FMO DATABASE

FMODB ID: Q4VGY

Calculation Name: 4E6N-C-Xray549

Preferred Name:

Target Type:

Ligand Name: adenosine monophosphate | magnesium ion

Ligand 3-letter code: AMP | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4E6N

Chain ID: C

ChEMBL ID:

UniProt ID: A3DJ37

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	407
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7353895.361783
FMO2-HF: Nuclear repulsion	7187706.953634
FMO2-HF: Total energy	-166188.408148
FMO2-MP2: Total energy	-166663.567701

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(C:453:GLY)

Summations of interaction energy for fragment #1(C:453:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-95.759	-93.937	7.552	-4.345	-5.03	-0.063

Interaction energy analysis for fragmet #1(C:453:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.806 / q_NPA : 0.902

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	C	455	LYS	1	0.897	0.949	3.824	32.319	32.901	-0.005	-0.225	-0.353	0.000
17	C	469	GLU	-1	-0.780	-0.886	1.841	-83.675	-82.608	7.558	-4.064	-4.561	-0.063
18	C	470	GLU	-1	-0.852	-0.938	4.258	-36.331	-36.158	-0.001	-0.056	-0.116	0.000
4	C	456	ILE	0	-0.016	-0.004	6.782	2.992	2.992	0.000	0.000	0.000	0.000
5	C	457	ILE	0	0.013	0.005	10.373	-0.026	-0.026	0.000	0.000	0.000	0.000
6	C	458	THR	0	-0.029	-0.008	13.532	0.424	0.424	0.000	0.000	0.000	0.000
7	C	459	THR	0	-0.027	-0.035	16.993	0.466	0.466	0.000	0.000	0.000	0.000
8	C	460	ARG	1	0.873	0.915	20.220	11.831	11.831	0.000	0.000	0.000	0.000
9	C	461	LEU	0	-0.057	-0.019	23.178	0.525	0.525	0.000	0.000	0.000	0.000
10	C	462	MET	0	-0.014	-0.003	18.888	0.301	0.301	0.000	0.000	0.000	0.000
11	C	463	SER	0	0.050	0.037	19.279	-0.859	-0.859	0.000	0.000	0.000	0.000
12	C	464	SER	0	-0.014	-0.009	14.754	-1.226	-1.226	0.000	0.000	0.000	0.000
13	C	465	ILE	0	0.017	0.016	14.085	0.801	0.801	0.000	0.000	0.000	0.000
14	C	466	THR	0	-0.020	-0.014	8.955	-0.713	-0.713	0.000	0.000	0.000	0.000
15	C	467	ILE	0	-0.016	0.003	8.393	2.161	2.161	0.000	0.000	0.000	0.000
16	C	468	HIS	0	0.075	0.039	6.460	-8.578	-8.578	0.000	0.000	0.000	0.000
19	C	471	ASN	0	-0.023	-0.025	7.794	0.605	0.605	0.000	0.000	0.000	0.000
20	C	472	SER	0	-0.019	-0.021	5.610	2.524	2.524	0.000	0.000	0.000	0.000
21	C	473	ILE	0	-0.031	-0.024	5.847	2.506	2.506	0.000	0.000	0.000	0.000
22	C	474	ALA	0	-0.002	0.012	8.487	3.005	3.005	0.000	0.000	0.000	0.000
23	C	475	ALA	0	0.017	0.009	11.140	1.986	1.986	0.000	0.000	0.000	0.000
24	C	476	LEU	0	-0.017	-0.016	8.557	1.524	1.524	0.000	0.000	0.000	0.000
25	C	477	GLU	-1	-0.852	-0.908	11.725	-16.143	-16.143	0.000	0.000	0.000	0.000
26	C	478	VAL	0	0.031	0.001	14.523	1.288	1.288	0.000	0.000	0.000	0.000
27	C	479	MET	0	-0.019	0.015	14.419	1.544	1.544	0.000	0.000	0.000	0.000
28	C	480	SER	0	-0.051	-0.035	14.004	0.618	0.618	0.000	0.000	0.000	0.000
29	C	481	ARG	1	0.832	0.923	16.754	18.360	18.360	0.000	0.000	0.000	0.000
30	C	482	PHE	0	-0.040	-0.031	19.583	0.847	0.847	0.000	0.000	0.000	0.000
31	C	483	ALA	0	-0.020	0.011	19.603	0.636	0.636	0.000	0.000	0.000	0.000
32	C	484	ALA	0	0.012	0.006	21.558	0.403	0.403	0.000	0.000	0.000	0.000
33	C	485	ASP	-1	-0.773	-0.870	22.087	-13.719	-13.719	0.000	0.000	0.000	0.000
34	C	486	PRO	0	0.019	-0.008	18.941	0.174	0.174	0.000	0.000	0.000	0.000
35	C	487	HIS	1	0.802	0.885	21.056	12.784	12.784	0.000	0.000	0.000	0.000
36	C	488	TRP	0	0.064	0.024	24.020	0.203	0.203	0.000	0.000	0.000	0.000
37	C	489	LEU	0	-0.090	-0.012	20.225	0.067	0.067	0.000	0.000	0.000	0.000
38	C	490	ILE	0	0.016	-0.005	21.277	-0.814	-0.814	0.000	0.000	0.000	0.000
39	C	491	TYR	0	-0.053	-0.051	22.636	-0.251	-0.251	0.000	0.000	0.000	0.000
40	C	492	LEU	0	-0.015	0.009	18.664	0.020	0.020	0.000	0.000	0.000	0.000
41	C	493	PRO	0	-0.006	0.014	22.216	-0.103	-0.103	0.000	0.000	0.000	0.000
42	C	494	PRO	0	-0.038	-0.009	22.300	-0.377	-0.377	0.000	0.000	0.000	0.000
