FMO DATABASE

FMODB ID: K23L3

Calculation Name: 3NMZ-A-Xray372

Preferred Name: Adenomatous polyposis coli protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3NMZ

Chain ID: A

ChEMBL ID: CHEMBL3233

UniProt ID: P25054

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	411
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6644638.857385
FMO2-HF: Nuclear repulsion	6479811.745186
FMO2-HF: Total energy	-164827.112199
FMO2-MP2: Total energy	-165289.216186

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:326:ASP)

Summations of interaction energy for fragment #1(A:326:ASP)

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.
26.259	29.34	-0.009	-1.376	-1.695	0.003

Interaction energy analysis for fragmet #1(A:326:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.915 / q_NPA : -0.959

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	328	ASP	-1	-0.839	-0.933	3.674	27.885	30.622	-0.006	-1.351	-1.379	0.003
4	A	329	ASP	-1	-0.908	-0.966	5.258	31.630	31.806	-0.001	-0.006	-0.169	0.000
5	A	330	MET	0	-0.042	-0.014	7.732	-3.812	-3.812	0.000	0.000	0.000	0.000
6	A	331	SER	0	0.014	-0.019	7.623	-3.085	-3.085	0.000	0.000	0.000	0.000
7	A	332	ARG	1	0.884	0.936	9.202	-29.053	-29.053	0.000	0.000	0.000	0.000
8	A	333	THR	0	-0.016	-0.007	11.080	-2.255	-2.255	0.000	0.000	0.000	0.000
9	A	334	LEU	0	0.018	0.003	11.658	-1.534	-1.534	0.000	0.000	0.000	0.000
10	A	335	LEU	0	-0.011	0.003	13.906	-1.176	-1.176	0.000	0.000	0.000	0.000
11	A	336	ALA	0	-0.021	-0.010	15.677	-1.038	-1.038	0.000	0.000	0.000	0.000
12	A	337	MET	0	-0.019	-0.012	17.459	-0.550	-0.550	0.000	0.000	0.000	0.000
13	A	338	SER	0	0.000	-0.030	18.385	-0.686	-0.686	0.000	0.000	0.000	0.000
14	A	339	SER	0	-0.046	0.004	20.117	-0.749	-0.749	0.000	0.000	0.000	0.000
15	A	340	SER	0	-0.005	-0.030	21.762	-0.444	-0.444	0.000	0.000	0.000	0.000
16	A	341	GLN	0	-0.001	-0.023	24.808	-0.098	-0.098	0.000	0.000	0.000	0.000
17	A	342	ASP	-1	-0.799	-0.899	27.133	9.753	9.753	0.000	0.000	0.000	0.000
18	A	343	SER	0	-0.070	0.007	23.086	-0.137	-0.137	0.000	0.000	0.000	0.000
19	A	344	CYS	0	-0.002	-0.004	22.863	0.605	0.605	0.000	0.000	0.000	0.000
20	A	345	ILE	0	0.016	0.017	23.893	0.254	0.254	0.000	0.000	0.000	0.000
21	A	346	SER	0	0.047	0.007	24.653	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	347	MET	0	-0.025	0.015	19.509	0.528	0.528	0.000	0.000	0.000	0.000
23	A	348	ARG	1	0.828	0.911	21.760	-10.934	-10.934	0.000	0.000	0.000	0.000
24	A	349	GLN	0	-0.039	-0.025	23.097	0.070	0.070	0.000	0.000	0.000	0.000
25	A	350	SER	0	-0.040	-0.007	21.751	-0.182	-0.182	0.000	0.000	0.000	0.000
26	A	351	GLY	0	-0.017	0.011	21.364	0.424	0.424	0.000	0.000	0.000	0.000
27	A	352	CYS	0	-0.017	-0.018	17.556	0.897	0.897	0.000	0.000	0.000	0.000
28	A	353	LEU	0	0.037	0.014	16.786	0.789	0.789	0.000	0.000	0.000	0.000
29	A	354	PRO	0	0.051	0.026	17.377	0.378	0.378	0.000	0.000	0.000	0.000
30	A	355	LEU	0	0.019	0.007	13.817	0.876	0.876	0.000	0.000	0.000	0.000
31	A	356	LEU	0	-0.023	-0.021	12.516	1.584	1.584	0.000	0.000	0.000	0.000
32	A	357	ILE	0	0.025	0.019	13.080	0.580	0.580	0.000	0.000	0.000	0.000
33	A	358	GLN	0	-0.052	-0.031	11.609	-0.918	-0.918	0.000	0.000	0.000	0.000
34	A	359	LEU	0	0.025	0.012	7.227	1.354	1.354	0.000	0.000	0.000	0.000
35	A	360	LEU	0	-0.015	-0.014	8.940	0.858	0.858	0.000	0.000	0.000	0.000
36	A	361	HIS	0	-0.089	-0.068	11.702	-0.784	-0.784	0.000	0.000	0.000	0.000
37	A	362	GLY	0	0.018	0.021	11.299	0.465	0.465	0.000	0.000	0.000	0.000
38	A	363	ASN	0	-0.030	-0.041	12.331	-0.060	-0.060	0.000	0.000	0.000	0.000
39	A	364	ASP	-1	-0.920	-0.950	14.615	17.140	17.140	0.000	0.000	0.000	0.000
40	A	365	LYN	0	-0.095	-0.029	9.883	0.770	0.770	0.000	0.000	0.000	0.000
41	A	366	ASP	-1	-0.846	-0.928	13.978	15.594	15.594	0.000	0.000	0.000	0.000
42	A	367	SER	0	-0.083	-0.050	14.597	1.297	1.297	0.000	0.000	0.000	0.000
43	A	368	VAL	0	-0.156	-0.108	14.288	-0.351	-0.351	0.000	0.000	0.000	0.000
