FMO DATABASE

FMODB ID: 9QQK2

Calculation Name: 1F8G-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide

Ligand 3-letter code: NAD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1F8G

Chain ID: A

ChEMBL ID:

UniProt ID: Q2RSB2

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	382
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5661762.173218
FMO2-HF: Nuclear repulsion	5520072.325214
FMO2-HF: Total energy	-141689.848004
FMO2-MP2: Total energy	-142097.792559

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

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.
-175.662	-162.61	21.374	-12.338	-22.088	-0.118

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.800 / q_NPA : 0.908

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	3	ILE	0	-0.005	-0.001	3.448	1.300	3.146	0.026	-0.792	-1.080	-0.002
4	A	4	ALA	0	0.004	0.006	5.277	2.075	2.077	-0.001	-0.001	0.001	0.000
31	A	31	PHE	0	-0.044	-0.033	2.734	-17.218	-15.811	5.366	-1.473	-5.300	-0.011
32	A	32	GLU	-1	-0.825	-0.891	3.965	-44.397	-43.787	-0.001	-0.156	-0.453	0.000
69	A	69	ASP	-1	-0.784	-0.879	2.076	-76.628	-74.862	8.855	-5.628	-4.993	-0.055
70	A	70	VAL	0	-0.015	-0.003	3.656	4.404	5.188	0.214	-0.190	-0.808	0.001
345	A	347	VAL	0	-0.042	-0.011	2.970	-2.657	-2.111	0.081	-0.096	-0.531	0.000
346	A	348	ASP	-1	-0.821	-0.869	4.414	-26.852	-26.779	-0.001	-0.008	-0.064	0.000
347	A	349	LYS	1	0.878	0.920	4.745	20.993	21.068	-0.001	-0.004	-0.071	0.000
350	A	352	LYS	1	0.890	0.957	2.885	47.711	48.956	0.149	-0.389	-1.006	-0.002
351	A	353	THR	0	-0.026	-0.018	2.572	-23.135	-19.141	2.464	-2.822	-3.635	-0.038
352	A	354	LEU	0	-0.003	-0.019	2.253	-1.292	-0.676	4.189	-0.961	-3.844	-0.011
353	A	355	VAL	0	-0.016	-0.008	3.545	2.237	2.325	0.034	0.182	-0.304	0.000
5	A	5	ILE	0	-0.017	-0.007	8.825	1.079	1.079	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.021	0.011	12.334	0.294	0.294	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.946	0.966	15.556	12.811	12.811	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.786	-0.873	18.422	-14.856	-14.856	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.868	0.911	20.786	14.111	14.111	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.774	0.872	22.597	12.556	12.556	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.002	-0.016	25.597	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.027	0.018	29.115	0.075	0.075	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.786	-0.840	22.910	-11.967	-11.967	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.912	-0.947	24.933	-10.980	-10.980	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.737	0.831	21.773	11.872	11.872	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.000	0.003	16.756	-0.321	-0.321	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.001	0.002	14.478	0.206	0.206	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.001	-0.013	12.051	-1.280	-1.280	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.055	0.018	15.225	1.317	1.317	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.064	0.020	15.919	-1.105	-1.105	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.872	-0.914	16.584	-15.609	-15.609	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.001	-0.010	12.128	-0.665	-0.665	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.014	0.020	11.736	-1.857	-1.857	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.995	1.010	11.378	14.616	14.616	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.899	0.959	11.670	17.271	17.271	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.020	0.018	6.758	-1.166	-1.166	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.039	0.020	7.084	-4.380	-4.380	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.018	-0.004	8.865	-1.527	-1.527	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.062	-0.040	5.637	1.771	1.771	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.021	0.019	5.272	