43	C	495	THR	0	-0.032	-0.027	21.711	1.120	1.120	0.000	0.000	0.000	0.000
44	C	496	MET	0	-0.019	-0.013	23.902	0.346	0.346	0.000	0.000	0.000	0.000
45	C	497	SER	0	0.030	0.003	27.069	-0.151	-0.151	0.000	0.000	0.000	0.000
46	C	498	PRO	0	-0.021	0.018	28.470	0.264	0.264	0.000	0.000	0.000	0.000
47	C	499	CYS	0	0.033	0.014	31.737	-0.248	-0.248	0.000	0.000	0.000	0.000
48	C	500	GLU	-1	-0.791	-0.885	33.930	-9.957	-9.957	0.000	0.000	0.000	0.000
49	C	501	THR	0	-0.038	-0.026	35.220	0.178	0.178	0.000	0.000	0.000	0.000
50	C	502	SER	0	-0.029	-0.009	37.613	0.200	0.200	0.000	0.000	0.000	0.000
51	C	503	LYS	1	0.918	0.943	40.466	7.903	7.903	0.000	0.000	0.000	0.000
52	C	504	LYS	1	0.889	0.979	44.306	6.828	6.828	0.000	0.000	0.000	0.000
53	C	505	GLU	-1	-0.811	-0.922	45.961	-6.643	-6.643	0.000	0.000	0.000	0.000
54	C	506	GLY	0	0.013	0.024	46.526	-0.014	-0.014	0.000	0.000	0.000	0.000
55	C	507	MET	0	-0.053	-0.012	43.673	-0.065	-0.065	0.000	0.000	0.000	0.000
56	C	508	LEU	0	0.013	0.012	36.585	-0.033	-0.033	0.000	0.000	0.000	0.000
57	C	509	GLU	-1	-0.725	-0.833	34.689	-9.574	-9.574	0.000	0.000	0.000	0.000
58	C	510	HIS	0	0.040	0.007	39.303	0.151	0.151	0.000	0.000	0.000	0.000
59	C	511	PRO	0	0.044	0.007	40.701	-0.193	-0.193	0.000	0.000	0.000	0.000
60	C	512	ILE	0	0.018	0.029	41.519	-0.114	-0.114	0.000	0.000	0.000	0.000
61	C	513	GLU	-1	-0.806	-0.924	38.190	-7.870	-7.870	0.000	0.000	0.000	0.000
62	C	514	ALA	0	-0.040	-0.026	37.096	-0.265	-0.265	0.000	0.000	0.000	0.000
63	C	515	PHE	0	0.020	0.000	38.008	-0.159	-0.159	0.000	0.000	0.000	0.000
64	C	516	GLU	-1	-0.748	-0.830	40.244	-7.659	-7.659	0.000	0.000	0.000	0.000
65	C	517	TYR	0	-0.024	0.020	30.587	-0.188	-0.188	0.000	0.000	0.000	0.000
66	C	518	PHE	0	0.043	0.010	33.887	-0.188	-0.188	0.000	0.000	0.000	0.000
67	C	519	ARG	1	0.856	0.895	37.685	7.430	7.430	0.000	0.000	0.000	0.000
68	C	520	THR	0	-0.098	-0.078	37.989	-0.011	-0.011	0.000	0.000	0.000	0.000
69	C	521	ARG	1	0.844	0.922	32.593	9.418	9.418	0.000	0.000	0.000	0.000
70	C	522	GLY	0	0.034	0.022	36.890	-0.145	-0.145	0.000	0.000	0.000	0.000
71	C	523	VAL	0	-0.051	-0.017	36.099	0.117	0.117	0.000	0.000	0.000	0.000
72	C	524	GLY	0	0.048	0.019	39.424	0.051	0.051	0.000	0.000	0.000	0.000
73	C	525	LYS	1	0.906	0.963	41.886	7.645	7.645	0.000	0.000	0.000	0.000
74	C	526	VAL	0	0.006	0.002	38.965	-0.255	-0.255	0.000	0.000	0.000	0.000
75	C	527	VAL	0	-0.002	0.001	39.476	0.243	0.243	0.000	0.000	0.000	0.000
76	C	528	CYS	0	-0.042	0.000	39.145	-0.304	-0.304	0.000	0.000	0.000	0.000
77	C	529	GLU	-1	-0.731	-0.881	37.467	-8.636	-8.636	0.000	0.000	0.000	0.000
78	C	530	GLN	0	0.024	0.000	39.295	-0.014	-0.014	0.000	0.000	0.000	0.000
79	C	531	LYS	1	0.744	0.867	32.365	9.519	9.519	0.000	0.000	0.000	0.000
80	C	532	HIS	0	0.004	-0.014	36.907	0.188	0.188	0.000	0.000	0.000	0.000
81	C	533	MET	0	-0.027	-0.002	34.800	-0.250	-0.250	0.000	0.000	0.000	0.000
82	C	534	GLY	0	0.037	0.003	34.805	0.275	0.275	0.000	0.000	0.000	0.000
83	C	535	SER	0	-0.066	-0.034	30.616	-0.348	-0.348	0.000	0.000	0.000	0.000
84	C	536	ARG	1	0.864	0.938	27.382	11.527	11.527	0.000	0.000	0.000	0.000
85	C	537	ALA	0	-0.017	-0.016	28.889	-0.375	-0.375	0.000	0.000	0.000	0.000
86	C	538	VAL	0	-0.021	-0.007	25.902	0.184	0.184	0.000	0.000	0.000	0.000
87	C	539	VAL	0	0.008	-0.005	29.253	-0.005	-0.005	0.000	0.000	0.000	0.000
88	C	540	ILE	0	-0.029	-0.012	27.519	0.081	0.081	0.000	0.000	0.000	0.000
89	C	541	VAL	0	0.032	0.018	32.099	0.071	0.071	0.000	0.000	0.000	0.000
90	C	542	CYS	0	-0.009	0.013	33.530	-0.090	-0.090	0.000	0.000	0.000	0.000
91	C	543	LYS	1	0.918	0.970	36.291	7.625	7.625	0.000	0.000	0.000	0.000
92	C	544	ASP	-1	-0.839	-0.917	38.731	-7.899	-7.899	0.000	0.000	0.000	0.000
93	C	545	SER	0	0.025	-0.026	36.225	-0.162	-0.162	0.000	0.000	0.000	0.000
94	C	546	GLN	0	0.015	0.017	35.594	-0.243	-0.243	0.000	0.000	0.000	0.000
95	C	547	VAL	0	-0.037	-0.014	35.211	-0.223	-0.223	0.000	0.000	0.000	0.000