44	A	369	LEU	0	-0.009	-0.136	10.463	0.223	0.223	0.000	0.000	0.000	0.000
45	A	370	LEU	0	0.158	0.287	8.197	-0.296	-0.296	0.000	0.000	0.000	0.000
46	A	371	GLY	0	0.009	-0.021	9.054	-0.335	-0.335	0.000	0.000	0.000	0.000
47	A	372	ASN	0	-0.040	-0.049	5.141	-4.448	-4.448	0.000	0.000	0.000	0.000
48	A	373	SER	0	0.011	0.014	6.030	4.747	4.747	0.000	0.000	0.000	0.000
49	A	374	ARG	1	0.913	0.989	7.718	-22.381	-22.381	0.000	0.000	0.000	0.000
50	A	375	GLY	0	0.032	0.017	4.220	4.409	4.484	-0.001	-0.010	-0.064	0.000
51	A	376	SER	0	0.079	0.031	4.125	-3.970	-3.877	-0.001	-0.009	-0.083	0.000
52	A	377	LYS	1	1.021	0.995	5.650	-18.393	-18.393	0.000	0.000	0.000	0.000
53	A	378	GLU	-1	-0.924	-0.953	7.243	26.446	26.446	0.000	0.000	0.000	0.000
54	A	379	ALA	0	-0.027	-0.012	5.879	-1.437	-1.437	0.000	0.000	0.000	0.000
55	A	380	ARG	1	0.781	0.879	7.764	-23.249	-23.249	0.000	0.000	0.000	0.000
56	A	381	ALA	0	0.035	0.014	10.064	-1.413	-1.413	0.000	0.000	0.000	0.000
57	A	382	ARG	1	0.919	0.972	8.371	-25.228	-25.228	0.000	0.000	0.000	0.000
58	A	383	ALA	0	0.037	0.013	10.956	-0.970	-0.970	0.000	0.000	0.000	0.000
59	A	384	SER	0	-0.011	-0.015	12.767	-1.286	-1.286	0.000	0.000	0.000	0.000
60	A	385	ALA	0	0.044	0.033	15.453	-0.910	-0.910	0.000	0.000	0.000	0.000
61	A	386	ALA	0	0.010	-0.001	15.391	-0.723	-0.723	0.000	0.000	0.000	0.000
62	A	387	LEU	0	-0.013	-0.021	16.830	-0.645	-0.645	0.000	0.000	0.000	0.000
63	A	388	HIS	0	-0.067	-0.028	18.667	-0.986	-0.986	0.000	0.000	0.000	0.000
64	A	389	ASN	0	-0.005	-0.009	19.788	-1.130	-1.130	0.000	0.000	0.000	0.000
65	A	390	ILE	0	0.004	0.003	19.125	-0.508	-0.508	0.000	0.000	0.000	0.000
66	A	391	ILE	0	-0.061	-0.012	22.059	-0.539	-0.539	0.000	0.000	0.000	0.000
67	A	392	HIS	1	0.901	0.935	24.795	-11.188	-11.188	0.000	0.000	0.000	0.000
68	A	393	SER	0	-0.029	0.003	25.913	-0.318	-0.318	0.000	0.000	0.000	0.000
69	A	394	GLN	0	-0.110	-0.047	27.397	-0.497	-0.497	0.000	0.000	0.000	0.000
70	A	395	PRO	0	0.068	0.024	29.951	-0.101	-0.101	0.000	0.000	0.000	0.000
71	A	396	ASP	-1	-0.937	-0.958	32.959	8.454	8.454	0.000	0.000	0.000	0.000
72	A	397	ASP	-1	-0.891	-0.953	33.616	8.272	8.272	0.000	0.000	0.000	0.000
73	A	398	LYS	1	0.913	0.933	34.247	-7.418	-7.418	0.000	0.000	0.000	0.000
74	A	399	ARG	1	0.984	0.998	29.850	-9.865	-9.865	0.000	0.000	0.000	0.000
75	A	400	GLY	0	0.143	0.099	30.127	0.230	0.230	0.000	0.000	0.000	0.000
76	A	401	ARG	1	0.916	0.946	30.471	-7.903	-7.903	0.000	0.000	0.000	0.000
77	A	402	ARG	1	0.865	0.933	31.095	-8.450	-8.450	0.000	0.000	0.000	0.000
78	A	403	GLU	-1	-0.767	-0.880	26.349	10.778	10.778	0.000	0.000	0.000	0.000
79	A	404	ILE	0	0.016	0.015	26.503	0.314	0.314	0.000	0.000	0.000	0.000
80	A	405	ARG	1	0.895	0.959	27.616	-8.399	-8.399	0.000	0.000	0.000	0.000
81	A	406	VAL	0	0.014	0.000	25.316	0.014	0.014	0.000	0.000	0.000	0.000
82	A	407	LEU	0	0.044	0.019	20.442	0.175	0.175	0.000	0.000	0.000	0.000
83	A	408	HIS	0	0.023	0.028	23.328	0.435	0.435	0.000	0.000	0.000	0.000
84	A	409	LEU	0	-0.030	-0.029	25.035	0.076	0.076	0.000	0.000	0.000	0.000
85	A	410	LEU	0	-0.047	-0.025	21.273	0.128	0.128	0.000	0.000	0.000	0.000
86	A	411	GLU	-1	-0.880	-0.941	19.989	12.929	12.929	0.000	0.000	0.000	0.000
87	A	412	GLN	0	-0.045	-0.017	20.961	-0.075	-0.075	0.000	0.000	0.000	0.000
88	A	413	ILE	0	-0.004	-0.005	20.650	0.039	0.039	0.000	0.000	0.000	0.000
89	A	414	ARG	1	0.879	0.936	15.926	-14.441	-14.441	0.000	0.000	0.000	0.000
90	A	415	ALA	0	0.008	0.014	17.512	0.542	0.542	0.000	0.000	0.000	0.000
91	A	416	TYR	0	0.023	0.014	19.334	0.056	0.056	0.000	0.000	0.000	0.000
92	A	417	CYS	0	-0.001	-0.004	17.666	-0.176	-0.176	0.000	0.000	0.000	0.000
93	A	418	GLU	-1	-0.799	-0.876	12.924	19.110	19.110	0.000	0.000	0.000	0.000
94	A	419	THR	0	-0.014	-0.007	16.446	0.028	0.028	0.000	0.000	0.000	0.000
95	A	420	CYS	0	-0.041	-0.018	19.526	-0.339	-0.339	0.000	0.000	0.000	0.000
96	A	421	TRP	0	-0.037	-0.018	13.840	0.312	0.312	0.000	0.000	0.000	0.000
97	A	422	GLU	-1	-0.942	-0.962	16.032	15.603	15.603	0.000	0.000	0.000	0.000
