FMO DATABASE

FMODB ID: 4L3VN

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6649618.042647
FMO2-HF: Nuclear repulsion	6484788.271249
FMO2-HF: Total energy	-164829.771398
FMO2-MP2: Total energy	-165291.801754

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.
16.077	19.641	0.016	-1.677	-1.9	0.009

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 : -0.907 / q_NPA : -0.958

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	-0.752	-0.873	3.822	21.647	24.854	0.019	-1.648	-1.577	0.009
4	A	329	ASP	-1	-0.835	-0.918	5.309	30.317	30.480	-0.001	-0.007	-0.155	0.000
5	A	330	MET	0	-0.032	-0.006	7.721	-3.749	-3.749	0.000	0.000	0.000	0.000
6	A	331	SER	0	0.006	-0.024	7.844	-3.552	-3.552	0.000	0.000	0.000	0.000
7	A	332	ARG	1	0.836	0.904	9.268	-28.973	-28.973	0.000	0.000	0.000	0.000
8	A	333	THR	0	0.010	0.001	11.130	-2.149	-2.149	0.000	0.000	0.000	0.000
9	A	334	LEU	0	-0.004	-0.001	11.758	-1.675	-1.675	0.000	0.000	0.000	0.000
10	A	335	LEU	0	-0.001	0.003	13.958	-1.277	-1.277	0.000	0.000	0.000	0.000
11	A	336	ALA	0	-0.014	-0.006	15.726	-1.102	-1.102	0.000	0.000	0.000	0.000
12	A	337	MET	0	-0.021	-0.014	17.516	-0.522	-0.522	0.000	0.000	0.000	0.000
13	A	338	SER	0	-0.011	-0.025	18.292	-0.724	-0.724	0.000	0.000	0.000	0.000
14	A	339	SER	0	0.001	0.014	20.165	-0.557	-0.557	0.000	0.000	0.000	0.000
15	A	340	SER	0	-0.048	-0.037	21.811	-0.499	-0.499	0.000	0.000	0.000	0.000
16	A	341	GLN	0	-0.003	-0.017	24.862	-0.064	-0.064	0.000	0.000	0.000	0.000
17	A	342	ASP	-1	-0.840	-0.913	27.185	9.966	9.966	0.000	0.000	0.000	0.000
18	A	343	SER	0	-0.043	0.002	23.286	-0.171	-0.171	0.000	0.000	0.000	0.000
19	A	344	CYS	0	-0.007	0.003	22.895	0.687	0.687	0.000	0.000	0.000	0.000
20	A	345	ILE	0	0.027	0.018	23.951	0.277	0.277	0.000	0.000	0.000	0.000
21	A	346	SER	0	0.037	0.004	24.855	-0.065	-0.065	0.000	0.000	0.000	0.000
22	A	347	MET	0	-0.017	0.012	19.387	0.592	0.592	0.000	0.000	0.000	0.000
23	A	348	ARG	1	0.782	0.837	21.822	-11.175	-11.175	0.000	0.000	0.000	0.000
24	A	349	GLN	0	-0.042	-0.021	23.156	0.156	0.156	0.000	0.000	0.000	0.000
25	A	350	SER	0	-0.037	-0.009	21.435	-0.128	-0.128	0.000	0.000	0.000	0.000
26	A	351	GLY	0	-0.017	0.012	21.425	0.477	0.477	0.000	0.000	0.000	0.000
27	A	352	CYS	0	-0.009	-0.016	17.601	0.974	0.974	0.000	0.000	0.000	0.000
28	A	353	LEU	0	0.036	0.014	16.843	0.826	0.826	0.000	0.000	0.000	0.000
29	A	354	PRO	0	0.036	0.014	17.426	0.376	0.376	0.000	0.000	0.000	0.000
30	A	355	LEU	0	0.023	0.014	13.898	0.762	0.762	0.000	0.000	0.000	0.000
31	A	356	LEU	0	-0.021	-0.012	12.569	1.643	1.643	0.000	0.000	0.000	0.000
32	A	357	ILE	0	0.013	0.008	13.123	0.512	0.512	0.000	0.000	0.000	0.000
33	A	358	GLN	0	-0.082	-0.055	11.601	0.924	0.924	0.000	0.000	0.000	0.000
34	A	359	LEU	0	0.026	0.011	7.305	1.374	1.374	0.000	0.000	0.000	0.000
35	A	360	LEU	0	-0.014	-0.011	8.967	0.713	0.713	0.000	0.000	0.000	0.000
36	A	361	HIS	0	-0.091	-0.048	11.727	-1.118	-1.118	0.000	0.000	0.000	0.000
37	A	362	GLY	0	0.039	0.034	11.299	0.465	0.465	0.000	0.000	0.000	0.000
38	A	363	ASN	0	-0.033	-0.048	12.331	-0.158	-0.158	0.000	0.000	0.000	0.000
39	A	364	ASP	-1	-0.866	-0.922	14.359	18.192	18.192	0.000	0.000	0.000	0.000
40	A	365	LYN	0	-0.110	-0.023	9.448	-0.130	-0.130	0.000	0.000	0.000	0.000
41	A	366	ASP	-1	-0.847	-0.924	13.577	15.418	15.418	0.000	0.000	0.000	0.000
42	A	367	SER	0	-0.084	-0.053	14.287	1.297	1.297	0.000	0.000	0.000	0.000
43	A	368	VAL	0	-0.273	-0.214	14.379	-0.389	-0.389	0.000	0.000	0.000	0.000
44	A	369	LEU	0	0.049	-0.114	11.244	0.207	0.207	0.000	0.000	0.000	0.000
45	A	370	LEU	0	0.223	0.359	7.955	-1.002	-1.002	0.000	0.000	0.000	0.000
46	A	371	GLY	0	0.022	-0.014	8.956	0.287	0.287	0.000	0.000	0.000	0.000
47	A	372	ASN	0	-0.022	-0.031	5.483	-4.870	-4.870	0.000	0.000	0.000	0.000
48	A	373	SER	0	-0.008	0.011	5.601	5.774	5.774	0.000	0.000	0.000	0.000
49	A	374	ARG	1	0.813	0.933	7.734	-21.260	-21.260	0.000	0.000	0.000	0.000