96	C	548	ALA	0	0.015	0.007	32.346	-0.286	-0.286	0.000	0.000	0.000	0.000
97	C	549	GLU	-1	-0.958	-0.971	31.314	-9.527	-9.527	0.000	0.000	0.000	0.000
98	C	550	LYS	1	0.908	0.947	31.353	8.360	8.360	0.000	0.000	0.000	0.000
99	C	551	ARG	1	0.788	0.881	28.285	10.487	10.487	0.000	0.000	0.000	0.000
100	C	552	PHE	0	-0.010	-0.013	27.312	-0.338	-0.338	0.000	0.000	0.000	0.000
101	C	553	GLY	0	-0.009	0.001	26.626	-0.599	-0.599	0.000	0.000	0.000	0.000
102	C	554	VAL	0	-0.046	-0.021	27.560	-0.346	-0.346	0.000	0.000	0.000	0.000
103	C	555	LEU	0	0.008	-0.012	28.015	0.299	0.299	0.000	0.000	0.000	0.000
104	C	556	ASP	-1	-0.862	-0.894	30.091	-10.240	-10.240	0.000	0.000	0.000	0.000
105	C	557	GLY	0	0.028	0.022	31.992	0.269	0.269	0.000	0.000	0.000	0.000
106	C	558	THR	0	-0.047	-0.037	31.683	0.248	0.248	0.000	0.000	0.000	0.000
107	C	559	ALA	0	0.044	0.010	34.203	-0.074	-0.074	0.000	0.000	0.000	0.000
108	C	560	GLY	0	-0.028	-0.028	33.064	0.169	0.169	0.000	0.000	0.000	0.000
109	C	561	ILE	0	-0.055	-0.005	27.096	-0.109	-0.109	0.000	0.000	0.000	0.000
110	C	562	CYS	0	-0.004	0.010	31.270	0.011	0.011	0.000	0.000	0.000	0.000
111	C	563	TYR	0	-0.015	-0.034	23.825	-0.058	-0.058	0.000	0.000	0.000	0.000
112	C	564	THR	0	0.040	0.024	25.134	-0.107	-0.107	0.000	0.000	0.000	0.000
113	C	565	ARG	1	0.882	0.902	20.811	14.028	14.028	0.000	0.000	0.000	0.000
114	C	566	THR	0	-0.055	-0.032	20.530	-0.606	-0.606	0.000	0.000	0.000	0.000
115	C	567	GLY	0	0.047	0.028	20.481	-0.612	-0.612	0.000	0.000	0.000	0.000
116	C	568	ARG	1	0.938	0.993	20.418	14.706	14.706	0.000	0.000	0.000	0.000
117	C	569	HIS	1	0.913	0.932	24.334	11.173	11.173	0.000	0.000	0.000	0.000
118	C	570	PHE	0	-0.002	-0.003	27.941	-0.168	-0.168	0.000	0.000	0.000	0.000
119	C	571	PHE	0	0.030	0.009	30.466	0.048	0.048	0.000	0.000	0.000	0.000
120	C	572	ASP	-1	-0.917	-0.958	31.080	-10.466	-10.466	0.000	0.000	0.000	0.000
121	C	573	ASP	-1	-0.838	-0.900	32.616	-8.437	-8.437	0.000	0.000	0.000	0.000
122	C	574	MET	0	0.013	-0.010	29.973	-0.026	-0.026	0.000	0.000	0.000	0.000
123	C	575	GLN	0	-0.073	-0.044	35.172	0.206	0.206	0.000	0.000	0.000	0.000
124	C	576	LEU	0	0.051	0.033	37.686	0.108	0.108	0.000	0.000	0.000	0.000
125	C	577	GLU	-1	-0.799	-0.889	31.437	-10.363	-10.363	0.000	0.000	0.000	0.000
126	C	578	ALA	0	0.011	0.001	35.960	0.031	0.031	0.000	0.000	0.000	0.000
127	C	579	GLU	-1	-0.883	-0.941	38.226	-7.353	-7.353	0.000	0.000	0.000	0.000
128	C	580	LEU	0	0.009	-0.007	35.831	0.117	0.117	0.000	0.000	0.000	0.000
129	C	581	ILE	0	-0.054	-0.027	34.130	0.082	0.082	0.000	0.000	0.000	0.000
130	C	582	ASP	-1	-0.875	-0.929	38.151	-7.748	-7.748	0.000	0.000	0.000	0.000
131	C	583	ARG	1	0.712	0.815	41.708	7.243	7.243	0.000	0.000	0.000	0.000
132	C	584	VAL	0	0.024	0.002	38.208	0.115	0.115	0.000	0.000	0.000	0.000
133	C	585	ARG	1	0.769	0.880	38.083	8.248	8.248	0.000	0.000	0.000	0.000
134	C	586	LYS	1	0.927	0.972	41.973	7.285	7.285	0.000	0.000	0.000	0.000
135	C	587	VAL	0	-0.009	0.005	43.940	0.183	0.183	0.000	0.000	0.000	0.000
136	C	588	LEU	0	0.001	0.018	39.129	0.072	0.072	0.000	0.000	0.000	0.000
137	C	589	ASP	-1	-0.905	-0.954	43.756	-7.166	-7.166	0.000	0.000	0.000	0.000
138	C	590	LYS	1	0.753	0.853	46.320	6.711	6.711	0.000	0.000	0.000	0.000
139	C	591	SER	0	-0.031	-0.018	45.736	0.097	0.097	0.000	0.000	0.000	0.000
140	C	592	GLY	0	0.019	0.009	47.734	0.029	0.029	0.000	0.000	0.000	0.000
141	C	593	PHE	0	-0.006	0.001	38.369	-0.070	-0.070	0.000	0.000	0.000	0.000
142	C	594	TRP	0	-0.009	-0.040	38.391	-0.125	-0.125	0.000	0.000	0.000	0.000
143	C	595	GLY	0	-0.011	0.006	43.162	-0.060	-0.060	0.000	0.000	0.000	0.000
144	C	596	ASP	-1	-0.834	-0.881	45.313	-6.869	-6.869	0.000	0.000	0.000	0.000
145	C	597	PHE	0	-0.066	-0.040	39.063	-0.106	-0.106	0.000	0.000	0.000	0.000
146	C	598	ASN	0	-0.076	-0.028	40.335	-0.082	-0.082	0.000	0.000	0.000	0.000
147	C	599	THR	0	-0.029	-0.023	36.980	-0.284	-0.284	0.000	0.000	0.000	0.000