98	A	423	TRP	0	-0.037	-0.005	17.066	-0.302	-0.302	0.000	0.000	0.000	0.000
99	A	424	GLN	0	-0.040	-0.034	17.925	0.321	0.321	0.000	0.000	0.000	0.000
100	A	425	GLU	-1	-0.935	-0.979	13.795	18.011	18.011	0.000	0.000	0.000	0.000
101	A	426	ALA	0	-0.030	-0.048	16.975	-0.428	-0.428	0.000	0.000	0.000	0.000
102	A	427	HIS	0	0.004	0.000	18.705	-0.458	-0.458	0.000	0.000	0.000	0.000
103	A	428	GLU	-1	-0.978	-0.976	19.225	13.888	13.888	0.000	0.000	0.000	0.000
104	A	429	PRO	0	-0.031	-0.013	17.351	-0.185	-0.185	0.000	0.000	0.000	0.000
105	A	430	GLY	0	-0.027	-0.017	20.359	-0.435	-0.435	0.000	0.000	0.000	0.000
106	A	431	MET	0	-0.079	-0.002	16.793	-0.259	-0.259	0.000	0.000	0.000	0.000
107	A	432	ASP	-1	-0.910	-0.963	21.869	10.688	10.688	0.000	0.000	0.000	0.000
108	A	433	GLN	0	-0.055	-0.017	23.933	0.020	0.020	0.000	0.000	0.000	0.000
109	A	434	ASP	-1	-0.882	-0.921	25.229	9.668	9.668	0.000	0.000	0.000	0.000
110	A	435	LYS	1	0.889	0.919	20.420	-13.519	-13.519	0.000	0.000	0.000	0.000
111	A	436	ASN	0	-0.038	-0.026	25.578	0.104	0.104	0.000	0.000	0.000	0.000
112	A	437	PRO	0	0.063	0.066	23.665	0.257	0.257	0.000	0.000	0.000	0.000
113	A	438	MET	0	-0.044	-0.036	24.193	0.203	0.203	0.000	0.000	0.000	0.000
114	A	439	PRO	0	-0.015	-0.049	24.947	-0.264	-0.264	0.000	0.000	0.000	0.000
115	A	440	ALA	0	0.042	0.049	24.841	0.441	0.441	0.000	0.000	0.000	0.000
116	A	441	PRO	0	-0.013	0.002	22.899	-0.319	-0.319	0.000	0.000	0.000	0.000
117	A	442	VAL	0	-0.007	0.004	25.660	-0.244	-0.244	0.000	0.000	0.000	0.000
118	A	443	GLU	-1	-0.761	-0.877	28.040	9.765	9.765	0.000	0.000	0.000	0.000
119	A	444	HIS	0	0.001	-0.027	29.251	-0.114	-0.114	0.000	0.000	0.000	0.000
120	A	445	GLN	0	0.001	-0.002	26.229	-0.420	-0.420	0.000	0.000	0.000	0.000
121	A	446	ILE	0	0.022	0.017	24.804	-0.060	-0.060	0.000	0.000	0.000	0.000
122	A	447	CYS	0	0.019	0.024	28.349	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	448	PRO	0	-0.007	-0.022	31.370	-0.072	-0.072	0.000	0.000	0.000	0.000
124	A	449	ALA	0	0.029	0.021	27.579	-0.087	-0.087	0.000	0.000	0.000	0.000
125	A	450	VAL	0	0.050	0.023	27.036	0.051	0.051	0.000	0.000	0.000	0.000
126	A	451	CYS	0	-0.086	-0.019	29.268	-0.213	-0.213	0.000	0.000	0.000	0.000
127	A	452	VAL	0	0.009	-0.001	31.493	-0.180	-0.180	0.000	0.000	0.000	0.000
128	A	453	LEU	0	0.043	0.023	25.967	-0.128	-0.128	0.000	0.000	0.000	0.000
129	A	454	MET	0	-0.018	0.007	30.117	-0.145	-0.145	0.000	0.000	0.000	0.000
130	A	455	LYS	1	0.956	0.974	32.135	-7.774	-7.774	0.000	0.000	0.000	0.000
131	A	456	LEU	0	-0.030	-0.014	31.329	-0.184	-0.184	0.000	0.000	0.000	0.000
132	A	457	SER	0	-0.031	-0.009	30.705	0.002	0.002	0.000	0.000	0.000	0.000
133	A	458	PHE	0	-0.001	-0.022	32.456	0.003	0.003	0.000	0.000	0.000	0.000
134	A	459	ASP	-1	-0.889	-0.922	35.375	8.018	8.018	0.000	0.000	0.000	0.000
135	A	460	GLU	-1	-0.943	-0.993	33.493	9.041	9.041	0.000	0.000	0.000	0.000
136	A	461	GLU	-1	-0.875	-0.933	32.888	8.706	8.706	0.000	0.000	0.000	0.000
137	A	462	HIS	0	-0.061	-0.067	31.396	0.263	0.263	0.000	0.000	0.000	0.000
138	A	463	ARG	1	0.892	0.970	29.483	-8.467	-8.467	0.000	0.000	0.000	0.000
139	A	464	HIS	0	0.057	0.040	28.132	0.365	0.365	0.000	0.000	0.000	0.000
140	A	465	ALA	0	0.028	0.014	27.329	0.337	0.337	0.000	0.000	0.000	0.000
141	A	466	MET	0	-0.044	-0.035	25.276	0.436	0.436	0.000	0.000	0.000	0.000
142	A	467	ASN	0	-0.009	0.008	23.588	0.702	0.702	0.000	0.000	0.000	0.000
143	A	468	GLU	-1	-0.910	-0.943	22.863	11.563	11.563	0.000	0.000	0.000	0.000
144	A	469	LEU	0	-0.041	-0.021	20.799	0.547	0.547	0.000	0.000	0.000	0.000
145	A	470	GLY	0	0.007	0.012	18.849	0.450	0.450	0.000	0.000	0.000	0.000
146	A	471	GLY	0	0.013	-0.009	19.796	0.195	0.195	0.000	0.000	0.000	0.000
147	A	472	LEU	0	0.000	0.004	21.989	-0.054	-0.054	0.000	0.000	0.000	0.000
148	A	473	GLN	0	0.058	0.018	17.388	-0.914	-0.914	0.000	0.000	0.000	0.000
149	A	474	ALA	0	0.042	0.028	18.671	0.038	0.038	0.000	0.000	0.000	0.000