-3.303	-3.303	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.012	0.001	6.008	-1.958	-1.958	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.002	0.006	8.417	2.326	2.326	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.016	0.001	10.426	0.061	0.061	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.810	-0.878	13.508	-15.275	-15.275	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.018	-0.009	16.526	0.651	0.651	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.038	0.002	19.800	0.389	0.389	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.057	-0.035	17.809	0.496	0.496	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.001	-0.004	19.798	0.189	0.189	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.004	0.009	21.052	0.446	0.446	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.037	0.021	24.641	0.405	0.405	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.025	-0.010	22.428	0.339	0.339	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.036	-0.022	24.532	0.164	0.164	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.060	-0.025	19.444	-0.134	-0.134	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.043	0.006	22.181	-0.329	-0.329	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.757	-0.882	19.654	-15.363	-15.363	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.883	-0.923	19.777	-14.011	-14.011	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.033	-0.012	21.250	-0.393	-0.393	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.021	-0.020	15.782	-0.652	-0.652	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.016	-0.005	16.333	-1.330	-1.330	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.027	-0.013	17.197	-0.646	-0.646	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.116	-0.062	16.163	0.243	0.243	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.001	-0.003	13.458	-0.862	-0.862	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.055	-0.022	12.010	-2.302	-2.302	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.013	-0.021	10.939	1.234	1.234	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.009	0.001	13.537	-0.428	-0.428	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.003	0.007	14.028	0.035	0.035	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.003	-0.015	16.099	0.635	0.635	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.012	-0.003	17.972	0.683	0.683	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.033	0.021	16.238	-1.097	-1.097	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.041	0.016	15.142	-1.067	-1.067	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.000	0.004	14.558	-0.989	-0.989	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.003	-0.002	12.378	-1.670	-1.670	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.006	-0.014	10.533	-2.451	-2.451	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.019	-0.002	10.653	-1.967	-1.967	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.018	-0.009	7.463	-2.115	-2.115	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.040	0.008	6.105	-5.681	-5.681	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.016	0.008	5.627	-0.959	-0.959	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.001	-0.012	9.038	0.889	0.889	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.840	0.891	11.468	15.292	15.292	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.031	-0.013	15.141	0.044	0.044	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.016	-0.035	18.611	0.314	0.314	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.893	0.954	19.246	10.800	10.800	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.013	0.005	16.771	0.390	0.390	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.039	-0.022	19.261	0.403	0.403	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.061	0.023	21.514	-0.476	-0.476	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.006	-0.010	