148	C	600	ASP	-1	-0.836	-0.935	37.054	-8.444	-8.444	0.000	0.000	0.000	0.000
149	C	601	TRP	0	-0.041	-0.034	30.348	-0.200	-0.200	0.000	0.000	0.000	0.000
150	C	602	VAL	0	0.014	0.016	34.650	0.075	0.075	0.000	0.000	0.000	0.000
151	C	603	CYS	0	-0.052	-0.001	28.223	-0.195	-0.195	0.000	0.000	0.000	0.000
152	C	604	LEU	0	0.034	0.013	31.922	0.112	0.112	0.000	0.000	0.000	0.000
153	C	605	ASP	-1	-0.716	-0.853	29.346	-11.626	-11.626	0.000	0.000	0.000	0.000
154	C	606	CYS	0	0.010	0.024	31.544	0.454	0.454	0.000	0.000	0.000	0.000
155	C	607	GLU	-1	-0.883	-0.938	32.159	-10.501	-10.501	0.000	0.000	0.000	0.000
156	C	608	LEU	0	-0.030	-0.012	34.189	0.273	0.273	0.000	0.000	0.000	0.000
157	C	609	MET	0	-0.025	0.005	35.568	-0.267	-0.267	0.000	0.000	0.000	0.000
158	C	610	PRO	0	0.043	0.024	38.412	0.069	0.069	0.000	0.000	0.000	0.000
159	C	611	TRP	0	0.041	0.008	32.756	-0.086	-0.086	0.000	0.000	0.000	0.000
160	C	612	SER	0	0.007	-0.015	35.488	-0.265	-0.265	0.000	0.000	0.000	0.000
161	C	613	ALA	0	0.000	0.012	36.869	-0.080	-0.080	0.000	0.000	0.000	0.000
162	C	614	LYS	1	0.857	0.927	29.529	10.388	10.388	0.000	0.000	0.000	0.000
163	C	615	ALA	0	-0.014	-0.001	32.183	-0.254	-0.254	0.000	0.000	0.000	0.000
164	C	616	GLN	0	-0.003	-0.006	33.630	0.040	0.040	0.000	0.000	0.000	0.000
165	C	617	LYS	1	0.891	0.943	30.368	9.894	9.894	0.000	0.000	0.000	0.000
166	C	618	LEU	0	0.029	0.009	29.462	0.019	0.019	0.000	0.000	0.000	0.000
167	C	619	LEU	0	-0.008	0.001	33.579	0.188	0.188	0.000	0.000	0.000	0.000
168	C	620	GLU	-1	-0.898	-0.920	36.891	-8.283	-8.283	0.000	0.000	0.000	0.000
169	C	621	GLU	-1	-0.879	-0.943	32.291	-9.758	-9.758	0.000	0.000	0.000	0.000
170	C	622	GLN	0	-0.037	-0.010	32.210	-0.031	-0.031	0.000	0.000	0.000	0.000
171	C	623	TYR	0	-0.006	-0.008	33.126	0.186	0.186	0.000	0.000	0.000	0.000
172	C	624	SER	0	-0.016	-0.021	38.028	0.269	0.269	0.000	0.000	0.000	0.000
173	C	625	ALA	0	0.049	0.039	38.650	0.234	0.234	0.000	0.000	0.000	0.000
174	C	626	VAL	0	0.018	0.018	37.989	0.206	0.206	0.000	0.000	0.000	0.000
175	C	627	GLY	0	0.026	0.010	40.979	0.195	0.195	0.000	0.000	0.000	0.000
176	C	628	ILE	0	-0.044	-0.021	43.610	0.231	0.231	0.000	0.000	0.000	0.000
177	C	629	SER	0	-0.006	-0.023	42.811	0.152	0.152	0.000	0.000	0.000	0.000
178	C	630	GLY	0	0.045	0.008	44.628	0.139	0.139	0.000	0.000	0.000	0.000
179	C	631	ARG	1	0.904	0.938	45.892	6.817	6.817	0.000	0.000	0.000	0.000
180	C	632	VAL	0	0.023	0.022	48.976	0.139	0.139	0.000	0.000	0.000	0.000
181	C	633	VAL	0	-0.019	-0.018	47.209	0.132	0.132	0.000	0.000	0.000	0.000
182	C	634	LEU	0	-0.044	-0.018	46.938	0.095	0.095	0.000	0.000	0.000	0.000
183	C	635	ASP	-1	-0.824	-0.897	51.086	-6.037	-6.037	0.000	0.000	0.000	0.000
184	C	636	GLU	-1	-0.823	-0.902	53.900	-5.441	-5.441	0.000	0.000	0.000	0.000
185	C	637	ALA	0	-0.009	0.001	52.901	0.108	0.108	0.000	0.000	0.000	0.000
186	C	638	VAL	0	-0.001	0.005	54.416	0.101	0.101	0.000	0.000	0.000	0.000
187	C	639	LYS	1	0.842	0.913	56.793	5.555	5.555	0.000	0.000	0.000	0.000
188	C	640	LEU	0	-0.009	-0.005	56.639	0.115	0.115	0.000	0.000	0.000	0.000
189	C	641	LEU	0	-0.006	-0.006	55.187	0.097	0.097	0.000	0.000	0.000	0.000
190	C	642	LYS	1	0.917	0.967	59.600	5.115	5.115	0.000	0.000	0.000	0.000
191	C	643	GLN	0	-0.006	-0.010	62.398	0.040	0.040	0.000	0.000	0.000	0.000
192	C	644	ALA	0	0.002	-0.003	61.949	0.087	0.087	0.000	0.000	0.000	0.000
193	C	645	SER	0	-0.068	-0.040	63.024	0.082	0.082	0.000	0.000	0.000	0.000
194	C	646	LEU	0	-0.059	-0.038	64.796	0.057	0.057	0.000	0.000	0.000	0.000
195	C	647	ASN	0	-0.111	-0.041	67.270	0.142	0.142	0.000	0.000	0.000	0.000
196	C	648	LYS	0	-0.006	0.019	64.948	0.307	0.307	0.000	0.000	0.000	0.000
197	C	660	GLY	0	0.024	0.003	55.433	-0.046	-0.046	0.000	0.000	0.000	0.000
198	C	661	LYS	1	0.900	0.944	53.451	5.988	5.988	0.000	0.000	0.000	0.000
199	C	662	ASN	0	0.039	0.020	57.590	-0.062	-0.062	0.000	0.000	0.000	0.000
200	C	663	ALA	0	0.021	0.008	56.725	-0.082	-0.082	0.000	0.000	0.000	0.000
