	0.000	0.000
325	A	727	ALA	0	-0.027	-0.018	73.308	0.050	0.050	0.000	0.000	0.000	0.000
326	A	728	LEU	0	0.009	-0.011	75.178	0.065	0.065	0.000	0.000	0.000	0.000
327	A	729	ARG	1	0.900	0.954	74.792	4.298	4.298	0.000	0.000	0.000	0.000
328	A	730	ASN	0	-0.027	-0.027	75.554	0.077	0.077	0.000	0.000	0.000	0.000
329	A	731	LEU	0	0.001	0.000	78.011	0.041	0.041	0.000	0.000	0.000	0.000
330	A	732	ALA	0	0.000	0.009	80.877	0.059	0.059	0.000	0.000	0.000	0.000
331	A	733	VAL	0	0.030	0.024	81.894	0.053	0.053	0.000	0.000	0.000	0.000
332	A	734	ASP	-1	-0.763	-0.844	84.724	-3.794	-3.794	0.000	0.000	0.000	0.000
333	A	735	ALA	0	-0.013	-0.003	85.851	0.016	0.016	0.000	0.000	0.000	0.000
334	A	736	ARG	1	0.901	0.949	87.174	3.711	3.711	0.000	0.000	0.000	0.000
335	A	737	ASN	0	0.025	0.012	88.850	0.048	0.048	0.000	0.000	0.000	0.000
336	A	738	LYS	1	0.918	0.952	88.984	3.455	3.455	0.000	0.000	0.000	0.000
337	A	739	GLU	-1	-0.821	-0.899	89.608	-3.579	-3.579	0.000	0.000	0.000	0.000
338	A	740	LEU	0	-0.058	-0.020	86.241	-0.031	-0.031	0.000	0.000	0.000	0.000
339	A	741	ILE	0	0.017	0.001	83.186	-0.040	-0.040	0.000	0.000	0.000	0.000
340	A	742	GLY	0	0.024	0.013	85.042	-0.036	-0.036	0.000	0.000	0.000	0.000
341	A	743	LYS	1	0.846	0.908	85.970	3.721	3.721	0.000	0.000	0.000	0.000
342	A	744	HIS	0	-0.056	-0.046	81.894	-0.043	-0.043	0.000	0.000	0.000	0.000
343	A	745	ALA	0	0.006	0.006	81.058	-0.047	-0.047	0.000	0.000	0.000	0.000
344	A	746	ILE	0	0.006	0.013	81.639	-0.043	-0.043	0.000	0.000	0.000	0.000
345	A	747	PRO	0	0.013	0.001	83.451	-0.021	-0.021	0.000	0.000	0.000	0.000
346	A	748	ASN	0	-0.003	-0.006	78.058	0.013	0.013	0.000	0.000	0.000	0.000
347	A	749	LEU	0	-0.004	0.004	77.980	-0.054	-0.054	0.000	0.000	0.000	0.000
348	A	750	VAL	0	0.033	0.026	79.882	-0.033	-0.033	0.000	0.000	0.000	0.000
349	A	751	LYS	1	0.935	0.985	78.802	4.007	4.007	0.000	0.000	0.000	0.000
350	A	752	ASN	0	-0.012	-0.028	74.705	-0.075	-0.075	0.000	0.000	0.000	0.000
351	A	753	LEU	0	0.016	0.030	76.594	-0.048	-0.048	0.000	0.000	0.000	0.000
352	A	754	PRO	0	0.016	0.020	77.386	0.007	0.007	0.000	0.000	0.000	0.000
353	A	755	GLY	0	0.039	0.009	78.917	0.051	0.051	0.000	0.000	0.000	0.000
354	A	756	GLY	0	-0.001	-0.010	80.556	0.059	0.059	0.000	0.000	0.000	0.000
355	A	757	GLN	0	0.014	0.007	80.096	-0.048	-0.048	0.000	0.000	0.000	0.000
356	A	758	GLN	0	-0.048	-0.016	74.189	0.003	0.003	0.000	0.000	0.000	0.000
357	A	759	ASN	0	0.042	0.010	72.843	-0.030	-0.030	0.000	0.000	0.000	0.000
358	A	760	SER	0	0.035	0.025	70.936	0.005	0.005	0.000	0.000	0.000	0.000
359	A	761	SER	0	0.021	0.006	72.150	-0.040	-0.040	0.000	0.000	0.000	0.000
360	A	762	TRP	0	-0.047	-0.034	74.809	0.040	0.040	0.000	0.000	0.000	0.000
361	A	763	ASN	0	-0.069	-0.044	69.628	-0.028	-0.028	0.000	0.000	0.000	0.000
362	A	764	PHE	0	-0.020	0.009	69.939	-0.056	-0.056	0.000	0.000	0.000	0.000
363	A	765	SER	0	-0.001	-0.019	68.473	0.049	0.049	0.000	0.000	0.000	0.000
364	A	766	GLU	-1	-0.726	-0.840	70.598	-4.352	-4.352	0.000	0.000	0.000	0.000