23.815	0.256	0.256	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.940	-0.961	26.279	-9.725	-9.725	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.786	-0.856	25.178	-11.150	-11.150	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.031	0.024	28.078	0.043	0.043	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.077	-0.058	22.466	-0.094	-0.094	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.817	-0.908	21.080	-13.602	-13.602	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.841	-0.934	18.033	-14.997	-14.997	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.019	-0.014	16.706	-1.076	-1.076	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.008	-0.017	16.534	-0.879	-0.879	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.047	-0.023	15.802	-0.539	-0.539	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.056	-0.006	10.987	-1.443	-1.443	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.834	0.917	5.547	40.808	40.808	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.895	-0.964	11.175	-17.470	-17.470	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.017	-0.003	10.420	-1.641	-1.641	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.050	-0.002	7.227	-1.569	-1.569	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.013	-0.015	6.470	2.768	2.768	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.001	-0.002	8.447	-1.015	-1.015	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.054	-0.009	8.309	0.767	0.767	0.000	0.000	0.000	0.000
98	A	98	CYS	0	0.002	0.009	12.702	-0.091	-0.091	0.000	0.000	0.000	0.000
99	A	99	HIS	0	0.027	0.021	16.240	0.109	0.109	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.025	-0.018	17.309	0.173	0.173	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.020	0.014	20.639	0.430	0.430	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.043	0.014	21.035	0.392	0.392	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.029	-0.023	23.153	0.259	0.259	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.047	-0.017	26.331	0.440	0.440	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.076	-0.036	24.751	0.280	0.280	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.944	0.969	24.672	9.848	9.848	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.106	0.051	24.936	-0.415	-0.415	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.001	0.006	19.959	-0.348	-0.348	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.031	0.012	20.075	-0.630	-0.630	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.794	-0.858	20.693	-11.459	-11.459	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.004	0.000	21.397	-0.273	-0.273	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.019	-0.018	15.410	-0.548	-0.548	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.015	-0.005	16.761	-0.781	-0.781	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.861	0.911	18.534	11.326	11.326	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.876	0.965	15.230	17.528	17.528	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.902	0.934	14.451	14.661	14.661	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.040	0.001	11.786	-0.866	-0.866	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.007	-0.015	10.113	1.495	1.495	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.018	0.001	11.283	-1.133	-1.133	0.000	0.000	0.000	0.000
120	A	120	TYR	0	0.007	-0.005	9.800	1.220	1.220	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.036	0.022	14.467	-0.243	-0.243	0.000	0.000	0.000	0.000
122	A	122	MET	0	0.015	0.013	14.594	0.049	0.049	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.819	-0.920	17.693	-12.906	-12.906	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.064	-0.028	20.282	0.626	0.626	0.000	0.000	0.000	0.000