201	C	664	ASP	-1	-0.763	-0.880	58.693	-5.095	-5.095	0.000	0.000	0.000	0.000
202	C	665	ILE	0	0.018	0.001	59.177	-0.102	-0.102	0.000	0.000	0.000	0.000
203	C	666	ASN	0	-0.009	-0.009	60.029	-0.024	-0.024	0.000	0.000	0.000	0.000
204	C	667	GLU	-1	-0.909	-0.943	56.866	-5.638	-5.638	0.000	0.000	0.000	0.000
205	C	668	LEU	0	-0.044	-0.020	54.362	-0.133	-0.133	0.000	0.000	0.000	0.000
206	C	669	LEU	0	0.025	0.009	55.311	-0.094	-0.094	0.000	0.000	0.000	0.000
207	C	670	GLN	0	0.018	0.030	55.015	0.032	0.032	0.000	0.000	0.000	0.000
208	C	671	ARG	1	0.863	0.921	47.038	6.568	6.568	0.000	0.000	0.000	0.000
209	C	672	PHE	0	-0.028	-0.040	50.314	-0.176	-0.176	0.000	0.000	0.000	0.000
210	C	673	THR	0	-0.011	-0.015	52.479	-0.044	-0.044	0.000	0.000	0.000	0.000
211	C	674	GLU	-1	-0.881	-0.937	50.204	-6.418	-6.418	0.000	0.000	0.000	0.000
212	C	675	ARG	1	0.794	0.853	45.237	6.794	6.794	0.000	0.000	0.000	0.000
213	C	676	SER	0	-0.047	-0.024	48.365	-0.150	-0.150	0.000	0.000	0.000	0.000
214	C	677	GLU	-1	-0.909	-0.960	50.004	-6.082	-6.082	0.000	0.000	0.000	0.000
215	C	678	MET	0	-0.083	-0.028	45.865	-0.168	-0.168	0.000	0.000	0.000	0.000
216	C	679	MET	0	-0.020	0.011	43.244	-0.240	-0.240	0.000	0.000	0.000	0.000
217	C	680	GLN	0	-0.028	-0.037	46.124	-0.161	-0.161	0.000	0.000	0.000	0.000
218	C	681	LYS	1	0.972	0.988	47.029	6.354	6.354	0.000	0.000	0.000	0.000
219	C	682	TYR	0	-0.037	-0.029	38.794	-0.186	-0.186	0.000	0.000	0.000	0.000
220	C	683	VAL	0	-0.048	-0.014	42.971	-0.152	-0.152	0.000	0.000	0.000	0.000
221	C	684	GLU	-1	-0.918	-0.955	44.936	-6.463	-6.463	0.000	0.000	0.000	0.000
222	C	685	ALA	0	-0.056	-0.014	42.205	0.008	0.008	0.000	0.000	0.000	0.000
223	C	686	TYR	0	0.052	0.008	39.459	-0.025	-0.025	0.000	0.000	0.000	0.000
224	C	687	ARG	1	0.951	0.969	41.147	6.706	6.706	0.000	0.000	0.000	0.000
225	C	688	LYS	1	0.919	0.978	43.459	7.001	7.001	0.000	0.000	0.000	0.000
226	C	689	TYR	0	-0.036	-0.025	39.161	-0.029	-0.029	0.000	0.000	0.000	0.000
227	C	690	CYS	0	-0.077	-0.039	40.049	-0.280	-0.280	0.000	0.000	0.000	0.000
228	C	691	TRP	0	-0.010	-0.010	41.956	0.161	0.161	0.000	0.000	0.000	0.000
229	C	692	PRO	0	-0.005	-0.005	42.655	-0.206	-0.206	0.000	0.000	0.000	0.000
230	C	693	VAL	0	-0.006	-0.009	40.613	0.039	0.039	0.000	0.000	0.000	0.000
231	C	694	ASN	0	-0.068	-0.035	43.487	-0.061	-0.061	0.000	0.000	0.000	0.000
232	C	695	SER	0	-0.028	-0.006	44.746	0.046	0.046	0.000	0.000	0.000	0.000
233	C	696	ILE	0	0.074	0.028	40.982	-0.116	-0.116	0.000	0.000	0.000	0.000
234	C	697	ASP	-1	-0.843	-0.910	43.368	-6.965	-6.965	0.000	0.000	0.000	0.000
235	C	698	ASP	-1	-0.833	-0.901	44.332	-6.917	-6.917	0.000	0.000	0.000	0.000
236	C	699	LEU	0	-0.039	-0.010	38.692	-0.136	-0.136	0.000	0.000	0.000	0.000
237	C	700	LYS	1	0.864	0.920	40.755	7.263	7.263	0.000	0.000	0.000	0.000
238	C	701	LEU	0	0.027	0.014	35.513	-0.264	-0.264	0.000	0.000	0.000	0.000
239	C	702	ALA	0	0.031	0.014	37.767	0.235	0.235	0.000	0.000	0.000	0.000
240	C	703	PRO	0	0.005	-0.012	36.023	-0.299	-0.299	0.000	0.000	0.000	0.000
241	C	704	PHE	0	-0.033	-0.034	31.338	0.168	0.168	0.000	0.000	0.000	0.000
242	C	705	HIS	0	-0.088	-0.050	30.746	0.189	0.189	0.000	0.000	0.000	0.000
243	C	706	ILE	0	0.045	0.026	34.161	-0.088	-0.088	0.000	0.000	0.000	0.000
244	C	707	LEU	0	-0.035	-0.021	27.954	-0.014	-0.014	0.000	0.000	0.000	0.000
245	C	708	ALA	0	-0.028	-0.032	30.059	-0.100	-0.100	0.000	0.000	0.000	0.000
246	C	709	THR	0	0.032	0.038	32.070	0.141	0.141	0.000	0.000	0.000	0.000
247	C	710	GLU	-1	-0.743	-0.846	33.359	-10.036	-10.036	0.000	0.000	0.000	0.000
248	C	711	GLY	0	-0.012	-0.004	33.867	0.198	0.198	0.000	0.000	0.000	0.000
249	C	712	LYS	1	0.784	0.877	33.528	8.972	8.972	0.000	0.000	0.000	0.000
250	C	713	VAL	0	0.048	0.031	28.329	-0.029	-0.029	0.000	0.000	0.000	0.000
251	C	714	HIS	0	-0.019	-0.025	31.659	0.280	0.280	0.000	0.000	0.000	0.000