50	A	375	GLY	0	0.024	0.012	4.244	4.602	4.691	-0.001	-0.010	-0.077	0.000
51	A	376	SER	0	0.026	0.013	4.147	-4.314	-4.209	-0.001	-0.012	-0.091	0.000
52	A	377	LYS	1	0.938	0.955	5.636	-17.790	-17.790	0.000	0.000	0.000	0.000
53	A	378	GLU	-1	-0.869	-0.937	7.653	24.557	24.557	0.000	0.000	0.000	0.000
54	A	379	ALA	0	-0.017	-0.009	5.857	-1.203	-1.203	0.000	0.000	0.000	0.000
55	A	380	ARG	1	0.792	0.875	7.789	-23.439	-23.439	0.000	0.000	0.000	0.000
56	A	381	ALA	0	0.022	0.025	10.083	-1.471	-1.471	0.000	0.000	0.000	0.000
57	A	382	ARG	1	0.812	0.898	7.359	-27.457	-27.457	0.000	0.000	0.000	0.000
58	A	383	ALA	0	0.030	0.011	10.936	-1.015	-1.015	0.000	0.000	0.000	0.000
59	A	384	SER	0	-0.011	-0.032	12.808	-1.285	-1.285	0.000	0.000	0.000	0.000
60	A	385	ALA	0	0.018	0.022	15.478	-0.969	-0.969	0.000	0.000	0.000	0.000
61	A	386	ALA	0	0.010	0.000	15.496	-0.755	-0.755	0.000	0.000	0.000	0.000
62	A	387	LEU	0	-0.020	-0.021	16.383	-0.675	-0.675	0.000	0.000	0.000	0.000
63	A	388	HIS	0	-0.059	-0.046	18.711	-1.100	-1.100	0.000	0.000	0.000	0.000
64	A	389	ASN	0	-0.015	-0.016	20.060	-1.149	-1.149	0.000	0.000	0.000	0.000
65	A	390	ILE	0	-0.004	0.002	19.137	-0.523	-0.523	0.000	0.000	0.000	0.000
66	A	391	ILE	0	-0.052	-0.005	21.990	-0.552	-0.552	0.000	0.000	0.000	0.000
67	A	392	HIS	1	0.914	0.946	24.840	-11.539	-11.539	0.000	0.000	0.000	0.000
68	A	393	SER	0	-0.025	0.008	25.965	-0.322	-0.322	0.000	0.000	0.000	0.000
69	A	394	GLN	0	-0.117	-0.061	27.696	-0.433	-0.433	0.000	0.000	0.000	0.000
70	A	395	PRO	0	0.067	0.022	30.002	-0.128	-0.128	0.000	0.000	0.000	0.000
71	A	396	ASP	-1	-0.827	-0.895	33.006	8.553	8.553	0.000	0.000	0.000	0.000
72	A	397	ASP	-1	-0.845	-0.936	33.730	8.490	8.490	0.000	0.000	0.000	0.000
73	A	398	LYS	1	0.913	0.946	34.292	-7.503	-7.503	0.000	0.000	0.000	0.000
74	A	399	ARG	1	0.853	0.927	28.850	-10.179	-10.179	0.000	0.000	0.000	0.000
75	A	400	GLY	0	0.103	0.067	30.171	0.252	0.252	0.000	0.000	0.000	0.000
76	A	401	ARG	1	0.802	0.879	30.510	-8.081	-8.081	0.000	0.000	0.000	0.000
77	A	402	ARG	1	0.791	0.904	31.106	-8.601	-8.601	0.000	0.000	0.000	0.000
78	A	403	GLU	-1	-0.747	-0.844	26.412	11.149	11.149	0.000	0.000	0.000	0.000
79	A	404	ILE	0	0.012	0.014	26.537	0.328	0.328	0.000	0.000	0.000	0.000
80	A	405	ARG	1	0.872	0.947	27.645	-8.575	-8.575	0.000	0.000	0.000	0.000
81	A	406	VAL	0	0.001	-0.007	25.404	0.013	0.013	0.000	0.000	0.000	0.000
82	A	407	LEU	0	0.036	0.018	20.358	0.166	0.166	0.000	0.000	0.000	0.000
83	A	408	HIS	0	0.019	0.025	23.351	0.401	0.401	0.000	0.000	0.000	0.000
84	A	409	LEU	0	-0.033	-0.030	25.051	0.058	0.058	0.000	0.000	0.000	0.000
85	A	410	LEU	0	-0.046	-0.024	21.289	0.110	0.110	0.000	0.000	0.000	0.000
86	A	411	GLU	-1	-0.855	-0.919	20.030	13.071	13.071	0.000	0.000	0.000	0.000
87	A	412	GLN	0	-0.028	-0.009	20.969	-0.080	-0.080	0.000	0.000	0.000	0.000
88	A	413	ILE	0	0.000	-0.003	20.777	0.025	0.025	0.000	0.000	0.000	0.000
89	A	414	ARG	1	0.869	0.921	16.386	-14.735	-14.735	0.000	0.000	0.000	0.000
90	A	415	ALA	0	0.010	0.017	17.508	0.523	0.523	0.000	0.000	0.000	0.000
91	A	416	TYR	0	0.028	0.011	19.331	0.024	0.024	0.000	0.000	0.000	0.000
92	A	417	CYS	0	-0.002	-0.007	17.741	-0.215	-0.215	0.000	0.000	0.000	0.000
93	A	418	GLU	-1	-0.794	-0.880	12.569	19.374	19.374	0.000	0.000	0.000	0.000
94	A	419	THR	0	-0.028	-0.012	16.429	0.050	0.050	0.000	0.000	0.000	0.000
95	A	420	CYS	0	-0.048	-0.022	19.475	-0.352	-0.352	0.000	0.000	0.000	0.000
96	A	421	TRP	0	-0.003	-0.006	13.577	0.413	0.413	0.000	0.000	0.000	0.000
97	A	422	GLU	-1	-0.883	-0.927	16.031	16.051	16.051	0.000	0.000	0.000	0.000
98	A	423	TRP	0	-0.031	-0.006	17.027	-0.317	-0.317	0.000	0.000	0.000	0.000
99	A	424	GLN	0	-0.039	-0.035	18.075	0.190	0.190	0.000	0.000	0.000	0.000
100	A	425	GLU	-1	-0.891	-0.965	13.627	17.303	17.303	0.000	0.000	0.000	0.000
101	A	426	ALA	0	-0.048	-0.047	17.020	-0.466	-0.466	0.000	0.000	0.000	0.000