125	A	125	MET	0	0.018	0.039	15.532	0.067	0.067	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.013	0.007	19.153	0.606	0.606	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.780	0.866	22.331	10.951	10.951	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.024	0.022	19.964	0.372	0.372	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.042	0.001	23.004	-0.343	-0.343	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.776	0.866	16.220	13.744	13.744	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.060	0.027	18.647	-0.613	-0.613	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.035	-0.017	19.698	0.033	0.033	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.008	0.001	17.907	-0.035	-0.035	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.008	0.012	14.663	-0.597	-0.597	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.742	-0.811	17.189	-12.015	-12.015	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.012	0.008	18.181	0.333	0.333	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.026	0.000	20.944	0.390	0.390	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.029	-0.034	24.082	0.348	0.348	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.017	-0.027	21.339	0.466	0.466	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.003	0.000	22.695	0.354	0.354	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.009	-0.016	25.867	0.466	0.466	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.004	0.010	28.118	0.617	0.617	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.013	0.012	26.366	0.321	0.321	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.029	0.014	30.105	0.260	0.260	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.035	0.006	32.059	0.284	0.284	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.009	-0.004	33.058	0.319	0.319	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.827	0.885	33.322	8.893	8.893	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.004	0.004	35.402	0.198	0.198	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.002	0.005	37.999	0.241	0.241	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.023	0.000	37.027	0.195	0.195	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.758	-0.837	37.115	-8.128	-8.128	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.010	-0.003	40.350	0.175	0.175	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.045	-0.037	42.953	0.192	0.192	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.064	-0.013	42.162	0.111	0.111	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.838	-0.914	43.317	-6.822	-6.822	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.004	0.010	45.956	0.187	0.187	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.011	0.011	48.899	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.748	0.845	51.537	5.907	5.907	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.022	0.015	50.385	-0.133	-0.133	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.037	0.011	44.257	0.042	0.042	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.037	0.037	48.037	0.072	0.072	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.039	-0.019	50.379	0.107	0.107	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.001	0.000	53.374	-0.078	-0.078	0.000	0.000	0.000	0.000
164	A	164	MET	0	0.018	0.013	55.719	0.119	0.119	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.001	-0.011	58.354	-0.072	-0.072	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.007	0.004	60.817	0.061	0.061	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.011	0.003	63.669	0.077	0.077	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.017	0.014	64.012	0.055	0.055	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.032	-0.025	58.853	-0.090	-0.090	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.010	0.011	55.680	0.056	0.056	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.002	-0.002	56.850	-0.062	-0.062	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.050	0.035	51.552	-0.033	-0.033	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.006	0.022	49.114	0.090	