365	A	767	ASP	-1	-0.880	-0.950	70.026	-4.547	-4.547	0.000	0.000	0.000	0.000
366	A	768	THR	0	-0.086	-0.071	69.774	0.013	0.013	0.000	0.000	0.000	0.000
367	A	769	VAL	0	0.026	0.017	72.494	0.055	0.055	0.000	0.000	0.000	0.000
368	A	770	ILE	0	0.037	0.008	75.582	0.064	0.064	0.000	0.000	0.000	0.000
369	A	771	SER	0	-0.060	-0.006	73.754	0.066	0.066	0.000	0.000	0.000	0.000
370	A	772	ILE	0	0.001	-0.007	74.809	0.046	0.046	0.000	0.000	0.000	0.000
371	A	773	LEU	0	0.009	0.008	78.018	0.056	0.056	0.000	0.000	0.000	0.000
372	A	774	ASN	0	0.008	-0.003	78.235	0.095	0.095	0.000	0.000	0.000	0.000
373	A	775	THR	0	-0.032	-0.023	77.746	0.044	0.044	0.000	0.000	0.000	0.000
374	A	776	ILE	0	0.008	0.007	80.826	0.044	0.044	0.000	0.000	0.000	0.000
375	A	777	ASN	0	0.022	0.014	83.730	0.082	0.082	0.000	0.000	0.000	0.000
376	A	778	GLU	-1	-0.898	-0.953	82.832	-3.818	-3.818	0.000	0.000	0.000	0.000
377	A	779	VAL	0	-0.058	-0.029	83.230	0.042	0.042	0.000	0.000	0.000	0.000
378	A	780	ILE	0	-0.028	-0.021	86.048	0.047	0.047	0.000	0.000	0.000	0.000
379	A	781	ALA	0	0.027	0.034	88.342	0.055	0.055	0.000	0.000	0.000	0.000
380	A	782	GLU	-1	-0.956	-0.974	90.222	-3.479	-3.479	0.000	0.000	0.000	0.000
381	A	783	ASN	0	-0.076	-0.058	89.234	0.057	0.057	0.000	0.000	0.000	0.000
382	A	784	LEU	0	0.061	0.033	92.591	-0.023	-0.023	0.000	0.000	0.000	0.000
383	A	785	GLU	-1	-0.795	-0.887	93.724	-3.362	-3.362	0.000	0.000	0.000	0.000
384	A	786	ALA	0	0.032	0.019	88.639	-0.025	-0.025	0.000	0.000	0.000	0.000
385	A	787	ALA	0	0.001	0.000	89.988	-0.029	-0.029	0.000	0.000	0.000	0.000
386	A	788	LYS	1	0.801	0.904	91.908	3.304	3.304	0.000	0.000	0.000	0.000
387	A	789	LYS	1	0.851	0.921	88.327	3.650	3.650	0.000	0.000	0.000	0.000
388	A	790	LEU	0	0.012	0.019	86.338	-0.037	-0.037	0.000	0.000	0.000	0.000
389	A	791	ARG	1	0.930	0.959	89.078	3.376	3.376	0.000	0.000	0.000	0.000
390	A	792	GLU	-1	-0.884	-0.921	91.372	-3.539	-3.539	0.000	0.000	0.000	0.000
391	A	793	THR	0	-0.074	-0.061	86.122	-0.028	-0.028	0.000	0.000	0.000	0.000
392	A	794	GLN	0	-0.053	-0.038	86.699	-0.038	-0.038	0.000	0.000	0.000	0.000
393	A	795	GLY	0	0.047	0.013	85.889	-0.041	-0.041	0.000	0.000	0.000	0.000
394	A	796	ILE	0	-0.017	-0.004	86.832	-0.019	-0.019	0.000	0.000	0.000	0.000
395	A	797	GLU	-1	-0.763	-0.877	88.069	-3.633	-3.633	0.000	0.000	0.000	0.000
396	A	798	LYS	1	0.785	0.889	80.521	4.001	4.001	0.000	0.000	0.000	0.000
397	A	799	LEU	0	-0.001	0.000	84.306	-0.038	-0.038	0.000	0.000	0.000	0.000
398	A	800	VAL	0	0.000	0.002	86.021	-0.014	-0.014	0.000	0.000	0.000	0.000
399	A	801	LEU	0	-0.026	-0.008	81.708	-0.013	-0.013	0.000	0.000	0.000	0.000
400	A	802	ILE	0	-0.018	-0.018	80.638	-0.038	-0.038	0.000	0.000	0.000	0.000
401	A	803	ASN	0	-0.051	-0.034	83.089	0.021	0.021	0.000	0.000	0.000	0.000
402	A	804	LYS	1	0.859	0.924	85.829	3.641	3.641	0.000	0.000	0.000	0.000
403	A	805	SER	0	0.002	0.012	79.903	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	806	GLY	0	0.015	0.010	82.399	0.005	0.005	0.000	0.000	0.000	0.000