102	A	427	HIS	0	0.000	0.002	18.761	-0.413	-0.413	0.000	0.000	0.000	0.000
103	A	428	GLU	-1	-0.993	-0.987	19.501	13.491	13.491	0.000	0.000	0.000	0.000
104	A	429	PRO	0	-0.013	-0.003	17.329	-0.226	-0.226	0.000	0.000	0.000	0.000
105	A	430	GLY	0	-0.037	-0.021	20.396	-0.428	-0.428	0.000	0.000	0.000	0.000
106	A	431	MET	0	-0.088	-0.017	16.747	-0.310	-0.310	0.000	0.000	0.000	0.000
107	A	432	ASP	-1	-0.912	-0.961	21.923	10.463	10.463	0.000	0.000	0.000	0.000
108	A	433	GLN	0	-0.047	-0.012	23.997	0.028	0.028	0.000	0.000	0.000	0.000
109	A	434	ASP	-1	-0.881	-0.929	25.289	9.351	9.351	0.000	0.000	0.000	0.000
110	A	435	LYS	1	0.897	0.933	19.737	-13.377	-13.377	0.000	0.000	0.000	0.000
111	A	436	ASN	0	-0.050	-0.044	25.531	0.113	0.113	0.000	0.000	0.000	0.000
112	A	437	PRO	0	0.045	0.050	23.654	0.217	0.217	0.000	0.000	0.000	0.000
113	A	438	MET	0	-0.014	-0.010	24.159	0.205	0.205	0.000	0.000	0.000	0.000
114	A	439	PRO	0	-0.029	-0.049	25.068	-0.240	-0.240	0.000	0.000	0.000	0.000
115	A	440	ALA	0	0.059	0.058	24.819	0.427	0.427	0.000	0.000	0.000	0.000
116	A	441	PRO	0	-0.021	0.005	22.915	-0.285	-0.285	0.000	0.000	0.000	0.000
117	A	442	VAL	0	-0.003	-0.004	25.632	-0.250	-0.250	0.000	0.000	0.000	0.000
118	A	443	GLU	-1	-0.750	-0.858	28.172	9.663	9.663	0.000	0.000	0.000	0.000
119	A	444	HIS	0	0.019	0.002	29.231	-0.122	-0.122	0.000	0.000	0.000	0.000
120	A	445	GLN	0	-0.007	-0.005	26.303	-0.341	-0.341	0.000	0.000	0.000	0.000
121	A	446	ILE	0	0.022	0.018	24.894	-0.055	-0.055	0.000	0.000	0.000	0.000
122	A	447	CYS	0	0.004	0.027	28.343	0.014	0.014	0.000	0.000	0.000	0.000
123	A	448	PRO	0	-0.004	-0.024	31.364	-0.060	-0.060	0.000	0.000	0.000	0.000
124	A	449	ALA	0	0.020	0.019	27.591	-0.076	-0.076	0.000	0.000	0.000	0.000
125	A	450	VAL	0	0.044	0.019	26.893	0.060	0.060	0.000	0.000	0.000	0.000
126	A	451	CYS	0	-0.081	-0.015	29.272	-0.209	-0.209	0.000	0.000	0.000	0.000
127	A	452	VAL	0	0.017	0.004	31.612	-0.172	-0.172	0.000	0.000	0.000	0.000
128	A	453	LEU	0	0.047	0.027	25.915	-0.125	-0.125	0.000	0.000	0.000	0.000
129	A	454	MET	0	-0.020	0.001	30.131	-0.138	-0.138	0.000	0.000	0.000	0.000
130	A	455	LYS	1	0.950	0.971	32.146	-7.878	-7.878	0.000	0.000	0.000	0.000
131	A	456	LEU	0	-0.011	-0.004	31.452	-0.174	-0.174	0.000	0.000	0.000	0.000
132	A	457	SER	0	-0.038	-0.014	30.734	0.016	0.016	0.000	0.000	0.000	0.000
133	A	458	PHE	0	0.019	0.000	32.477	0.008	0.008	0.000	0.000	0.000	0.000
134	A	459	ASP	-1	-0.898	-0.921	35.405	8.171	8.171	0.000	0.000	0.000	0.000
135	A	460	GLU	-1	-0.935	-0.989	33.278	9.288	9.288	0.000	0.000	0.000	0.000
136	A	461	GLU	-1	-0.780	-0.889	32.922	8.625	8.625	0.000	0.000	0.000	0.000
137	A	462	HIS	0	-0.017	-0.044	31.426	0.284	0.284	0.000	0.000	0.000	0.000
138	A	463	ARG	1	0.892	0.959	29.514	-8.575	-8.575	0.000	0.000	0.000	0.000
139	A	464	HIS	0	0.023	0.020	28.083	0.237	0.237	0.000	0.000	0.000	0.000
140	A	465	ALA	0	0.023	0.011	27.368	0.384	0.384	0.000	0.000	0.000	0.000
141	A	466	MET	0	-0.039	-0.031	25.312	0.457	0.457	0.000	0.000	0.000	0.000
142	A	467	ASN	0	-0.015	0.001	23.619	0.649	0.649	0.000	0.000	0.000	0.000
143	A	468	GLU	-1	-0.837	-0.878	22.901	11.811	11.811	0.000	0.000	0.000	0.000
144	A	469	LEU	0	-0.017	-0.003	20.836	0.566	0.566	0.000	0.000	0.000	0.000
145	A	470	GLY	0	0.030	0.024	18.878	0.455	0.455	0.000	0.000	0.000	0.000
146	A	471	GLY	0	0.010	-0.012	19.818	0.175	0.175	0.000	0.000	0.000	0.000
147	A	472	LEU	0	-0.011	0.001	22.333	-0.062	-0.062	0.000	0.000	0.000	0.000
148	A	473	GLN	0	0.067	0.026	17.416	-0.663	-0.663	0.000	0.000	0.000	0.000
149	A	474	ALA	0	0.032	0.026	18.675	0.008	0.008	0.000	0.000	0.000	0.000
150	A	475	ILE	0	-0.023	-0.017	19.578	-0.292	-0.292	0.000	0.000	0.000	0.000
151	A	476	ALA	0	-0.013	-0.014	21.011	-0.306	-0.306	0.000	0.000	0.000	0.000
152	A	477	GLU	-1	-0.803	-0.909	15.018	17.268	17.268	0.000	0.000	0.000	0.000
153	A	478	LEU	0	0.007	0.014	19.443	-0.055	-0.055	0.000	0.000	0.000	0.000