0.090	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.819	0.896	50.509	5.715	5.715	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.039	0.013	44.128	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.007	0.003	46.649	0.046	0.046	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.019	-0.008	39.912	-0.068	-0.068	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.025	-0.004	42.193	0.102	0.102	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.014	0.013	38.752	-0.161	-0.161	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.049	-0.042	37.629	-0.070	-0.070	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.085	0.049	33.694	-0.072	-0.072	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.017	-0.025	28.577	0.102	0.102	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.037	0.020	31.812	0.042	0.042	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.063	0.033	33.454	0.140	0.140	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.001	-0.004	33.631	0.162	0.162	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.025	-0.019	32.214	0.326	0.326	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.022	0.029	35.244	0.102	0.102	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.010	-0.002	38.111	0.197	0.197	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.012	0.009	36.989	0.156	0.156	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.028	-0.030	36.831	0.051	0.051	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.023	0.007	39.302	0.131	0.131	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.825	0.914	42.270	6.724	6.724	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.929	0.964	36.272	8.165	8.165	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.025	-0.002	42.230	0.083	0.083	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.009	-0.002	44.899	0.142	0.142	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.002	0.009	46.478	0.158	0.158	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.056	-0.039	48.091	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.015	-0.001	43.597	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	MET	0	-0.020	-0.004	47.059	0.077	0.077	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.014	0.002	42.733	-0.134	-0.134	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.033	-0.016	43.802	0.123	0.123	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.752	-0.884	38.509	-7.789	-7.789	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.007	0.006	40.723	0.136	0.136	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.800	0.892	35.875	8.020	8.020	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.069	0.035	41.018	-0.056	-0.056	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.031	0.013	39.078	0.044	0.044	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.003	0.004	38.531	-0.119	-0.119	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.814	0.901	40.270	6.232	6.232	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.770	-0.902	42.379	-6.574	-6.574	0.000	0.000	0.000	0.000
210	A	210	GLN	0	-0.016	0.007	35.151	-0.038	-0.038	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.030	-0.018	40.143	-0.042	-0.042	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.892	-0.927	42.387	-6.254	-6.254	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.034	-0.026	40.760	0.071	0.071	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.069	-0.022	37.911	-0.063	-0.063	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.013	0.005	42.043	0.050	0.050	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.017	0.001	44.838	0.108	0.108	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.888	0.930	45.985	5.953	5.953	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.075	0.033	43.522	-0.022	-0.022	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.060	-0.028	47.246	0.188	0.188	0.000	0.000	0.000	0.000