150	A	475	ILE	0	-0.029	-0.017	19.569	-0.261	-0.261	0.000	0.000	0.000	0.000
151	A	476	ALA	0	-0.014	-0.018	20.985	-0.290	-0.290	0.000	0.000	0.000	0.000
152	A	477	GLU	-1	-0.846	-0.923	15.225	16.807	16.807	0.000	0.000	0.000	0.000
153	A	478	LEU	0	0.016	0.013	19.451	-0.036	-0.036	0.000	0.000	0.000	0.000
154	A	479	LEU	0	-0.031	-0.016	21.971	-0.273	-0.273	0.000	0.000	0.000	0.000
155	A	480	GLN	0	-0.012	-0.025	17.833	-0.186	-0.186	0.000	0.000	0.000	0.000
156	A	481	VAL	0	0.029	0.016	19.017	-0.241	-0.241	0.000	0.000	0.000	0.000
157	A	482	ASP	-1	-0.744	-0.876	21.201	10.151	10.151	0.000	0.000	0.000	0.000
158	A	483	CYS	0	-0.154	-0.081	24.881	-0.482	-0.482	0.000	0.000	0.000	0.000
159	A	484	GLU	-1	-0.942	-0.985	19.451	13.883	13.883	0.000	0.000	0.000	0.000
160	A	485	MET	0	-0.046	0.012	22.819	0.074	0.074	0.000	0.000	0.000	0.000
161	A	486	TYR	0	0.026	0.022	25.174	-0.350	-0.350	0.000	0.000	0.000	0.000
162	A	487	GLY	0	0.033	0.023	28.880	-0.105	-0.105	0.000	0.000	0.000	0.000
163	A	488	LEU	0	-0.090	-0.053	29.717	-0.227	-0.227	0.000	0.000	0.000	0.000
164	A	489	THR	0	0.014	0.014	31.966	-0.299	-0.299	0.000	0.000	0.000	0.000
165	A	490	ASN	0	-0.013	-0.006	34.034	-0.138	-0.138	0.000	0.000	0.000	0.000
166	A	491	ASP	-1	-0.757	-0.855	34.834	8.070	8.070	0.000	0.000	0.000	0.000
167	A	492	HIS	0	0.009	-0.012	35.975	0.009	0.009	0.000	0.000	0.000	0.000
168	A	493	TYR	0	-0.044	-0.015	33.348	-0.059	-0.059	0.000	0.000	0.000	0.000
169	A	494	SER	0	0.005	-0.015	30.462	0.140	0.140	0.000	0.000	0.000	0.000
170	A	495	ILE	0	-0.025	-0.012	31.966	0.200	0.200	0.000	0.000	0.000	0.000
171	A	496	THR	0	-0.086	-0.061	34.007	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	497	LEU	0	0.041	0.023	26.984	0.020	0.020	0.000	0.000	0.000	0.000
173	A	498	ARG	1	0.799	0.881	28.161	-9.653	-9.653	0.000	0.000	0.000	0.000
174	A	499	ARG	1	0.932	0.964	30.515	-7.723	-7.723	0.000	0.000	0.000	0.000
175	A	500	TYR	0	-0.015	-0.022	31.598	-0.152	-0.152	0.000	0.000	0.000	0.000
176	A	501	ALA	0	0.068	0.038	26.793	0.019	0.019	0.000	0.000	0.000	0.000
177	A	502	GLY	0	0.060	0.024	28.635	0.160	0.160	0.000	0.000	0.000	0.000
178	A	503	MET	0	-0.039	-0.017	30.262	-0.099	-0.099	0.000	0.000	0.000	0.000
179	A	504	ALA	0	0.012	0.017	28.421	-0.074	-0.074	0.000	0.000	0.000	0.000
180	A	505	LEU	0	0.018	0.012	24.547	0.087	0.087	0.000	0.000	0.000	0.000
181	A	506	THR	0	-0.038	0.002	28.393	-0.045	-0.045	0.000	0.000	0.000	0.000
182	A	507	ASN	0	-0.056	-0.042	31.906	-0.155	-0.155	0.000	0.000	0.000	0.000
183	A	508	LEU	0	-0.012	-0.008	25.857	-0.101	-0.101	0.000	0.000	0.000	0.000
184	A	509	THR	0	0.014	-0.013	27.832	0.073	0.073	0.000	0.000	0.000	0.000
185	A	510	PHE	0	-0.047	-0.024	29.788	-0.119	-0.119	0.000	0.000	0.000	0.000
186	A	511	GLY	0	-0.071	-0.036	33.109	0.012	0.012	0.000	0.000	0.000	0.000
187	A	512	ASP	-1	-0.822	-0.903	27.889	10.652	10.652	0.000	0.000	0.000	0.000
188	A	513	VAL	0	-0.040	-0.038	28.743	0.175	0.175	0.000	0.000	0.000	0.000
189	A	514	ALA	0	0.048	0.024	24.463	0.190	0.190	0.000	0.000	0.000	0.000
190	A	515	ASN	0	-0.009	-0.026	24.248	0.780	0.780	0.000	0.000	0.000	0.000
191	A	516	LYS	1	0.833	0.919	24.885	-9.208	-9.208	0.000	0.000	0.000	0.000
192	A	517	ALA	0	0.024	0.018	24.254	0.078	0.078	0.000	0.000	0.000	0.000
193	A	518	THR	0	0.023	0.031	19.464	0.549	0.549	0.000	0.000	0.000	0.000
194	A	519	LEU	0	0.019	0.026	20.938	0.413	0.413	0.000	0.000	0.000	0.000
195	A	520	CYS	0	-0.048	-0.025	22.895	-0.099	-0.099	0.000	0.000	0.000	0.000
196	A	521	SER	0	-0.041	-0.041	18.930	0.237	0.237	0.000	0.000	0.000	0.000
197	A	522	MET	0	0.041	0.035	17.398	0.380	0.380	0.000	0.000	0.000	0.000
198	A	523	LYS	1	0.941	0.958	19.465	-14.091	-14.091	0.000	0.000	0.000	0.000
199	A	524	GLY	0	0.007	0.004	19.276	-0.526	-0.526	0.000	0.000	0.000	0.000
200	A	525	CYS	0	0.071	0.035	20.387	-0.622	-0.622	0.000	0.000	0.000	0.000
201	A	526	MET	0	-0.067	-0.017	22.172	-0.708	-0.708	0.000	0.000	0.000	0.000