154	A	479	LEU	0	-0.022	-0.012	21.961	-0.292	-0.292	0.000	0.000	0.000	0.000
155	A	480	GLN	0	-0.033	-0.052	17.676	-0.244	-0.244	0.000	0.000	0.000	0.000
156	A	481	VAL	0	0.019	0.012	18.963	-0.248	-0.248	0.000	0.000	0.000	0.000
157	A	482	ASP	-1	-0.780	-0.877	21.209	10.163	10.163	0.000	0.000	0.000	0.000
158	A	483	CYS	0	-0.129	-0.074	24.889	-0.478	-0.478	0.000	0.000	0.000	0.000
159	A	484	GLU	-1	-0.902	-0.940	19.440	13.845	13.845	0.000	0.000	0.000	0.000
160	A	485	MET	0	-0.035	0.016	22.864	0.057	0.057	0.000	0.000	0.000	0.000
161	A	486	TYR	0	0.015	0.015	25.192	-0.312	-0.312	0.000	0.000	0.000	0.000
162	A	487	GLY	0	0.046	0.024	28.896	-0.090	-0.090	0.000	0.000	0.000	0.000
163	A	488	LEU	0	-0.088	-0.052	29.722	-0.235	-0.235	0.000	0.000	0.000	0.000
164	A	489	THR	0	0.025	0.016	32.110	-0.301	-0.301	0.000	0.000	0.000	0.000
165	A	490	ASN	0	-0.043	-0.028	34.045	-0.113	-0.113	0.000	0.000	0.000	0.000
166	A	491	ASP	-1	-0.758	-0.867	34.772	7.945	7.945	0.000	0.000	0.000	0.000
167	A	492	HIS	0	-0.009	-0.017	35.953	0.041	0.041	0.000	0.000	0.000	0.000
168	A	493	TYR	0	-0.051	-0.046	33.607	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	494	SER	0	0.012	-0.018	30.483	0.160	0.160	0.000	0.000	0.000	0.000
170	A	495	ILE	0	-0.032	-0.016	31.948	0.200	0.200	0.000	0.000	0.000	0.000
171	A	496	THR	0	-0.078	-0.052	33.994	0.017	0.017	0.000	0.000	0.000	0.000
172	A	497	LEU	0	0.028	0.020	26.988	0.036	0.036	0.000	0.000	0.000	0.000
173	A	498	ARG	1	0.792	0.867	28.740	-9.669	-9.669	0.000	0.000	0.000	0.000
174	A	499	ARG	1	0.824	0.895	30.503	-7.672	-7.672	0.000	0.000	0.000	0.000
175	A	500	TYR	0	-0.011	-0.021	31.637	-0.128	-0.128	0.000	0.000	0.000	0.000
176	A	501	ALA	0	0.066	0.036	26.731	0.034	0.034	0.000	0.000	0.000	0.000
177	A	502	GLY	0	0.066	0.028	28.638	0.174	0.174	0.000	0.000	0.000	0.000
178	A	503	MET	0	-0.030	-0.019	30.260	-0.086	-0.086	0.000	0.000	0.000	0.000
179	A	504	ALA	0	0.012	0.015	28.550	-0.064	-0.064	0.000	0.000	0.000	0.000
180	A	505	LEU	0	0.016	0.011	24.555	0.103	0.103	0.000	0.000	0.000	0.000
181	A	506	THR	0	-0.041	-0.014	28.402	-0.044	-0.044	0.000	0.000	0.000	0.000
182	A	507	ASN	0	-0.056	-0.042	31.915	-0.160	-0.160	0.000	0.000	0.000	0.000
183	A	508	LEU	0	-0.007	-0.002	25.882	-0.099	-0.099	0.000	0.000	0.000	0.000
184	A	509	THR	0	0.008	-0.002	27.685	0.086	0.086	0.000	0.000	0.000	0.000
185	A	510	PHE	0	-0.061	-0.028	29.805	-0.117	-0.117	0.000	0.000	0.000	0.000
186	A	511	GLY	0	-0.057	-0.029	33.133	0.012	0.012	0.000	0.000	0.000	0.000
187	A	512	ASP	-1	-0.803	-0.886	27.906	10.967	10.967	0.000	0.000	0.000	0.000
188	A	513	VAL	0	-0.024	-0.033	28.509	0.183	0.183	0.000	0.000	0.000	0.000
189	A	514	ALA	0	0.043	0.023	24.511	0.203	0.203	0.000	0.000	0.000	0.000
190	A	515	ASN	0	0.012	-0.022	24.248	0.922	0.922	0.000	0.000	0.000	0.000
191	A	516	LYS	1	0.793	0.887	24.850	-9.366	-9.366	0.000	0.000	0.000	0.000
192	A	517	ALA	0	0.009	0.003	24.107	0.063	0.063	0.000	0.000	0.000	0.000
193	A	518	THR	0	0.008	0.020	19.485	0.538	0.538	0.000	0.000	0.000	0.000
194	A	519	LEU	0	0.012	0.011	20.888	0.399	0.399	0.000	0.000	0.000	0.000
195	A	520	CYS	0	-0.036	-0.016	22.851	-0.103	-0.103	0.000	0.000	0.000	0.000
196	A	521	SER	0	-0.018	-0.020	18.896	0.229	0.229	0.000	0.000	0.000	0.000
197	A	522	MET	0	0.039	0.034	16.999	0.345	0.345	0.000	0.000	0.000	0.000
198	A	523	LYS	1	0.903	0.931	19.411	-14.184	-14.184	0.000	0.000	0.000	0.000
199	A	524	GLY	0	0.015	0.013	19.237	-0.549	-0.549	0.000	0.000	0.000	0.000
200	A	525	CYS	0	0.070	0.037	20.328	-0.669	-0.669	0.000	0.000	0.000	0.000
201	A	526	MET	0	-0.075	-0.022	22.147	-0.747	-0.747	0.000	0.000	0.000	0.000
202	A	527	ARG	1	0.957	0.969	20.167	-13.456	-13.456	0.000	0.000	0.000	0.000
203	A	528	ALA	0	0.028	0.030	23.888	-0.431	-0.431	0.000	0.000	0.000	0.000
204	A	529	LEU	0	0.012	-0.001	25.838	-0.467	-0.467	0.000	0.000	0.000	0.000
205	A	530	VAL	0	-0.003	-0.008	28.331	-0.413	-0.413	0.000	0.000	0.000	0.000