220	A	220	THR	0	0.049	0.024	48.121	-0.112	-0.112	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.018	0.004	48.927	0.078	0.078	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.849	-0.933	49.288	-5.695	-5.695	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.960	-0.959	48.416	-6.149	-6.149	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.886	-0.930	48.007	-5.700	-5.700	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.034	-0.017	47.568	-0.084	-0.084	0.000	0.000	0.000	0.000
226	A	228	THR	0	-0.044	-0.042	44.012	-0.149	-0.149	0.000	0.000	0.000	0.000
227	A	229	ALA	0	0.004	0.002	41.608	-0.127	-0.127	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.892	-0.924	35.242	-8.183	-8.183	0.000	0.000	0.000	0.000
229	A	231	THR	0	-0.057	-0.044	34.561	-0.038	-0.038	0.000	0.000	0.000	0.000
230	A	232	ALA	0	0.029	-0.008	32.628	-0.110	-0.110	0.000	0.000	0.000	0.000
231	A	233	GLY	0	-0.023	0.001	29.698	-0.210	-0.210	0.000	0.000	0.000	0.000
232	A	234	GLY	0	0.035	0.022	30.016	-0.239	-0.239	0.000	0.000	0.000	0.000
233	A	235	TYR	0	-0.051	-0.018	27.602	0.029	0.029	0.000	0.000	0.000	0.000
234	A	236	ALA	0	0.081	0.054	33.726	0.178	0.178	0.000	0.000	0.000	0.000
235	A	237	LYS	1	0.977	0.962	36.580	7.449	7.449	0.000	0.000	0.000	0.000
236	A	238	GLU	-1	-0.849	-0.912	39.211	-7.110	-7.110	0.000	0.000	0.000	0.000
237	A	239	MET	0	-0.035	0.004	42.260	0.019	0.019	0.000	0.000	0.000	0.000
238	A	240	GLY	0	0.058	0.034	44.988	0.137	0.137	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.805	-0.900	47.808	-5.973	-5.973	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.932	-0.974	50.514	-5.752	-5.752	0.000	0.000	0.000	0.000
241	A	243	PHE	0	0.038	0.018	46.489	0.073	0.073	0.000	0.000	0.000	0.000
242	A	244	ARG	1	0.858	0.919	47.904	6.028	6.028	0.000	0.000	0.000	0.000
243	A	245	LYS	1	0.869	0.928	49.749	5.632	5.632	0.000	0.000	0.000	0.000
244	A	246	LYS	1	0.874	0.916	52.597	5.700	5.700	0.000	0.000	0.000	0.000
245	A	247	GLN	0	0.012	-0.004	46.003	-0.064	-0.064	0.000	0.000	0.000	0.000
246	A	248	ALA	0	0.007	-0.005	50.743	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	249	GLU	-1	-0.929	-0.961	52.564	-5.267	-5.267	0.000	0.000	0.000	0.000
248	A	250	ALA	0	-0.015	-0.010	52.371	0.067	0.067	0.000	0.000	0.000	0.000
249	A	251	VAL	0	0.020	0.011	48.919	0.018	0.018	0.000	0.000	0.000	0.000
250	A	252	LEU	0	0.018	0.007	51.852	0.005	0.005	0.000	0.000	0.000	0.000
251	A	253	LYS	1	0.915	0.970	54.850	5.227	5.227	0.000	0.000	0.000	0.000
252	A	254	GLU	-1	-0.732	-0.860	51.920	-5.629	-5.629	0.000	0.000	0.000	0.000
253	A	255	LEU	0	-0.005	0.012	49.470	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	256	VAL	0	0.006	0.009	52.672	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	257	LYS	1	0.801	0.897	55.252	5.513	5.513	0.000	0.000	0.000	0.000
256	A	258	THR	0	-0.051	-0.042	49.246	-0.053	-0.053	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.802	-0.868	50.684	-5.759	-5.759	0.000	0.000	0.000	0.000
258	A	260	ILE	0	-0.006	0.001	44.625	-0.050	-0.050	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.005	0.006	46.111	0.007	0.007	0.000	0.000	0.000	0.000
260	A	262	ILE	0	-0.002	-0.003	39.465	-0.099	-0.099	0.000	0.000	0.000	0.000
261	A	263	THR	0	-0.039	-0.024	40.963	0.099	0.099	0.000	0.000	0.000	0.000
262	A	264	THR	0	-0.028	-0.023	35.756	-0.216	-0.216	0.000	0.000	0.000	0.000
263	A	265	ALA	0	0.005	0.019	35.872	-0.198	-0.198	0.000	0.000	0.000	0.000
264	A	266	LEU	0	0.050	0.018	31.809	0.055	0.055	0.000	0.000	0.000	0.000
265	A	267	ILE	0	0.000	0.002	35.626	0.060	0.060	0.000	0.000	0.000	0.000
266	A	268	PRO	0	-0.016	-0.002	31.357	-0.122	-0.122	0.000	0.000	0.000	0.000
267	A	269	GLY	0	0.002	-0.004	32.331	0.146	0.146	0.000	0.000	0.000	0.000
268	A	270	LYS	1	0.818	0.898	33.525	7.593	7.593	0.000	0.000	0.000	0.000
269	A	271	PRO	0	0.035	0.016	35.980	-0.163	-0.163	0.000	0.000	0.000	0.000
270	A	272	ALA	0	-0.008	0.009	38.074	0.023	0.023	0.000	0.000	0.000	0.000
271	A	273	PRO	0	-0.033	0.001	39.106	0.177	0.177	0.000	0.000	0.000	0.000