202	A	527	ARG	1	0.959	0.972	20.136	-13.523	-13.523	0.000	0.000	0.000	0.000
203	A	528	ALA	0	0.018	0.023	23.912	-0.418	-0.418	0.000	0.000	0.000	0.000
204	A	529	LEU	0	0.011	-0.004	25.856	-0.451	-0.451	0.000	0.000	0.000	0.000
205	A	530	VAL	0	-0.007	-0.005	28.354	-0.410	-0.410	0.000	0.000	0.000	0.000
206	A	531	ALA	0	0.013	0.008	28.945	-0.353	-0.353	0.000	0.000	0.000	0.000
207	A	532	GLN	0	0.003	-0.008	29.441	-0.478	-0.478	0.000	0.000	0.000	0.000
208	A	533	LEU	0	-0.070	-0.040	32.219	-0.265	-0.265	0.000	0.000	0.000	0.000
209	A	534	LYS	1	0.932	0.969	34.627	-8.315	-8.315	0.000	0.000	0.000	0.000
210	A	535	SER	0	-0.006	0.006	35.110	-0.184	-0.184	0.000	0.000	0.000	0.000
211	A	536	GLU	-1	-0.865	-0.919	36.987	7.062	7.062	0.000	0.000	0.000	0.000
212	A	537	SER	0	0.006	0.012	38.008	-0.116	-0.116	0.000	0.000	0.000	0.000
213	A	538	GLU	-1	-0.740	-0.893	38.971	6.878	6.878	0.000	0.000	0.000	0.000
214	A	539	ASP	-1	-0.911	-0.949	39.867	7.157	7.157	0.000	0.000	0.000	0.000
215	A	540	LEU	0	-0.034	-0.022	32.461	0.104	0.104	0.000	0.000	0.000	0.000
216	A	541	GLN	0	0.043	0.012	35.552	0.120	0.120	0.000	0.000	0.000	0.000
217	A	542	GLN	0	0.025	0.015	37.068	0.010	0.010	0.000	0.000	0.000	0.000
218	A	543	VAL	0	-0.068	-0.033	33.018	0.073	0.073	0.000	0.000	0.000	0.000
219	A	544	ILE	0	0.033	0.021	30.698	0.204	0.204	0.000	0.000	0.000	0.000
220	A	545	ALA	0	0.022	0.006	33.400	0.155	0.155	0.000	0.000	0.000	0.000
221	A	546	SER	0	-0.020	-0.028	35.793	-0.086	-0.086	0.000	0.000	0.000	0.000
222	A	547	VAL	0	0.013	0.029	28.943	0.042	0.042	0.000	0.000	0.000	0.000
223	A	548	LEU	0	0.023	0.003	30.530	0.122	0.122	0.000	0.000	0.000	0.000
224	A	549	ARG	1	0.909	0.977	32.733	-7.975	-7.975	0.000	0.000	0.000	0.000
225	A	550	ASN	0	-0.052	-0.026	32.830	-0.285	-0.285	0.000	0.000	0.000	0.000
226	A	551	LEU	0	0.015	0.007	27.377	0.019	0.019	0.000	0.000	0.000	0.000
227	A	552	SER	0	-0.015	-0.010	31.303	0.034	0.034	0.000	0.000	0.000	0.000
228	A	553	TRP	0	-0.029	-0.009	33.982	-0.257	-0.257	0.000	0.000	0.000	0.000
229	A	554	ARG	1	0.891	0.929	34.260	-7.816	-7.816	0.000	0.000	0.000	0.000
230	A	555	ALA	0	0.023	0.037	30.766	0.187	0.187	0.000	0.000	0.000	0.000
231	A	556	ASP	-1	-0.763	-0.877	27.013	11.047	11.047	0.000	0.000	0.000	0.000
232	A	557	VAL	0	0.017	-0.010	28.048	-0.045	-0.045	0.000	0.000	0.000	0.000
233	A	558	ASN	0	0.017	0.006	24.460	0.109	0.109	0.000	0.000	0.000	0.000
234	A	559	SER	0	0.045	0.000	26.758	0.111	0.111	0.000	0.000	0.000	0.000
235	A	560	LYS	1	0.890	0.948	27.711	-8.984	-8.984	0.000	0.000	0.000	0.000
236	A	561	LYS	1	0.851	0.931	26.005	-11.621	-11.621	0.000	0.000	0.000	0.000
237	A	562	THR	0	0.005	0.000	24.420	0.183	0.183	0.000	0.000	0.000	0.000
238	A	563	LEU	0	0.002	-0.001	26.947	-0.103	-0.103	0.000	0.000	0.000	0.000
239	A	564	ARG	1	0.959	1.009	29.902	-9.777	-9.777	0.000	0.000	0.000	0.000
240	A	565	GLU	-1	-0.884	-0.942	26.048	11.413	11.413	0.000	0.000	0.000	0.000
241	A	566	VAL	0	-0.052	-0.012	26.036	0.075	0.075	0.000	0.000	0.000	0.000
242	A	567	GLY	0	0.021	0.019	28.758	-0.147	-0.147	0.000	0.000	0.000	0.000
243	A	568	SER	0	-0.034	-0.056	31.473	-0.282	-0.282	0.000	0.000	0.000	0.000
244	A	569	VAL	0	-0.006	-0.004	33.215	-0.213	-0.213	0.000	0.000	0.000	0.000
245	A	570	LYS	1	0.975	0.986	36.107	-8.240	-8.240	0.000	0.000	0.000	0.000
246	A	571	ALA	0	0.034	0.025	34.382	-0.171	-0.171	0.000	0.000	0.000	0.000
247	A	572	LEU	0	-0.019	-0.016	35.775	-0.175	-0.175	0.000	0.000	0.000	0.000
248	A	573	MET	0	-0.037	-0.010	38.298	-0.175	-0.175	0.000	0.000	0.000	0.000
249	A	574	GLU	-1	-0.876	-0.948	39.287	7.498	7.498	0.000	0.000	0.000	0.000
250	A	575	CYS	0	-0.034	0.012	38.979	-0.078	-0.078	0.000	0.000	0.000	0.000
251	A	576	ALA	0	-0.043	-0.034	41.026	-0.144	-0.144	0.000	0.000	0.000	0.000
252	A	577	LEU	0	-0.040	-0.010	43.972	-0.161	-0.161	0.000	0.000	0.000	0.000
253	A	578	GLU	-1	-0.963	-0.969	43.822	6.749	6.749	0.000	0.000	0.000	0.000
254	A	579	VAL	0	-0.076	-0.022	42.724	0.097	0.097	0.000	0.000	0.000	0.000