206	A	531	ALA	0	0.019	0.016	28.890	-0.354	-0.354	0.000	0.000	0.000	0.000
207	A	532	GLN	0	-0.001	-0.005	29.059	-0.454	-0.454	0.000	0.000	0.000	0.000
208	A	533	LEU	0	-0.049	-0.028	32.205	-0.280	-0.280	0.000	0.000	0.000	0.000
209	A	534	LYS	1	0.892	0.956	34.695	-7.915	-7.915	0.000	0.000	0.000	0.000
210	A	535	SER	0	0.004	0.013	35.105	-0.203	-0.203	0.000	0.000	0.000	0.000
211	A	536	GLU	-1	-0.871	-0.920	36.979	7.021	7.021	0.000	0.000	0.000	0.000
212	A	537	SER	0	0.019	0.018	38.008	-0.128	-0.128	0.000	0.000	0.000	0.000
213	A	538	GLU	-1	-0.709	-0.877	38.962	6.853	6.853	0.000	0.000	0.000	0.000
214	A	539	ASP	-1	-0.851	-0.901	39.716	7.471	7.471	0.000	0.000	0.000	0.000
215	A	540	LEU	0	0.039	0.014	32.486	0.106	0.106	0.000	0.000	0.000	0.000
216	A	541	GLN	0	0.028	0.011	35.536	0.065	0.065	0.000	0.000	0.000	0.000
217	A	542	GLN	0	-0.005	0.002	37.046	-0.049	-0.049	0.000	0.000	0.000	0.000
218	A	543	VAL	0	-0.040	-0.016	33.000	0.086	0.086	0.000	0.000	0.000	0.000
219	A	544	ILE	0	0.022	0.017	30.670	0.212	0.212	0.000	0.000	0.000	0.000
220	A	545	ALA	0	0.018	0.005	33.370	0.164	0.164	0.000	0.000	0.000	0.000
221	A	546	SER	0	-0.028	-0.023	35.682	-0.077	-0.077	0.000	0.000	0.000	0.000
222	A	547	VAL	0	0.017	0.024	28.871	0.050	0.050	0.000	0.000	0.000	0.000
223	A	548	LEU	0	0.026	0.006	30.306	0.130	0.130	0.000	0.000	0.000	0.000
224	A	549	ARG	1	0.892	0.963	32.693	-8.068	-8.068	0.000	0.000	0.000	0.000
225	A	550	ASN	0	-0.030	-0.006	32.795	-0.307	-0.307	0.000	0.000	0.000	0.000
226	A	551	LEU	0	0.027	0.030	27.559	0.012	0.012	0.000	0.000	0.000	0.000
227	A	552	SER	0	-0.016	-0.017	31.254	0.035	0.035	0.000	0.000	0.000	0.000
228	A	553	TRP	0	-0.012	-0.001	33.929	-0.287	-0.287	0.000	0.000	0.000	0.000
229	A	554	ARG	1	0.884	0.926	34.203	-7.884	-7.884	0.000	0.000	0.000	0.000
230	A	555	ALA	0	0.030	0.041	30.876	0.202	0.202	0.000	0.000	0.000	0.000
231	A	556	ASP	-1	-0.754	-0.869	26.801	11.289	11.289	0.000	0.000	0.000	0.000
232	A	557	VAL	0	0.019	-0.006	27.676	-0.078	-0.078	0.000	0.000	0.000	0.000
233	A	558	ASN	0	0.023	0.004	24.342	0.043	0.043	0.000	0.000	0.000	0.000
234	A	559	SER	0	0.028	-0.007	26.474	0.065	0.065	0.000	0.000	0.000	0.000
235	A	560	LYS	1	0.894	0.951	27.648	-9.120	-9.120	0.000	0.000	0.000	0.000
236	A	561	LYS	1	0.805	0.890	25.159	-11.918	-11.918	0.000	0.000	0.000	0.000
237	A	562	THR	0	-0.001	0.007	24.551	0.189	0.189	0.000	0.000	0.000	0.000
238	A	563	LEU	0	-0.005	-0.007	26.888	-0.110	-0.110	0.000	0.000	0.000	0.000
239	A	564	ARG	1	0.910	0.973	29.849	-10.001	-10.001	0.000	0.000	0.000	0.000
240	A	565	GLU	-1	-0.783	-0.871	26.681	11.113	11.113	0.000	0.000	0.000	0.000
241	A	566	VAL	0	-0.038	-0.007	25.993	0.069	0.069	0.000	0.000	0.000	0.000
242	A	567	GLY	0	0.034	0.028	28.713	-0.146	-0.146	0.000	0.000	0.000	0.000
243	A	568	SER	0	-0.037	-0.044	31.406	-0.290	-0.290	0.000	0.000	0.000	0.000
244	A	569	VAL	0	-0.013	-0.010	33.173	-0.216	-0.216	0.000	0.000	0.000	0.000
245	A	570	LYS	1	0.885	0.925	36.072	-8.119	-8.119	0.000	0.000	0.000	0.000
246	A	571	ALA	0	0.038	0.024	34.331	-0.179	-0.179	0.000	0.000	0.000	0.000
247	A	572	LEU	0	-0.016	-0.017	35.572	-0.184	-0.184	0.000	0.000	0.000	0.000
248	A	573	MET	0	-0.034	-0.009	38.263	-0.193	-0.193	0.000	0.000	0.000	0.000
249	A	574	GLU	-1	-0.786	-0.882	38.895	7.561	7.561	0.000	0.000	0.000	0.000
250	A	575	CYS	0	-0.036	-0.003	38.876	-0.085	-0.085	0.000	0.000	0.000	0.000
251	A	576	ALA	0	-0.042	-0.030	40.999	-0.146	-0.146	0.000	0.000	0.000	0.000
252	A	577	LEU	0	-0.032	-0.007	43.941	-0.157	-0.157	0.000	0.000	0.000	0.000
253	A	578	GLU	-1	-0.899	-0.941	42.588	6.905	6.905	0.000	0.000	0.000	0.000
254	A	579	VAL	0	-0.069	-0.015	42.687	0.088	0.088	0.000	0.000	0.000	0.000
255	A	580	LYS	1	0.852	0.902	45.761	-6.720	-6.720	0.000	0.000	0.000	0.000
256	A	581	LYS	1	0.885	0.951	46.036	-6.322	-6.322	0.000	0.000	0.000	0.000
257	A	582	GLU	-1	-0.742	-0.876	46.663	6.044	6.044	0.000	0.000	0.000	0.000