252	C	715	SER	0	0.002	-0.002	29.615	0.263	0.263	0.000	0.000	0.000	0.000
253	C	716	ASP	-1	-0.800	-0.885	32.175	-9.025	-9.025	0.000	0.000	0.000	0.000
254	C	717	LYS	1	0.827	0.921	35.202	8.955	8.955	0.000	0.000	0.000	0.000
255	C	718	ASN	0	0.012	0.011	36.674	-0.180	-0.180	0.000	0.000	0.000	0.000
256	C	719	HIS	1	0.897	0.922	33.594	9.348	9.348	0.000	0.000	0.000	0.000
257	C	720	ILE	0	0.030	0.033	38.750	-0.014	-0.014	0.000	0.000	0.000	0.000
258	C	721	TRP	0	0.086	0.042	37.477	-0.011	-0.011	0.000	0.000	0.000	0.000
259	C	722	HIS	0	-0.027	0.006	34.428	0.040	0.040	0.000	0.000	0.000	0.000
260	C	723	MET	0	-0.018	0.010	38.747	0.051	0.051	0.000	0.000	0.000	0.000
261	C	724	ASP	-1	-0.874	-0.939	41.852	-7.027	-7.027	0.000	0.000	0.000	0.000
262	C	725	THR	0	-0.056	-0.041	40.919	0.163	0.163	0.000	0.000	0.000	0.000
263	C	726	ILE	0	-0.012	-0.010	37.293	0.041	0.041	0.000	0.000	0.000	0.000
264	C	727	ALA	0	0.001	0.007	41.686	0.087	0.087	0.000	0.000	0.000	0.000
265	C	728	LYS	1	0.891	0.958	45.246	6.840	6.840	0.000	0.000	0.000	0.000
266	C	729	TYR	0	-0.057	-0.092	42.927	0.093	0.093	0.000	0.000	0.000	0.000
267	C	730	CYS	0	-0.051	-0.018	39.396	-0.065	-0.065	0.000	0.000	0.000	0.000
268	C	731	THR	0	-0.033	-0.015	42.872	0.023	0.023	0.000	0.000	0.000	0.000
269	C	732	GLN	0	-0.007	0.002	45.347	0.250	0.250	0.000	0.000	0.000	0.000
270	C	733	ASP	-1	-0.871	-0.927	48.520	-6.317	-6.317	0.000	0.000	0.000	0.000
271	C	734	ASP	-1	-0.740	-0.840	46.300	-6.997	-6.997	0.000	0.000	0.000	0.000
272	C	735	SER	0	-0.030	-0.007	46.585	-0.134	-0.134	0.000	0.000	0.000	0.000
273	C	736	LEU	0	0.016	0.030	41.476	-0.072	-0.072	0.000	0.000	0.000	0.000
274	C	737	ILE	0	-0.029	-0.012	40.597	-0.264	-0.264	0.000	0.000	0.000	0.000
275	C	738	MET	0	-0.010	0.001	42.133	0.169	0.169	0.000	0.000	0.000	0.000
276	C	739	ALA	0	0.035	0.009	42.269	-0.184	-0.184	0.000	0.000	0.000	0.000
277	C	740	THR	0	-0.007	0.002	39.567	0.029	0.029	0.000	0.000	0.000	0.000
278	C	741	ASN	0	0.044	0.036	42.420	0.132	0.132	0.000	0.000	0.000	0.000
279	C	742	HIS	0	-0.011	-0.032	42.438	-0.195	-0.195	0.000	0.000	0.000	0.000
280	C	743	ILE	0	0.017	0.029	43.915	0.200	0.200	0.000	0.000	0.000	0.000
281	C	744	LEU	0	-0.020	-0.008	43.879	-0.230	-0.230	0.000	0.000	0.000	0.000
282	C	745	VAL	0	-0.003	-0.004	43.991	0.146	0.146	0.000	0.000	0.000	0.000
283	C	746	ASP	-1	-0.836	-0.887	44.502	-7.014	-7.014	0.000	0.000	0.000	0.000
284	C	747	VAL	0	-0.033	-0.030	41.785	0.062	0.062	0.000	0.000	0.000	0.000
285	C	748	THR	0	-0.126	-0.093	45.026	-0.019	-0.019	0.000	0.000	0.000	0.000
286	C	749	ASP	-1	-0.830	-0.917	47.535	-6.113	-6.113	0.000	0.000	0.000	0.000
287	C	750	ALA	0	0.013	0.007	49.905	-0.097	-0.097	0.000	0.000	0.000	0.000
288	C	751	GLU	-1	-0.772	-0.870	51.611	-5.815	-5.815	0.000	0.000	0.000	0.000
289	C	752	SER	0	-0.054	-0.019	49.353	-0.035	-0.035	0.000	0.000	0.000	0.000
290	C	753	VAL	0	0.007	-0.001	46.087	-0.129	-0.129	0.000	0.000	0.000	0.000
291	C	754	ASP	-1	-0.901	-0.953	48.167	-6.376	-6.376	0.000	0.000	0.000	0.000
292	C	755	LYS	1	0.804	0.879	50.660	6.079	6.079	0.000	0.000	0.000	0.000
293	C	756	GLY	0	0.026	0.007	46.391	-0.051	-0.051	0.000	0.000	0.000	0.000
294	C	757	ILE	0	-0.079	-0.040	46.306	-0.140	-0.140	0.000	0.000	0.000	0.000
295	C	758	LYS	1	0.877	0.921	47.554	6.052	6.052	0.000	0.000	0.000	0.000
296	C	759	TRP	0	0.018	-0.004	42.295	-0.072	-0.072	0.000	0.000	0.000	0.000
297	C	760	TRP	0	0.009	-0.023	40.596	0.013	0.013	0.000	0.000	0.000	0.000
298	C	761	GLU	-1	-0.904	-0.959	45.609	-6.636	-6.636	0.000	0.000	0.000	0.000
299	C	762	ASP	-1	-0.811	-0.880	48.045	-6.215	-6.215	0.000	0.000	0.000	0.000
300	C	763	LEU	0	-0.025	0.012	42.592	-0.003	-0.003	0.000	0.000	0.000	0.000
301	C	764	THR	0	-0.078	-0.044	42.673	-0.067	-0.067	0.000	0.000	0.000	0.000
302	C	765	ALA	0	-0.048	-0.014	45.404	-0.011	-0.011	0.000	0.000	0.000	0.000
303	C	766	SER	0	-0.068	-0.047	48.740	0.040	0.040	0.000	0.000	0.000	0.000