255	A	580	LYS	1	0.923	0.945	45.782	-6.338	-6.338	0.000	0.000	0.000	0.000
256	A	581	LYS	1	0.925	0.977	45.987	-6.410	-6.410	0.000	0.000	0.000	0.000
257	A	582	GLU	-1	-0.753	-0.896	46.684	5.978	5.978	0.000	0.000	0.000	0.000
258	A	583	SER	0	-0.083	-0.055	44.574	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	584	THR	0	0.090	0.035	41.264	0.124	0.124	0.000	0.000	0.000	0.000
260	A	585	LEU	0	0.055	0.039	42.587	0.147	0.147	0.000	0.000	0.000	0.000
261	A	586	LYS	1	0.835	0.917	44.418	-6.200	-6.200	0.000	0.000	0.000	0.000
262	A	587	SER	0	-0.032	-0.016	39.683	0.076	0.076	0.000	0.000	0.000	0.000
263	A	588	VAL	0	0.049	0.033	39.599	0.179	0.179	0.000	0.000	0.000	0.000
264	A	589	LEU	0	0.014	0.008	40.693	0.105	0.105	0.000	0.000	0.000	0.000
265	A	590	SER	0	-0.005	-0.007	41.223	0.063	0.063	0.000	0.000	0.000	0.000
266	A	591	ALA	0	0.000	0.003	36.809	0.083	0.083	0.000	0.000	0.000	0.000
267	A	592	LEU	0	0.026	0.017	38.395	0.119	0.119	0.000	0.000	0.000	0.000
268	A	593	TRP	0	-0.017	0.001	40.290	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	594	ASN	0	-0.032	-0.012	37.489	-0.201	-0.201	0.000	0.000	0.000	0.000
270	A	595	LEU	0	0.015	0.002	33.801	0.072	0.072	0.000	0.000	0.000	0.000
271	A	596	SER	0	-0.015	-0.008	37.757	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	597	ALA	0	-0.037	-0.023	40.571	-0.088	-0.088	0.000	0.000	0.000	0.000
273	A	598	HIS	0	-0.122	-0.044	34.071	0.132	0.132	0.000	0.000	0.000	0.000
274	A	599	CYS	0	-0.036	0.016	36.770	0.076	0.076	0.000	0.000	0.000	0.000
275	A	600	THR	0	0.049	0.001	39.064	-0.080	-0.080	0.000	0.000	0.000	0.000
276	A	601	GLU	-1	-0.901	-0.945	36.108	8.086	8.086	0.000	0.000	0.000	0.000
277	A	602	ASN	0	0.088	0.009	34.943	0.054	0.054	0.000	0.000	0.000	0.000
278	A	603	LYS	1	0.833	0.925	38.656	-7.197	-7.197	0.000	0.000	0.000	0.000
279	A	604	ALA	0	0.002	-0.008	41.352	-0.176	-0.176	0.000	0.000	0.000	0.000
280	A	605	ASP	-1	-0.847	-0.926	37.289	8.124	8.124	0.000	0.000	0.000	0.000
281	A	606	ILE	0	-0.064	-0.037	40.591	-0.070	-0.070	0.000	0.000	0.000	0.000
282	A	607	CYS	0	-0.097	-0.050	42.978	-0.157	-0.157	0.000	0.000	0.000	0.000
283	A	608	ALA	0	-0.004	0.012	42.454	-0.131	-0.131	0.000	0.000	0.000	0.000
284	A	609	VAL	0	-0.012	0.009	41.769	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	610	ASP	-1	-0.854	-0.929	44.429	6.396	6.396	0.000	0.000	0.000	0.000
286	A	611	GLY	0	-0.011	-0.008	47.692	0.010	0.010	0.000	0.000	0.000	0.000
287	A	612	ALA	0	0.019	0.009	45.802	-0.064	-0.064	0.000	0.000	0.000	0.000
288	A	613	LEU	0	0.000	-0.020	47.755	-0.063	-0.063	0.000	0.000	0.000	0.000
289	A	614	ALA	0	0.058	0.025	50.204	-0.067	-0.067	0.000	0.000	0.000	0.000
290	A	615	PHE	0	0.053	0.027	47.066	-0.077	-0.077	0.000	0.000	0.000	0.000
291	A	616	LEU	0	-0.011	-0.018	46.386	-0.044	-0.044	0.000	0.000	0.000	0.000
292	A	617	VAL	0	-0.003	0.023	50.381	-0.047	-0.047	0.000	0.000	0.000	0.000
293	A	618	GLY	0	0.045	0.032	53.767	-0.095	-0.095	0.000	0.000	0.000	0.000
294	A	619	THR	0	-0.086	-0.075	49.396	-0.037	-0.037	0.000	0.000	0.000	0.000
295	A	620	LEU	0	-0.023	-0.010	52.849	-0.033	-0.033	0.000	0.000	0.000	0.000
296	A	621	THR	0	-0.023	-0.019	55.352	-0.085	-0.085	0.000	0.000	0.000	0.000
297	A	622	TYR	0	-0.005	0.015	52.343	-0.075	-0.075	0.000	0.000	0.000	0.000
298	A	623	ARG	1	0.924	0.958	54.716	-5.164	-5.164	0.000	0.000	0.000	0.000
299	A	624	SER	0	-0.068	-0.036	52.062	0.035	0.035	0.000	0.000	0.000	0.000
300	A	625	GLN	0	-0.005	-0.005	53.785	-0.175	-0.175	0.000	0.000	0.000	0.000
301	A	626	THR	0	0.014	0.002	51.160	-0.044	-0.044	0.000	0.000	0.000	0.000
302	A	627	ASN	0	0.006	-0.006	49.385	-0.017	-0.017	0.000	0.000	0.000	0.000
303	A	628	THR	0	0.056	0.020	52.847	0.034	0.034	0.000	0.000	0.000	0.000
304	A	629	LEU	0	-0.019	-0.016	54.549	-0.056	-0.056	0.000	0.000	0.000	0.000
305	A	630	ALA	0	0.047	0.038	49.021	0.056	0.056	0.000	0.000	0.000	0.000
306	A	631	ILE	0	0.049	0.036	48.737	0.102	0.102	0.000	0.000	0.000	0.000