258	A	583	SER	0	-0.054	-0.041	44.811	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	584	THR	0	0.061	0.018	41.147	0.070	0.070	0.000	0.000	0.000	0.000
260	A	585	LEU	0	0.035	0.027	42.560	0.150	0.150	0.000	0.000	0.000	0.000
261	A	586	LYS	1	0.805	0.893	44.385	-6.175	-6.175	0.000	0.000	0.000	0.000
262	A	587	SER	0	-0.025	-0.012	39.675	0.073	0.073	0.000	0.000	0.000	0.000
263	A	588	VAL	0	0.045	0.028	39.438	0.181	0.181	0.000	0.000	0.000	0.000
264	A	589	LEU	0	0.014	0.009	40.654	0.108	0.108	0.000	0.000	0.000	0.000
265	A	590	SER	0	-0.014	-0.003	41.604	0.075	0.075	0.000	0.000	0.000	0.000
266	A	591	ALA	0	0.023	0.006	36.779	0.085	0.085	0.000	0.000	0.000	0.000
267	A	592	LEU	0	0.030	0.016	38.348	0.123	0.123	0.000	0.000	0.000	0.000
268	A	593	TRP	0	-0.021	-0.006	40.243	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	594	ASN	0	-0.039	-0.012	37.349	-0.207	-0.207	0.000	0.000	0.000	0.000
270	A	595	LEU	0	0.029	0.010	33.814	0.073	0.073	0.000	0.000	0.000	0.000
271	A	596	SER	0	-0.033	-0.012	37.703	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	597	ALA	0	-0.039	-0.028	40.456	-0.092	-0.092	0.000	0.000	0.000	0.000
273	A	598	HIS	0	-0.120	-0.047	33.734	0.135	0.135	0.000	0.000	0.000	0.000
274	A	599	CYS	0	-0.033	0.003	36.575	0.075	0.075	0.000	0.000	0.000	0.000
275	A	600	THR	0	0.054	0.007	38.998	-0.089	-0.089	0.000	0.000	0.000	0.000
276	A	601	GLU	-1	-0.864	-0.925	36.087	8.085	8.085	0.000	0.000	0.000	0.000
277	A	602	ASN	0	0.038	-0.016	35.212	0.085	0.085	0.000	0.000	0.000	0.000
278	A	603	LYS	1	0.850	0.929	38.598	-7.227	-7.227	0.000	0.000	0.000	0.000
279	A	604	ALA	0	0.016	-0.002	41.277	-0.176	-0.176	0.000	0.000	0.000	0.000
280	A	605	ASP	-1	-0.869	-0.931	36.949	8.190	8.190	0.000	0.000	0.000	0.000
281	A	606	ILE	0	-0.088	-0.048	40.540	-0.075	-0.075	0.000	0.000	0.000	0.000
282	A	607	CYS	0	-0.101	-0.055	42.929	-0.153	-0.153	0.000	0.000	0.000	0.000
283	A	608	ALA	0	0.005	0.018	42.397	-0.135	-0.135	0.000	0.000	0.000	0.000
284	A	609	VAL	0	-0.018	0.007	41.621	-0.014	-0.014	0.000	0.000	0.000	0.000
285	A	610	ASP	-1	-0.856	-0.926	44.388	6.382	6.382	0.000	0.000	0.000	0.000
286	A	611	GLY	0	-0.008	-0.010	47.656	0.010	0.010	0.000	0.000	0.000	0.000
287	A	612	ALA	0	0.006	0.007	45.751	-0.062	-0.062	0.000	0.000	0.000	0.000
288	A	613	LEU	0	0.015	-0.008	47.715	-0.058	-0.058	0.000	0.000	0.000	0.000
289	A	614	ALA	0	0.053	0.021	50.159	-0.066	-0.066	0.000	0.000	0.000	0.000
290	A	615	PHE	0	0.045	0.024	47.322	-0.076	-0.076	0.000	0.000	0.000	0.000
291	A	616	LEU	0	-0.018	-0.018	46.259	-0.040	-0.040	0.000	0.000	0.000	0.000
292	A	617	VAL	0	-0.003	0.012	50.339	-0.046	-0.046	0.000	0.000	0.000	0.000
293	A	618	GLY	0	0.040	0.031	53.715	-0.095	-0.095	0.000	0.000	0.000	0.000
294	A	619	THR	0	-0.074	-0.060	49.331	-0.033	-0.033	0.000	0.000	0.000	0.000
295	A	620	LEU	0	-0.015	-0.007	52.810	-0.032	-0.032	0.000	0.000	0.000	0.000
296	A	621	THR	0	-0.029	-0.019	55.310	-0.096	-0.096	0.000	0.000	0.000	0.000
297	A	622	TYR	0	0.012	0.019	52.512	-0.063	-0.063	0.000	0.000	0.000	0.000
298	A	623	ARG	1	0.931	0.965	54.680	-5.177	-5.177	0.000	0.000	0.000	0.000
299	A	624	SER	0	-0.050	-0.021	51.945	0.049	0.049	0.000	0.000	0.000	0.000
300	A	625	GLN	0	0.005	-0.002	53.738	-0.158	-0.158	0.000	0.000	0.000	0.000
301	A	626	THR	0	0.021	0.005	51.112	-0.049	-0.049	0.000	0.000	0.000	0.000
302	A	627	ASN	0	0.010	-0.007	49.555	0.006	0.006	0.000	0.000	0.000	0.000
303	A	628	THR	0	0.052	0.014	52.814	0.080	0.080	0.000	0.000	0.000	0.000
304	A	629	LEU	0	0.021	0.010	54.511	-0.050	-0.050	0.000	0.000	0.000	0.000
305	A	630	ALA	0	0.021	0.020	49.018	0.061	0.061	0.000	0.000	0.000	0.000
306	A	631	ILE	0	0.050	0.021	48.779	0.104	0.104	0.000	0.000	0.000	0.000
307	A	632	ILE	0	0.007	0.025	50.303	0.052	0.052	0.000	0.000	0.000	0.000
308	A	633	GLU	-1	-0.883	-0.926	50.084	6.035	6.035	0.000	0.000	0.000	0.000