304	C	767	GLY	0	-0.006	-0.001	45.783	0.006	0.006	0.000	0.000	0.000	0.000
305	C	768	GLY	0	0.041	0.025	42.719	-0.170	-0.170	0.000	0.000	0.000	0.000
306	C	769	GLU	-1	-0.784	-0.882	34.781	-9.403	-9.403	0.000	0.000	0.000	0.000
307	C	770	GLY	0	0.022	0.000	39.475	-0.046	-0.046	0.000	0.000	0.000	0.000
308	C	771	MET	0	-0.047	0.008	39.002	0.120	0.120	0.000	0.000	0.000	0.000
309	C	772	VAL	0	-0.020	-0.026	33.459	-0.292	-0.292	0.000	0.000	0.000	0.000
310	C	773	VAL	0	0.028	0.014	36.138	0.194	0.194	0.000	0.000	0.000	0.000
311	C	774	LYS	1	0.811	0.895	33.925	8.953	8.953	0.000	0.000	0.000	0.000
312	C	775	PRO	0	0.015	0.025	33.461	0.316	0.316	0.000	0.000	0.000	0.000
313	C	776	TYR	0	0.034	0.017	36.680	0.011	0.011	0.000	0.000	0.000	0.000
314	C	777	ASP	-1	-0.871	-0.946	36.827	-8.355	-8.355	0.000	0.000	0.000	0.000
315	C	778	PHE	0	-0.039	-0.020	29.710	-0.228	-0.228	0.000	0.000	0.000	0.000
316	C	779	ILE	0	-0.012	-0.011	28.971	-0.407	-0.407	0.000	0.000	0.000	0.000
317	C	780	VAL	0	0.010	0.009	31.564	0.259	0.259	0.000	0.000	0.000	0.000
318	C	781	LYS	1	0.952	0.962	27.568	11.060	11.060	0.000	0.000	0.000	0.000
319	C	782	ASN	0	0.046	0.041	32.069	0.577	0.577	0.000	0.000	0.000	0.000
320	C	783	GLY	0	0.035	0.012	32.844	-0.169	-0.169	0.000	0.000	0.000	0.000
321	C	784	ARG	1	0.904	0.936	28.382	10.311	10.311	0.000	0.000	0.000	0.000
322	C	785	GLU	-1	-0.945	-0.962	28.074	-11.168	-11.168	0.000	0.000	0.000	0.000
323	C	786	LEU	0	-0.027	-0.011	24.601	0.383	0.383	0.000	0.000	0.000	0.000
324	C	787	LEU	0	0.007	0.010	27.961	-0.156	-0.156	0.000	0.000	0.000	0.000
325	C	788	GLN	0	-0.023	-0.018	26.181	-0.350	-0.350	0.000	0.000	0.000	0.000
326	C	789	PRO	0	0.033	0.019	27.563	0.413	0.413	0.000	0.000	0.000	0.000
327	C	790	ALA	0	-0.009	-0.028	30.127	0.322	0.322	0.000	0.000	0.000	0.000
328	C	791	VAL	0	-0.044	-0.002	30.499	-0.381	-0.381	0.000	0.000	0.000	0.000
329	C	792	LYS	1	0.790	0.875	28.241	11.424	11.424	0.000	0.000	0.000	0.000
330	C	793	CYS	0	-0.032	-0.006	34.064	0.024	0.024	0.000	0.000	0.000	0.000
331	C	794	ARG	1	0.810	0.881	31.230	10.015	10.015	0.000	0.000	0.000	0.000
332	C	795	GLY	0	0.093	0.033	38.269	0.102	0.102	0.000	0.000	0.000	0.000
333	C	796	ARG	1	0.874	0.934	40.904	6.844	6.844	0.000	0.000	0.000	0.000
334	C	797	GLU	-1	-0.743	-0.855	42.345	-7.120	-7.120	0.000	0.000	0.000	0.000
335	C	798	TYR	0	0.043	0.026	34.449	-0.046	-0.046	0.000	0.000	0.000	0.000
336	C	799	LEU	0	0.000	-0.007	36.023	-0.195	-0.195	0.000	0.000	0.000	0.000
337	C	800	ARG	1	0.754	0.854	37.587	7.074	7.074	0.000	0.000	0.000	0.000
338	C	801	ILE	0	-0.046	-0.015	35.299	-0.055	-0.055	0.000	0.000	0.000	0.000
339	C	802	ILE	0	-0.074	-0.022	31.979	-0.284	-0.284	0.000	0.000	0.000	0.000
340	C	803	TYR	0	-0.024	-0.035	32.233	-0.287	-0.287	0.000	0.000	0.000	0.000
341	C	804	GLY	0	0.030	0.038	35.785	0.068	0.068	0.000	0.000	0.000	0.000
342	C	805	PRO	0	0.043	-0.004	38.066	0.111	0.111	0.000	0.000	0.000	0.000
343	C	806	GLU	-1	-0.772	-0.855	41.841	-7.114	-7.114	0.000	0.000	0.000	0.000
344	C	807	TYR	0	-0.070	-0.043	39.131	0.061	0.061	0.000	0.000	0.000	0.000
345	C	808	THR	0	0.002	-0.015	41.112	0.002	0.002	0.000	0.000	0.000	0.000
346	C	809	MET	0	0.018	0.024	44.209	0.117	0.117	0.000	0.000	0.000	0.000
347	C	810	ASP	-1	-0.828	-0.898	44.661	-6.818	-6.818	0.000	0.000	0.000	0.000
348	C	811	GLU	-1	-0.805	-0.901	44.829	-7.010	-7.010	0.000	0.000	0.000	0.000
349	C	812	ASN	0	-0.109	-0.057	41.147	-0.270	-0.270	0.000	0.000	0.000	0.000
350	C	813	ILE	0	0.024	0.013	40.168	-0.271	-0.271	0.000	0.000	0.000	0.000
351	C	814	GLU	-1	-0.812	-0.889	40.296	-7.761	-7.761	0.000	0.000	0.000	0.000
352	C	815	ARG	1	0.828	0.887	37.907	7.796	7.796	0.000	0.000	0.000	0.000
353	C	816	LEU	0	-0.042	-0.014	35.020	-0.353	-0.353	0.000	0.000	0.000	0.000
354	C	817	ARG	1	0.832	0.900	35.724	7.324	7.324	0.000	0.000	0.000	0.000
355	C	818	ASN	0	-0.033	0.008	35.095	-0.174	-0.174	0.000	0.000	0.000	0.000
356	C	819	ARG	1	0.837	0.907	31.071	9.391	9.391	0.000	0.000	0.000	0.000