307	A	632	ILE	0	0.010	0.027	50.341	0.050	0.050	0.000	0.000	0.000	0.000
308	A	633	GLU	-1	-0.937	-0.975	50.049	6.043	6.043	0.000	0.000	0.000	0.000
309	A	634	SER	0	-0.050	-0.051	46.057	0.111	0.111	0.000	0.000	0.000	0.000
310	A	635	GLY	0	0.027	0.013	47.221	0.113	0.113	0.000	0.000	0.000	0.000
311	A	636	GLY	0	0.030	0.005	49.191	0.007	0.007	0.000	0.000	0.000	0.000
312	A	637	GLY	0	-0.012	-0.001	47.857	-0.019	-0.019	0.000	0.000	0.000	0.000
313	A	638	ILE	0	0.016	0.011	44.080	0.068	0.068	0.000	0.000	0.000	0.000
314	A	639	LEU	0	0.049	0.026	46.318	0.057	0.057	0.000	0.000	0.000	0.000
315	A	640	ARG	1	0.960	0.990	48.953	-6.366	-6.366	0.000	0.000	0.000	0.000
316	A	641	ASN	0	-0.127	-0.070	43.695	-0.124	-0.124	0.000	0.000	0.000	0.000
317	A	642	VAL	0	0.066	0.031	44.803	0.050	0.050	0.000	0.000	0.000	0.000
318	A	643	SER	0	-0.015	0.011	47.298	-0.071	-0.071	0.000	0.000	0.000	0.000
319	A	644	SER	0	-0.065	-0.035	48.293	-0.048	-0.048	0.000	0.000	0.000	0.000
320	A	645	LEU	0	-0.003	0.003	44.978	-0.032	-0.032	0.000	0.000	0.000	0.000
321	A	646	ILE	0	0.031	0.006	48.956	-0.070	-0.070	0.000	0.000	0.000	0.000
322	A	647	ALA	0	-0.024	-0.008	51.610	-0.097	-0.097	0.000	0.000	0.000	0.000
323	A	648	THR	0	-0.033	-0.006	51.426	-0.081	-0.081	0.000	0.000	0.000	0.000
324	A	649	ASN	0	0.031	0.023	50.592	-0.160	-0.160	0.000	0.000	0.000	0.000
325	A	650	GLU	-1	-0.793	-0.904	53.811	5.208	5.208	0.000	0.000	0.000	0.000
326	A	651	ASP	-1	-0.836	-0.919	54.290	5.582	5.582	0.000	0.000	0.000	0.000
327	A	652	HIS	0	-0.020	-0.030	48.762	-0.039	-0.039	0.000	0.000	0.000	0.000
328	A	653	ARG	1	0.830	0.910	54.016	-5.509	-5.509	0.000	0.000	0.000	0.000
329	A	654	GLN	0	0.039	0.047	56.980	-0.089	-0.089	0.000	0.000	0.000	0.000
330	A	655	ILE	0	0.050	0.038	52.735	-0.046	-0.046	0.000	0.000	0.000	0.000
331	A	656	LEU	0	-0.037	-0.034	53.267	-0.023	-0.023	0.000	0.000	0.000	0.000
332	A	657	ARG	1	0.700	0.818	57.121	-5.241	-5.241	0.000	0.000	0.000	0.000
333	A	658	GLU	-1	-0.929	-0.966	58.552	5.268	5.268	0.000	0.000	0.000	0.000
334	A	659	ASN	0	-0.077	-0.031	57.175	-0.023	-0.023	0.000	0.000	0.000	0.000
335	A	660	ASN	0	0.016	0.017	59.474	0.016	0.016	0.000	0.000	0.000	0.000
336	A	661	CYS	0	0.009	0.020	56.042	0.020	0.020	0.000	0.000	0.000	0.000
337	A	662	LEU	0	0.038	-0.004	59.184	0.005	0.005	0.000	0.000	0.000	0.000
338	A	663	GLN	0	0.065	0.018	61.343	0.060	0.060	0.000	0.000	0.000	0.000
339	A	664	THR	0	-0.005	-0.003	58.755	-0.054	-0.054	0.000	0.000	0.000	0.000
340	A	665	LEU	0	-0.014	-0.011	55.870	0.003	0.003	0.000	0.000	0.000	0.000
341	A	666	LEU	0	0.012	-0.004	59.814	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	667	GLN	0	-0.026	-0.011	62.610	-0.099	-0.099	0.000	0.000	0.000	0.000
343	A	668	HIS	0	-0.038	-0.024	55.829	0.024	0.024	0.000	0.000	0.000	0.000
344	A	669	LEU	0	-0.029	-0.021	60.119	0.052	0.052	0.000	0.000	0.000	0.000
345	A	670	LYS	1	0.928	0.965	62.241	-4.615	-4.615	0.000	0.000	0.000	0.000
346	A	671	SER	0	-0.018	0.012	58.650	-0.040	-0.040	0.000	0.000	0.000	0.000
347	A	672	HIS	0	0.048	0.023	61.256	0.018	0.018	0.000	0.000	0.000	0.000
348	A	673	SER	0	-0.034	-0.007	54.861	0.049	0.049	0.000	0.000	0.000	0.000
349	A	674	LEU	0	0.044	-0.008	54.514	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	675	THR	0	-0.012	0.002	50.203	0.019	0.019	0.000	0.000	0.000	0.000
351	A	676	ILE	0	-0.005	0.005	53.028	0.017	0.017	0.000	0.000	0.000	0.000
352	A	677	VAL	0	0.040	0.028	55.301	0.008	0.008	0.000	0.000	0.000	0.000
353	A	678	SER	0	-0.027	-0.026	52.687	-0.026	-0.026	0.000	0.000	0.000	0.000
354	A	679	ASN	0	0.007	-0.002	50.524	0.075	0.075	0.000	0.000	0.000	0.000
355	A	680	ALA	0	0.048	0.056	53.515	0.029	0.029	0.000	0.000	0.000	0.000
356	A	681	CYS	0	-0.049	-0.014	56.856	0.004	0.004	0.000	0.000	0.000	0.000
357	A	682	GLY	0	0.028	0.013	53.548	0.007	0.007	0.000	0.000	0.000	0.000
358	A	683	THR	0	-0.007	-0.034	53.244	0.083	0.083	0.000	0.000	0.000	0.000
359	A	684	LEU	0	-0.023	-0.020	54.603	-0.027	-0.027	0.000	0.000	0.000	0.000