309	A	634	SER	0	-0.044	-0.032	46.039	0.119	0.119	0.000	0.000	0.000	0.000
310	A	635	GLY	0	0.025	0.011	47.174	0.113	0.113	0.000	0.000	0.000	0.000
311	A	636	GLY	0	0.033	0.003	49.146	0.007	0.007	0.000	0.000	0.000	0.000
312	A	637	GLY	0	-0.013	-0.001	47.806	-0.018	-0.018	0.000	0.000	0.000	0.000
313	A	638	ILE	0	-0.001	0.005	43.908	0.071	0.071	0.000	0.000	0.000	0.000
314	A	639	LEU	0	0.038	0.021	46.267	0.057	0.057	0.000	0.000	0.000	0.000
315	A	640	ARG	1	0.891	0.955	47.333	-6.494	-6.494	0.000	0.000	0.000	0.000
316	A	641	ASN	0	-0.062	-0.034	43.878	-0.124	-0.124	0.000	0.000	0.000	0.000
317	A	642	VAL	0	0.069	0.034	44.706	0.054	0.054	0.000	0.000	0.000	0.000
318	A	643	SER	0	-0.015	0.002	47.240	-0.080	-0.080	0.000	0.000	0.000	0.000
319	A	644	SER	0	-0.051	-0.027	48.202	-0.046	-0.046	0.000	0.000	0.000	0.000
320	A	645	LEU	0	-0.013	-0.006	44.985	-0.034	-0.034	0.000	0.000	0.000	0.000
321	A	646	ILE	0	0.038	0.004	48.894	-0.069	-0.069	0.000	0.000	0.000	0.000
322	A	647	ALA	0	-0.026	-0.006	51.552	-0.095	-0.095	0.000	0.000	0.000	0.000
323	A	648	THR	0	-0.048	-0.018	51.158	-0.102	-0.102	0.000	0.000	0.000	0.000
324	A	649	ASN	0	0.036	0.032	50.483	-0.172	-0.172	0.000	0.000	0.000	0.000
325	A	650	GLU	-1	-0.694	-0.832	53.753	5.186	5.186	0.000	0.000	0.000	0.000
326	A	651	ASP	-1	-0.846	-0.921	54.158	5.606	5.606	0.000	0.000	0.000	0.000
327	A	652	HIS	0	-0.009	-0.029	48.432	-0.023	-0.023	0.000	0.000	0.000	0.000
328	A	653	ARG	1	0.780	0.865	53.964	-5.517	-5.517	0.000	0.000	0.000	0.000
329	A	654	GLN	0	-0.038	-0.016	56.927	-0.102	-0.102	0.000	0.000	0.000	0.000
330	A	655	ILE	0	0.055	0.039	52.755	-0.046	-0.046	0.000	0.000	0.000	0.000
331	A	656	LEU	0	-0.038	-0.026	53.216	-0.021	-0.021	0.000	0.000	0.000	0.000
332	A	657	ARG	1	0.695	0.818	57.073	-5.256	-5.256	0.000	0.000	0.000	0.000
333	A	658	GLU	-1	-0.866	-0.926	58.867	5.224	5.224	0.000	0.000	0.000	0.000
334	A	659	ASN	0	-0.086	-0.043	57.068	-0.050	-0.050	0.000	0.000	0.000	0.000
335	A	660	ASN	0	-0.003	0.005	59.431	0.011	0.011	0.000	0.000	0.000	0.000
336	A	661	CYS	0	0.008	0.025	56.406	0.031	0.031	0.000	0.000	0.000	0.000
337	A	662	LEU	0	0.059	0.007	59.135	0.008	0.008	0.000	0.000	0.000	0.000
338	A	663	GLN	0	0.067	0.019	61.291	0.050	0.050	0.000	0.000	0.000	0.000
339	A	664	THR	0	-0.002	0.001	58.608	-0.050	-0.050	0.000	0.000	0.000	0.000
340	A	665	LEU	0	-0.014	-0.009	55.771	0.005	0.005	0.000	0.000	0.000	0.000
341	A	666	LEU	0	0.008	-0.005	59.762	0.003	0.003	0.000	0.000	0.000	0.000
342	A	667	GLN	0	-0.023	-0.013	62.590	-0.094	-0.094	0.000	0.000	0.000	0.000
343	A	668	HIS	0	-0.039	-0.028	55.768	0.030	0.030	0.000	0.000	0.000	0.000
344	A	669	LEU	0	-0.029	-0.016	60.067	0.053	0.053	0.000	0.000	0.000	0.000
345	A	670	LYS	1	0.940	0.969	62.187	-4.642	-4.642	0.000	0.000	0.000	0.000
346	A	671	SER	0	-0.025	0.006	58.561	-0.040	-0.040	0.000	0.000	0.000	0.000
347	A	672	HIS	0	0.046	0.020	61.211	0.018	0.018	0.000	0.000	0.000	0.000
348	A	673	SER	0	-0.045	-0.020	54.676	0.039	0.039	0.000	0.000	0.000	0.000
349	A	674	LEU	0	0.024	-0.011	54.754	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	675	THR	0	-0.015	-0.015	50.177	0.029	0.029	0.000	0.000	0.000	0.000
351	A	676	ILE	0	-0.025	-0.003	52.975	0.019	0.019	0.000	0.000	0.000	0.000
352	A	677	VAL	0	0.036	0.029	55.250	0.008	0.008	0.000	0.000	0.000	0.000
353	A	678	SER	0	-0.004	-0.018	53.237	-0.024	-0.024	0.000	0.000	0.000	0.000
354	A	679	ASN	0	0.010	0.001	50.180	0.089	0.089	0.000	0.000	0.000	0.000
355	A	680	ALA	0	0.050	0.055	53.459	0.029	0.029	0.000	0.000	0.000	0.000
356	A	681	CYS	0	-0.063	-0.019	56.800	0.010	0.010	0.000	0.000	0.000	0.000
357	A	682	GLY	0	0.027	0.010	53.489	0.010	0.010	0.000	0.000	0.000	0.000
358	A	683	THR	0	-0.009	-0.030	53.465	0.082	0.082	0.000	0.000	0.000	0.000
359	A	684	LEU	0	-0.025	-0.021	54.545	-0.030	-0.030	0.000	0.000	0.000	0.000
360	A	685	TRP	0	-0.044	-0.003	54.250	-0.044	-0.044	0.000	0.000	0.000	0.000