357	C	820	ALA	0	0.019	0.002	27.440	0.073	0.073	0.000	0.000	0.000	0.000
358	C	821	VAL	0	0.035	0.013	27.096	-0.505	-0.505	0.000	0.000	0.000	0.000
359	C	822	GLY	0	0.002	0.003	26.246	-0.312	-0.312	0.000	0.000	0.000	0.000
360	C	823	LYS	1	0.897	0.944	16.933	17.543	17.543	0.000	0.000	0.000	0.000
361	C	824	LYS	1	0.920	0.967	21.766	12.812	12.812	0.000	0.000	0.000	0.000
362	C	825	ARG	1	0.799	0.891	23.736	10.387	10.387	0.000	0.000	0.000	0.000
363	C	826	SER	0	0.014	0.006	20.014	-0.435	-0.435	0.000	0.000	0.000	0.000
364	C	827	LEU	0	-0.018	0.006	16.965	-0.538	-0.538	0.000	0.000	0.000	0.000
365	C	828	ALA	0	0.052	0.029	20.148	-0.330	-0.330	0.000	0.000	0.000	0.000
366	C	829	LEU	0	-0.024	-0.009	22.736	0.023	0.023	0.000	0.000	0.000	0.000
367	C	830	ARG	1	0.802	0.883	14.927	19.516	19.516	0.000	0.000	0.000	0.000
368	C	831	GLU	-1	-0.775	-0.903	18.257	-16.583	-16.583	0.000	0.000	0.000	0.000
369	C	832	PHE	0	0.020	0.007	19.936	0.160	0.160	0.000	0.000	0.000	0.000
370	C	833	SER	0	-0.036	-0.032	20.490	0.503	0.503	0.000	0.000	0.000	0.000
371	C	834	LEU	0	-0.041	-0.016	15.452	0.011	0.011	0.000	0.000	0.000	0.000
372	C	835	GLY	0	0.036	0.021	19.339	0.051	0.051	0.000	0.000	0.000	0.000
373	C	836	MET	0	-0.022	-0.018	22.145	0.668	0.668	0.000	0.000	0.000	0.000
374	C	837	GLU	-1	-0.791	-0.887	19.789	-14.338	-14.338	0.000	0.000	0.000	0.000
375	C	838	ALA	0	-0.020	-0.004	20.178	0.117	0.117	0.000	0.000	0.000	0.000
376	C	839	LEU	0	0.048	0.027	21.630	0.320	0.320	0.000	0.000	0.000	0.000
377	C	840	GLU	-1	-0.816	-0.910	25.197	-11.659	-11.659	0.000	0.000	0.000	0.000
378	C	841	ARG	1	0.673	0.819	16.481	17.868	17.868	0.000	0.000	0.000	0.000
379	C	842	PHE	0	0.053	0.023	23.817	0.090	0.090	0.000	0.000	0.000	0.000
380	C	843	VAL	0	-0.002	0.010	25.447	0.363	0.363	0.000	0.000	0.000	0.000
381	C	844	ARG	1	0.771	0.883	23.062	13.512	13.512	0.000	0.000	0.000	0.000
382	C	845	ASN	0	-0.030	-0.007	27.043	0.041	0.041	0.000	0.000	0.000	0.000
383	C	846	GLU	-1	-0.759	-0.855	21.112	-15.087	-15.087	0.000	0.000	0.000	0.000
384	C	847	PRO	0	0.001	0.003	20.165	0.039	0.039	0.000	0.000	0.000	0.000
385	C	848	LEU	0	0.062	0.026	19.608	-0.766	-0.766	0.000	0.000	0.000	0.000
386	C	849	TYR	0	0.029	0.006	14.790	-0.117	-0.117	0.000	0.000	0.000	0.000
387	C	850	ARG	1	0.830	0.904	15.608	15.950	15.950	0.000	0.000	0.000	0.000
388	C	851	VAL	0	0.048	0.042	17.647	-0.277	-0.277	0.000	0.000	0.000	0.000
389	C	852	HIS	0	0.018	-0.017	14.532	-1.050	-1.050	0.000	0.000	0.000	0.000
390	C	853	GLU	-1	-0.799	-0.884	12.412	-24.593	-24.593	0.000	0.000	0.000	0.000
391	C	854	CYS	0	-0.057	-0.020	13.574	-1.192	-1.192	0.000	0.000	0.000	0.000
392	C	855	VAL	0	0.015	0.016	16.239	-0.232	-0.232	0.000	0.000	0.000	0.000
393	C	856	PHE	0	-0.010	-0.013	8.760	-0.089	-0.089	0.000	0.000	0.000	0.000
394	C	857	GLY	0	0.028	0.003	12.644	-1.063	-1.063	0.000	0.000	0.000	0.000
395	C	858	VAL	0	-0.026	-0.014	13.626	-0.225	-0.225	0.000	0.000	0.000	0.000
396	C	859	LEU	0	0.005	-0.005	14.973	0.184	0.184	0.000	0.000	0.000	0.000
397	C	860	ALA	0	-0.016	0.014	10.773	-0.195	-0.195	0.000	0.000	0.000	0.000
398	C	861	LEU	0	-0.041	-0.009	12.836	-0.441	-0.441	0.000	0.000	0.000	0.000
399	C	862	GLU	-1	-0.744	-0.840	14.875	-14.529	-14.529	0.000	0.000	0.000	0.000
400	C	863	SER	0	-0.056	-0.032	13.013	0.063	0.063	0.000	0.000	0.000	0.000
401	C	864	GLU	-1	-0.808	-0.884	14.030	-21.531	-21.531	0.000	0.000	0.000	0.000
402	C	865	PRO	0	-0.022	0.002	15.311	1.235	1.235	0.000	0.000	0.000	0.000
403	C	866	VAL	0	-0.017	-0.036	18.227	0.205	0.205	0.000	0.000	0.000	0.000
404	C	867	ASP	-1	-0.788	-0.866	21.591	-11.146	-11.146	0.000	0.000	0.000	0.000
405	C	868	PRO	0	0.009	0.001	24.929	0.009	0.009	0.000	0.000	0.000	0.000
406	C	869	ARG	1	0.870	0.912	26.251	10.658	10.658	0.000	0.000	0.000	0.000
407	C	870	LEU	-1	-0.824	-0.878	26.025	-10.879	-10.879	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:453:GLY)