405	A	807	ASN	0	-0.060	-0.038	76.920	0.001	0.001	0.000	0.000	0.000	0.000
406	A	808	ARG	1	0.826	0.918	75.837	4.181	4.181	0.000	0.000	0.000	0.000
407	A	809	SER	0	0.026	-0.017	75.797	0.058	0.058	0.000	0.000	0.000	0.000
408	A	810	GLU	-1	-0.872	-0.942	77.975	-3.983	-3.983	0.000	0.000	0.000	0.000
409	A	811	LYS	1	0.844	0.918	73.613	4.425	4.425	0.000	0.000	0.000	0.000
410	A	812	GLU	-1	-0.815	-0.902	76.770	-4.216	-4.216	0.000	0.000	0.000	0.000
411	A	813	VAL	0	0.031	0.021	79.445	0.041	0.041	0.000	0.000	0.000	0.000
412	A	814	ARG	1	0.964	0.990	82.580	3.945	3.945	0.000	0.000	0.000	0.000
413	A	815	ALA	0	-0.013	-0.008	80.595	0.039	0.039	0.000	0.000	0.000	0.000
414	A	816	ALA	0	0.018	-0.002	82.657	0.033	0.033	0.000	0.000	0.000	0.000
415	A	817	ALA	0	-0.003	0.005	84.639	0.044	0.044	0.000	0.000	0.000	0.000
416	A	818	LEU	0	-0.018	-0.008	84.126	0.050	0.050	0.000	0.000	0.000	0.000
417	A	819	VAL	0	0.009	0.010	84.544	0.041	0.041	0.000	0.000	0.000	0.000
418	A	820	LEU	0	-0.014	-0.002	87.673	0.046	0.046	0.000	0.000	0.000	0.000
419	A	821	GLN	0	-0.002	-0.006	90.515	0.063	0.063	0.000	0.000	0.000	0.000
420	A	822	THR	0	-0.029	-0.024	89.134	0.057	0.057	0.000	0.000	0.000	0.000
421	A	823	ILE	0	-0.030	-0.018	89.526	0.040	0.040	0.000	0.000	0.000	0.000
422	A	824	TRP	0	0.003	0.005	93.280	0.044	0.044	0.000	0.000	0.000	0.000
423	A	825	GLY	0	0.039	0.034	95.538	0.050	0.050	0.000	0.000	0.000	0.000
424	A	826	TYR	0	-0.013	-0.012	93.095	0.073	0.073	0.000	0.000	0.000	0.000
425	A	827	LYS	1	0.957	0.966	98.601	3.047	3.047	0.000	0.000	0.000	0.000
426	A	828	GLU	-1	-0.916	-0.979	99.424	-3.261	-3.261	0.000	0.000	0.000	0.000
427	A	829	LEU	0	0.021	0.010	94.252	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	830	ARG	1	0.865	0.944	97.918	3.223	3.223	0.000	0.000	0.000	0.000
429	A	831	LYS	1	0.865	0.940	99.754	3.119	3.119	0.000	0.000	0.000	0.000
430	A	832	PRO	0	-0.020	-0.025	98.549	0.018	0.018	0.000	0.000	0.000	0.000
431	A	833	LEU	0	0.063	0.047	94.499	0.004	0.004	0.000	0.000	0.000	0.000
432	A	834	GLU	-1	-0.850	-0.948	98.639	-3.153	-3.153	0.000	0.000	0.000	0.000
433	A	835	LYS	1	0.852	0.935	102.010	3.171	3.171	0.000	0.000	0.000	0.000
434	A	836	GLU	-1	-0.915	-0.955	96.029	-3.397	-3.397	0.000	0.000	0.000	0.000
435	A	837	GLY	0	-0.015	0.005	100.219	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	838	TRP	0	-0.062	-0.023	92.806	-0.011	-0.011	0.000	0.000	0.000	0.000
437	A	839	LYS	1	0.858	0.889	98.429	3.341	3.341	0.000	0.000	0.000	0.000
438	A	840	LYS	0	0.002	0.001	95.013	-0.031	-0.031	0.000	0.000	0.000	0.000
439	A	841	SER	0	0.001	0.003	95.705	-0.035	-0.035	0.000	0.000	0.000	0.000
440	A	842	ASP	-1	-0.768	-0.858	94.649	-3.385	-3.385	0.000	0.000	0.000	0.000
441	A	843	PHE	0	-0.039	-0.025	91.346	-0.046	-0.046	0.000	0.000	0.000	0.000
442	A	844	GLN	0	-0.011	-0.004	91.229	-0.018	-0.018	0.000	0.000	0.000	0.000
443	A	845	VAL	0	-0.042	-0.023	87.114	-0.047	-0.047	0.000	0.000	0.000	0.000
444	A	846	ASN	-1	-0.892	-0.942	85.504	-3.748	-3.748	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:358:PRO)