272	A	274	VAL	0	0.017	-0.002	42.282	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	275	LEU	0	-0.072	-0.034	42.084	0.110	0.110	0.000	0.000	0.000	0.000
274	A	276	ILE	0	0.002	-0.001	46.116	0.136	0.136	0.000	0.000	0.000	0.000
275	A	277	THR	0	0.038	-0.004	48.365	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	278	GLU	-1	-0.713	-0.835	50.823	-5.766	-5.766	0.000	0.000	0.000	0.000
277	A	279	GLU	-1	-0.834	-0.894	52.820	-5.327	-5.327	0.000	0.000	0.000	0.000
278	A	280	MET	0	-0.004	0.011	50.434	0.051	0.051	0.000	0.000	0.000	0.000
279	A	281	VAL	0	0.029	0.004	50.070	0.017	0.017	0.000	0.000	0.000	0.000
280	A	282	THR	0	-0.055	-0.033	53.018	0.058	0.058	0.000	0.000	0.000	0.000
281	A	283	LYS	1	0.791	0.891	56.055	5.426	5.426	0.000	0.000	0.000	0.000
282	A	284	MET	0	-0.037	0.004	49.760	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	285	LYS	1	0.849	0.922	54.442	5.761	5.761	0.000	0.000	0.000	0.000
284	A	286	PRO	0	0.038	0.030	55.215	-0.116	-0.116	0.000	0.000	0.000	0.000
285	A	287	GLY	0	-0.014	-0.015	53.649	0.037	0.037	0.000	0.000	0.000	0.000
286	A	288	SER	0	-0.064	-0.042	51.503	-0.083	-0.083	0.000	0.000	0.000	0.000
287	A	289	VAL	0	-0.011	-0.013	45.372	-0.014	-0.014	0.000	0.000	0.000	0.000
288	A	290	ILE	0	0.022	0.007	44.422	0.014	0.014	0.000	0.000	0.000	0.000
289	A	291	ILE	0	-0.047	-0.013	39.350	-0.061	-0.061	0.000	0.000	0.000	0.000
290	A	292	ASP	-1	-0.712	-0.833	40.454	-7.472	-7.472	0.000	0.000	0.000	0.000
291	A	293	LEU	0	-0.007	-0.013	34.271	-0.146	-0.146	0.000	0.000	0.000	0.000
292	A	294	ALA	0	-0.002	0.010	35.228	-0.248	-0.248	0.000	0.000	0.000	0.000
293	A	295	VAL	0	-0.002	0.006	36.428	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	296	GLU	-1	-0.862	-0.933	31.016	-9.502	-9.502	0.000	0.000	0.000	0.000
295	A	297	ALA	0	-0.044	-0.014	34.223	-0.099	-0.099	0.000	0.000	0.000	0.000
296	A	298	GLY	0	-0.002	-0.008	35.681	0.132	0.132	0.000	0.000	0.000	0.000
297	A	299	GLY	0	0.004	0.019	38.925	0.181	0.181	0.000	0.000	0.000	0.000
298	A	300	ASN	0	-0.068	-0.061	39.640	0.007	0.007	0.000	0.000	0.000	0.000
299	A	301	CYS	0	-0.034	-0.020	42.570	0.244	0.244	0.000	0.000	0.000	0.000
300	A	302	PRO	0	-0.008	-0.013	44.737	-0.066	-0.066	0.000	0.000	0.000	0.000
301	A	303	LEU	0	-0.017	-0.006	46.615	0.063	0.063	0.000	0.000	0.000	0.000
302	A	304	SER	0	-0.045	-0.036	41.732	-0.027	-0.027	0.000	0.000	0.000	0.000
303	A	305	GLU	-1	-0.809	-0.890	41.796	-6.841	-6.841	0.000	0.000	0.000	0.000
304	A	306	PRO	0	0.017	-0.010	36.261	-0.052	-0.052	0.000	0.000	0.000	0.000
305	A	307	GLY	0	-0.025	0.001	36.973	0.024	0.024	0.000	0.000	0.000	0.000
306	A	308	LYS	1	0.812	0.894	37.702	7.063	7.063	0.000	0.000	0.000	0.000
307	A	309	ILE	0	-0.019	-0.004	41.417	-0.082	-0.082	0.000	0.000	0.000	0.000
308	A	310	VAL	0	0.011	0.018	43.981	0.103	0.103	0.000	0.000	0.000	0.000
309	A	311	VAL	0	-0.020	-0.016	46.980	0.002	0.002	0.000	0.000	0.000	0.000
310	A	312	LYS	1	0.860	0.908	50.450	5.865	5.865	0.000	0.000	0.000	0.000
311	A	313	HIS	0	-0.020	-0.027	53.145	0.020	0.020	0.000	0.000	0.000	0.000
312	A	314	GLY	0	0.019	0.017	55.511	0.048	0.048	0.000	0.000	0.000	0.000
313	A	315	VAL	0	-0.016	0.006	49.897	-0.026	-0.026	0.000	0.000	0.000	0.000
314	A	316	LYS	1	0.824	0.890	47.070	6.485	6.485	0.000	0.000	0.000	0.000
315	A	317	ILE	0	-0.019	-0.019	44.615	-0.043	-0.043	0.000	0.000	0.000	0.000
316	A	318	VAL	0	-0.006	-0.003	40.128	-0.050	-0.050	0.000	0.000	0.000	0.000
317	A	319	GLY	0	0.035	0.014	39.506	-0.050	-0.050	0.000	0.000	0.000	0.000
318	A	320	HIS	0	-0.013	-0.013	35.795	-0.213	-0.213	0.000	0.000	0.000	0.000
319	A	321	THR	0	0.036	0.015	32.434	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	322	ASN	0	-0.071	-0.046	26.305	-0.127	-0.127	0.000	0.000	0.000	0.000
321	A	323	VAL	0	0.030	0.012	29.942	-0.152	-0.152	0.000	0.000	0.000	0.000
322	A	324	PRO	0	-0.006	-0.013	26.580	0.024	0.024	0.000	0.000	0.000	0.000
323	A	325	SER	0	0.065	0.039	26.884	-0.379	-0.379	0.000	0.000	0.000	0.000