360	A	685	TRP	0	-0.045	-0.007	54.473	-0.045	-0.045	0.000	0.000	0.000	0.000
361	A	686	ASN	0	-0.041	-0.046	51.179	-0.060	-0.060	0.000	0.000	0.000	0.000
362	A	687	LEU	0	0.032	0.019	54.920	-0.019	-0.019	0.000	0.000	0.000	0.000
363	A	688	SER	0	-0.005	0.004	57.502	-0.081	-0.081	0.000	0.000	0.000	0.000
364	A	689	ALA	0	-0.005	0.003	58.125	-0.097	-0.097	0.000	0.000	0.000	0.000
365	A	690	ARG	1	0.911	0.935	57.852	-5.177	-5.177	0.000	0.000	0.000	0.000
366	A	691	ASN	0	0.079	0.036	59.991	0.000	0.000	0.000	0.000	0.000	0.000
367	A	692	PRO	0	0.050	0.029	62.044	-0.014	-0.014	0.000	0.000	0.000	0.000
368	A	693	LYS	1	0.929	0.970	63.015	-5.045	-5.045	0.000	0.000	0.000	0.000
369	A	694	ASP	-1	-0.760	-0.882	60.961	5.128	5.128	0.000	0.000	0.000	0.000
370	A	695	GLN	0	-0.103	-0.052	63.970	-0.033	-0.033	0.000	0.000	0.000	0.000
371	A	696	GLU	-1	-0.899	-0.948	65.945	4.399	4.399	0.000	0.000	0.000	0.000
372	A	697	ALA	0	0.062	0.046	65.725	-0.039	-0.039	0.000	0.000	0.000	0.000
373	A	698	LEU	0	0.005	-0.017	62.563	-0.034	-0.034	0.000	0.000	0.000	0.000
374	A	699	TRP	0	-0.088	-0.055	66.986	-0.072	-0.072	0.000	0.000	0.000	0.000
375	A	700	ASP	-1	-0.892	-0.933	70.441	4.350	4.350	0.000	0.000	0.000	0.000
376	A	701	MET	0	-0.126	-0.045	64.623	-0.007	-0.007	0.000	0.000	0.000	0.000
377	A	702	GLY	0	0.000	0.018	70.096	-0.023	-0.023	0.000	0.000	0.000	0.000
378	A	703	ALA	0	-0.004	-0.021	66.018	0.011	0.011	0.000	0.000	0.000	0.000
379	A	704	VAL	0	0.012	0.002	67.945	0.027	0.027	0.000	0.000	0.000	0.000
380	A	705	SER	0	0.000	-0.013	69.667	0.014	0.014	0.000	0.000	0.000	0.000
381	A	706	MET	0	-0.009	0.006	66.450	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	707	LEU	0	0.004	0.002	63.060	0.054	0.054	0.000	0.000	0.000	0.000
383	A	708	LYS	1	0.957	0.973	66.153	-4.305	-4.305	0.000	0.000	0.000	0.000
384	A	709	ASN	0	-0.053	-0.015	68.153	-0.067	-0.067	0.000	0.000	0.000	0.000
385	A	710	LEU	0	0.005	-0.007	61.981	0.029	0.029	0.000	0.000	0.000	0.000
386	A	711	ILE	0	-0.016	-0.002	63.801	0.076	0.076	0.000	0.000	0.000	0.000
387	A	712	HIS	0	0.001	0.006	64.907	0.075	0.075	0.000	0.000	0.000	0.000
388	A	713	SER	0	-0.022	0.000	60.793	-0.020	-0.020	0.000	0.000	0.000	0.000
389	A	714	LYS	1	0.997	0.994	60.721	-5.134	-5.134	0.000	0.000	0.000	0.000
390	A	715	HIS	0	-0.019	-0.002	56.449	0.008	0.008	0.000	0.000	0.000	0.000
391	A	716	LYS	1	1.046	0.997	56.751	-5.497	-5.497	0.000	0.000	0.000	0.000
392	A	717	MET	0	0.040	0.021	51.598	-0.026	-0.026	0.000	0.000	0.000	0.000
393	A	718	ILE	0	0.023	0.021	55.771	-0.015	-0.015	0.000	0.000	0.000	0.000
394	A	719	ALA	0	0.008	0.012	58.321	-0.048	-0.048	0.000	0.000	0.000	0.000
395	A	720	MET	0	-0.044	-0.010	56.355	-0.024	-0.024	0.000	0.000	0.000	0.000
396	A	721	GLY	0	0.046	0.015	57.574	-0.036	-0.036	0.000	0.000	0.000	0.000
397	A	722	SER	0	0.004	-0.007	58.141	-0.064	-0.064	0.000	0.000	0.000	0.000
398	A	723	ALA	0	0.034	0.014	61.688	-0.060	-0.060	0.000	0.000	0.000	0.000
399	A	724	ALA	0	-0.068	-0.030	59.217	-0.065	-0.065	0.000	0.000	0.000	0.000
400	A	725	ALA	0	0.045	0.017	60.458	-0.022	-0.022	0.000	0.000	0.000	0.000
401	A	726	LEU	0	-0.034	-0.015	61.986	-0.071	-0.071	0.000	0.000	0.000	0.000
402	A	727	ARG	1	0.917	0.959	60.834	-5.214	-5.214	0.000	0.000	0.000	0.000
403	A	728	ASN	0	-0.052	-0.029	59.869	-0.050	-0.050	0.000	0.000	0.000	0.000
404	A	729	LEU	0	0.024	0.018	64.166	-0.033	-0.033	0.000	0.000	0.000	0.000
405	A	730	MET	0	-0.063	-0.027	67.024	-0.104	-0.104	0.000	0.000	0.000	0.000
406	A	731	ALA	0	-0.030	0.004	67.269	-0.071	-0.071	0.000	0.000	0.000	0.000
407	A	732	ASN	0	-0.026	-0.010	67.192	-0.011	-0.011	0.000	0.000	0.000	0.000
408	A	733	ARG	1	0.957	0.977	70.268	-4.256	-4.256	0.000	0.000	0.000	0.000
409	A	734	PRO	0	0.084	0.051	73.202	-0.040	-0.040	0.000	0.000	0.000	0.000
410	A	735	ALA	0	0.042	0.024	76.009	-0.070	-0.070	0.000	0.000	0.000	0.000
411	A	736	LYS	1	0.926	0.963	77.425	-3.856	-3.856	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:326:ASP)