361	A	686	ASN	0	-0.030	-0.030	51.337	-0.046	-0.046	0.000	0.000	0.000	0.000
362	A	687	LEU	0	0.038	0.027	54.706	-0.023	-0.023	0.000	0.000	0.000	0.000
363	A	688	SER	0	-0.005	0.010	57.441	-0.082	-0.082	0.000	0.000	0.000	0.000
364	A	689	ALA	0	-0.015	0.002	57.920	-0.098	-0.098	0.000	0.000	0.000	0.000
365	A	690	ARG	1	0.920	0.938	57.627	-5.192	-5.192	0.000	0.000	0.000	0.000
366	A	691	ASN	0	0.060	0.030	59.822	-0.029	-0.029	0.000	0.000	0.000	0.000
367	A	692	PRO	0	0.070	0.033	61.981	-0.015	-0.015	0.000	0.000	0.000	0.000
368	A	693	LYS	1	0.876	0.931	62.791	-5.104	-5.104	0.000	0.000	0.000	0.000
369	A	694	ASP	-1	-0.747	-0.858	60.360	5.181	5.181	0.000	0.000	0.000	0.000
370	A	695	GLN	0	-0.108	-0.059	63.912	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	696	GLU	-1	-0.883	-0.941	65.884	4.430	4.430	0.000	0.000	0.000	0.000
372	A	697	ALA	0	0.039	0.031	65.663	-0.041	-0.041	0.000	0.000	0.000	0.000
373	A	698	LEU	0	0.020	-0.012	62.398	-0.033	-0.033	0.000	0.000	0.000	0.000
374	A	699	TRP	0	-0.073	-0.054	66.929	-0.072	-0.072	0.000	0.000	0.000	0.000
375	A	700	ASP	-1	-0.901	-0.937	70.382	4.339	4.339	0.000	0.000	0.000	0.000
376	A	701	MET	0	-0.134	-0.048	64.480	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	702	GLY	0	-0.001	0.016	70.042	-0.023	-0.023	0.000	0.000	0.000	0.000
378	A	703	ALA	0	-0.015	-0.022	65.955	0.012	0.012	0.000	0.000	0.000	0.000
379	A	704	VAL	0	0.014	0.002	67.885	0.029	0.029	0.000	0.000	0.000	0.000
380	A	705	SER	0	0.000	-0.013	69.605	0.017	0.017	0.000	0.000	0.000	0.000
381	A	706	MET	0	-0.011	0.004	66.026	-0.015	-0.015	0.000	0.000	0.000	0.000
382	A	707	LEU	0	0.007	0.008	62.890	0.056	0.056	0.000	0.000	0.000	0.000
383	A	708	LYS	1	0.955	0.976	66.092	-4.319	-4.319	0.000	0.000	0.000	0.000
384	A	709	ASN	0	-0.067	-0.027	68.077	-0.071	-0.071	0.000	0.000	0.000	0.000
385	A	710	LEU	0	0.013	0.001	62.138	0.029	0.029	0.000	0.000	0.000	0.000
386	A	711	ILE	0	-0.002	0.002	63.681	0.078	0.078	0.000	0.000	0.000	0.000
387	A	712	HIS	0	-0.001	0.007	64.626	0.082	0.082	0.000	0.000	0.000	0.000
388	A	713	SER	0	-0.024	-0.002	61.269	-0.015	-0.015	0.000	0.000	0.000	0.000
389	A	714	LYS	1	0.957	0.971	60.508	-5.204	-5.204	0.000	0.000	0.000	0.000
390	A	715	HIS	0	0.024	0.019	56.214	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	716	LYS	1	1.043	1.000	56.351	-5.527	-5.527	0.000	0.000	0.000	0.000
392	A	717	MET	0	0.040	0.022	51.572	-0.023	-0.023	0.000	0.000	0.000	0.000
393	A	718	ILE	0	0.032	0.020	55.557	-0.019	-0.019	0.000	0.000	0.000	0.000
394	A	719	ALA	0	0.008	0.020	58.244	-0.051	-0.051	0.000	0.000	0.000	0.000
395	A	720	MET	0	-0.048	-0.012	55.796	-0.026	-0.026	0.000	0.000	0.000	0.000
396	A	721	GLY	0	0.044	0.014	57.445	-0.038	-0.038	0.000	0.000	0.000	0.000
397	A	722	SER	0	0.001	-0.018	57.994	-0.066	-0.066	0.000	0.000	0.000	0.000
398	A	723	ALA	0	0.031	0.014	61.602	-0.063	-0.063	0.000	0.000	0.000	0.000
399	A	724	ALA	0	-0.067	-0.029	58.954	-0.065	-0.065	0.000	0.000	0.000	0.000
400	A	725	ALA	0	0.056	0.025	60.381	-0.023	-0.023	0.000	0.000	0.000	0.000
401	A	726	LEU	0	-0.036	-0.017	61.882	-0.073	-0.073	0.000	0.000	0.000	0.000
402	A	727	ARG	1	0.929	0.962	60.167	-5.273	-5.273	0.000	0.000	0.000	0.000
403	A	728	ASN	0	-0.045	-0.029	59.507	-0.059	-0.059	0.000	0.000	0.000	0.000
404	A	729	LEU	0	0.027	0.020	63.977	-0.037	-0.037	0.000	0.000	0.000	0.000
405	A	730	MET	0	-0.060	-0.019	66.941	-0.106	-0.106	0.000	0.000	0.000	0.000
406	A	731	ALA	0	-0.033	0.001	67.029	-0.072	-0.072	0.000	0.000	0.000	0.000
407	A	732	ASN	0	-0.028	-0.014	67.411	0.010	0.010	0.000	0.000	0.000	0.000
408	A	733	ARG	1	0.930	0.969	70.150	-4.294	-4.294	0.000	0.000	0.000	0.000
409	A	734	PRO	0	0.076	0.050	73.002	-0.045	-0.045	0.000	0.000	0.000	0.000
410	A	735	ALA	0	0.040	0.027	75.946	-0.071	-0.071	0.000	0.000	0.000	0.000
411	A	736	LYS	1	0.954	0.974	77.361	-3.845	-3.845	0.000	0.000	0.000	0.000

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