324	A	326	ARG	1	0.821	0.900	27.871	8.539	8.539	0.000	0.000	0.000	0.000
325	A	327	VAL	0	-0.019	-0.016	29.183	0.351	0.351	0.000	0.000	0.000	0.000
326	A	328	ALA	0	0.061	0.030	25.285	-0.321	-0.321	0.000	0.000	0.000	0.000
327	A	329	ALA	0	0.012	0.016	24.392	-0.572	-0.572	0.000	0.000	0.000	0.000
328	A	330	ASP	-1	-0.895	-0.935	24.838	-11.118	-11.118	0.000	0.000	0.000	0.000
329	A	331	ALA	0	-0.057	-0.044	23.924	-0.459	-0.459	0.000	0.000	0.000	0.000
330	A	332	SER	0	0.049	0.021	20.094	-0.489	-0.489	0.000	0.000	0.000	0.000
331	A	333	PRO	0	-0.009	-0.004	19.109	-0.911	-0.911	0.000	0.000	0.000	0.000
332	A	334	LEU	0	-0.041	-0.012	18.933	-0.542	-0.542	0.000	0.000	0.000	0.000
333	A	335	PHE	0	0.017	0.016	16.771	-0.373	-0.373	0.000	0.000	0.000	0.000
334	A	336	ALA	0	0.024	0.011	15.212	-0.747	-0.747	0.000	0.000	0.000	0.000
335	A	337	LYS	1	0.861	0.909	14.229	13.418	13.418	0.000	0.000	0.000	0.000
336	A	338	ASN	0	-0.024	0.010	15.206	-0.012	-0.012	0.000	0.000	0.000	0.000
337	A	339	LEU	0	0.025	0.010	12.120	-0.192	-0.192	0.000	0.000	0.000	0.000
338	A	340	LEU	0	0.012	-0.001	9.648	-1.124	-1.124	0.000	0.000	0.000	0.000
339	A	341	ASN	0	-0.075	-0.037	10.754	-1.290	-1.290	0.000	0.000	0.000	0.000
340	A	342	PHE	0	0.027	-0.003	11.819	0.044	0.044	0.000	0.000	0.000	0.000
341	A	343	LEU	0	0.013	0.001	5.156	-0.192	-0.192	0.000	0.000	0.000	0.000
342	A	344	THR	0	-0.025	-0.043	7.191	-1.711	-1.711	0.000	0.000	0.000	0.000
343	A	345	PRO	0	-0.066	-0.036	8.206	-0.895	-0.895	0.000	0.000	0.000	0.000
344	A	346	HIS	0	0.045	0.032	7.000	0.416	0.416	0.000	0.000	0.000	0.000
348	A	350	ASP	-1	-0.975	-0.966	6.663	-29.109	-29.109	0.000	0.000	0.000	0.000
349	A	351	THR	0	-0.010	-0.034	6.450	-2.838	-2.838	0.000	0.000	0.000	0.000
354	A	356	MET	0	-0.018	-0.002	7.314	0.631	0.631	0.000	0.000	0.000	0.000
355	A	357	LYS	1	0.911	0.952	9.060	17.179	17.179	0.000	0.000	0.000	0.000
356	A	358	LEU	0	0.017	0.000	12.119	0.660	0.660	0.000	0.000	0.000	0.000
357	A	359	GLU	-1	-0.845	-0.918	15.262	-14.877	-14.877	0.000	0.000	0.000	0.000
358	A	360	ASP	-1	-0.804	-0.859	14.413	-15.059	-15.059	0.000	0.000	0.000	0.000
359	A	361	GLU	-1	-0.795	-0.905	16.413	-12.218	-12.218	0.000	0.000	0.000	0.000
360	A	362	THR	0	-0.070	-0.060	14.980	-0.082	-0.082	0.000	0.000	0.000	0.000
361	A	363	VAL	0	-0.029	-0.008	11.960	-0.105	-0.105	0.000	0.000	0.000	0.000
362	A	364	SER	0	-0.033	-0.031	14.570	0.136	0.136	0.000	0.000	0.000	0.000
363	A	365	GLY	0	-0.020	-0.005	17.933	0.310	0.310	0.000	0.000	0.000	0.000
364	A	366	THR	0	-0.003	-0.017	15.185	0.385	0.385	0.000	0.000	0.000	0.000
365	A	367	CYS	0	-0.084	-0.025	14.449	-0.423	-0.423	0.000	0.000	0.000	0.000
366	A	368	VAL	0	0.019	-0.008	16.530	0.796	0.796	0.000	0.000	0.000	0.000
367	A	369	THR	0	-0.045	-0.032	16.205	0.526	0.526	0.000	0.000	0.000	0.000
368	A	370	ARG	1	0.980	0.966	12.550	16.488	16.488	0.000	0.000	0.000	0.000
369	A	371	ASP	-1	-0.864	-0.922	13.516	-17.126	-17.126	0.000	0.000	0.000	0.000
370	A	372	GLY	0	0.004	0.012	14.685	0.647	0.647	0.000	0.000	0.000	0.000
371	A	373	ALA	0	-0.037	-0.002	17.907	0.857	0.857	0.000	0.000	0.000	0.000
372	A	374	ILE	0	0.000	-0.011	18.613	-0.550	-0.550	0.000	0.000	0.000	0.000
373	A	375	VAL	0	-0.045	-0.022	16.893	0.177	0.177	0.000	0.000	0.000	0.000
374	A	376	HIS	0	0.052	0.028	20.235	0.540	0.540	0.000	0.000	0.000	0.000
375	A	377	PRO	0	0.044	0.016	22.453	0.179	0.179	0.000	0.000	0.000	0.000
376	A	378	ALA	0	-0.016	-0.001	26.106	0.275	0.275	0.000	0.000	0.000	0.000
377	A	379	LEU	0	-0.019	-0.015	22.539	0.190	0.190	0.000	0.000	0.000	0.000
378	A	380	THR	0	-0.052	-0.016	25.282	0.053	0.053	0.000	0.000	0.000	0.000
379	A	381	GLY	0	-0.009	-0.018	26.874	0.306	0.306	0.000	0.000	0.000	0.000
380	A	382	GLN	0	-0.054	-0.020	28.763	-0.109	-0.109	0.000	0.000	0.000	0.000
381	A	383	GLY	0	-0.013	-0.007	28.367	-0.156	-0.156	0.000	0.000	0.000	0.000
382	A	384	ALA	-1	-0.959	-0.966	29.054	-9.112	-9.112	0.000	0.000	0.000	0.000

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