FMO DATABASE

FMODB ID: 3KR7L

Calculation Name: 1U1I-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide | phosphate ion | potassium ion

Ligand 3-letter code: NAD | PO4 | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1U1I

Chain ID: A

ChEMBL ID:

UniProt ID: O28480

Base Structure: X-ray

Registration Date: 2025-10-03

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	392
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6826477.525192
FMO2-HF: Nuclear repulsion	6673630.877982
FMO2-HF: Total energy	-152846.64721
FMO2-MP2: Total energy	-153294.036918

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.
-345.337	-330.875	28.825	-18.141	-25.145	-0.189

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 : 0.734 / q_NPA : 0.876

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	VAL	0	0.002	-0.009	2.422	3.260	5.702	0.667	-1.081	-2.027	-0.002
4	A	4	TRP	0	-0.019	-0.002	4.718	1.728	1.811	-0.001	-0.014	-0.068	0.000
47	A	47	ALA	0	0.060	0.026	3.302	-3.930	-3.351	0.480	-0.228	-0.831	0.003
48	A	48	PRO	0	0.027	0.032	3.687	3.108	3.492	0.002	-0.021	-0.365	0.000
49	A	49	PHE	0	-0.043	-0.022	3.569	-7.109	-6.436	0.011	-0.208	-0.476	-0.001
50	A	50	SER	0	-0.028	-0.010	3.383	-0.250	0.712	0.008	-0.423	-0.547	-0.001
51	A	51	PHE	0	0.017	0.014	1.815	-43.031	-42.877	11.533	-5.999	-5.688	-0.070
52	A	52	GLU	-1	-0.847	-0.916	1.826	-101.832	-100.175	8.230	-5.408	-4.479	-0.078
53	A	53	PHE	0	0.022	-0.001	5.065	-0.316	-0.334	-0.001	-0.018	0.037	0.000
139	A	139	ASP	-1	-0.820	-0.892	4.796	-51.760	-51.638	-0.001	-0.008	-0.113	0.000
141	A	141	GLU	-1	-0.918	-0.942	2.954	-47.268	-46.324	0.165	-0.298	-0.811	-0.002
142	A	142	THR	0	-0.012	-0.016	2.491	-17.972	-15.037	1.321	-2.001	-2.255	-0.025
143	A	143	VAL	0	-0.038	-0.019	2.633	5.099	5.674	1.176	-0.277	-1.474	-0.001
144	A	144	VAL	0	-0.002	-0.006	5.079	-0.784	-0.794	-0.001	-0.002	0.012	0.000
342	A	342	ASP	-1	-0.743	-0.842	6.091	-23.071	-22.953	-0.001	-0.002	-0.115	0.000
344	A	344	ALA	0	0.023	0.011	2.569	-0.727	-0.345	0.635	-0.175	-0.842	0.002
345	A	345	ARG	1	0.836	0.897	2.680	23.230	25.570	1.074	-1.239	-2.174	-0.015
346	A	346	PHE	0	-0.008	-0.015	4.328	0.397	0.486	0.002	0.003	-0.094	0.000
348	A	348	LEU	0	-0.003	0.000	2.367	0.488	0.467	3.527	-0.736	-2.770	0.001
349	A	349	PHE	0	-0.022	-0.011	4.815	1.016	1.088	-0.001	-0.006	-0.065	0.000
5	A	5	LEU	0	-0.003	-0.017	7.727	1.107	1.107	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.008	0.002	10.480	0.926	0.926	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.016	0.006	14.002	0.171	0.171	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.020	0.013	13.629	-0.060	-0.060	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.013	0.023	14.559	-0.907	-0.907	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.039	0.016	17.095	0.969	0.969	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.004	0.016	17.162	-0.921	-0.921	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.035	0.023	13.498	-0.510	-0.510	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.012	-0.015	12.336	-1.497	-1.497	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.035	0.001	12.607	-1.069	-1.069	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.007	-0.013	14.920	-0.188	-0.188	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.003	0.006	10.061	-0.283	-0.283	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.041	-0.019	10.076	-1.281	-1.281	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.011	-0.002	11.150	-1.141	-1.141	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.036	0.019	13.382	0.029	0.029	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.004	-0.003	7.886	-0.161	-0.161	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.856	0.902	6.416	38.106	38.106	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.026	0.006	11.223	0.619	0.619	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.044	-0.017	10.774	0.753	0.753	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.853	-0.918	6.219	-43.338	-43.338	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.777	0.849	10.331	22.126	22.126	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.017	0.008	13.581	1.118	1.118	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.025	-0.001	15.709	1.000	1.000	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.023	0.011	15.727	0.804	0.804	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.016	-0.001	15.981	-0.803	-0.803	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.944	0.966	11.078	23.455	23.455	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.007	-0.010	14.858	0.034	0.034	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.008	0.000	16.626	-0.269	-0.269	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.043	0.004	9.944	-0.232	-0.232	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.010	-0.021	12.610	0.656	0.656	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.060	-0.077	8.818	0.184	0.184	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.848	-0.908	10.154	-24.364	-24.364	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.040	-0.003	13.296	1.215	1.215	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.043	0.005	15.714	-0.355	-0.355	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.071	-0.028	16.855	0.288	0.288	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.017	-0.027	12.337	0.257	0.257	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.951	-0.961	12.996	-16.712	-16.712	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.028	-0.021	13.581	0.943	0.943	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.004	0.011	7.821	-0.420	-0.420	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.825	-0.920	7.923	-24.623	-24.623	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.875	0.941	7.825	16.885	16.885	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.062	-0.033	7.995	0.811	0.811	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.052	0.023	8.290	1.876	1.876	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.014	-0.003	10.294	-0.660	-0.660	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.036	-0.010	12.688	0.265	0.265	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.812	-0.931	16.085	-15.224	-15.224	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.031	-0.001	18.967	0.316	0.316	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.861	0.942	20.883	13.776	13.776	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.004	-0.007	22.784	-0.495	-0.495	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.017	0.015	21.831	0.485	0.485	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.004	-0.018	22.083	-0.452	-0.452	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.016	0.002	18.392	-0.611	-0.611	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.073	0.030	15.479	0.678	0.678	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.014	0.016	17.390	0.473	0.473	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.813	-0.920	19.360	-12.909	-12.909	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.018	0.007	18.897	0.542	0.542	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.000	-0.009	17.792	0.375	0.375	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.848	0.926	19.740	13.146	13.146	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.784	-0.836	23.247	-11.827	-11.827	0.000	0.000	0.000	0.000
71	A	71	HIS	1	0.810	0.898	20.247	14.170	14.170	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.003	0.002	22.192	0.681	0.681	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.887	-0.935	24.201	-10.327	-10.327	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.042	-0.010	26.682	0.519	0.519	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.006	-0.018	24.516	0.562	0.562	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.735	0.854	26.279	10.749	10.749	0.000	0.000	0.000	0.000
77	A	77	HIS	0	0.018	0.013	19.566	0.539	0.539	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.003	-0.002	19.159	-0.452	-0.452	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.864	-0.922	22.498	-12.454	-12.454	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.959	0.963	22.695	10.391	10.391	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.943	-0.957	21.506	-14.580	-14.580	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.086	0.040	17.623	-0.480	-0.480	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.013	-0.009	18.766	-0.882	-0.882	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.981	-1.001	20.312	-12.408	-12.408	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.029	-0.012	18.862	-0.152	-0.152	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.005	0.002	14.299	-0.899	-0.899	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.893	0.965	16.241	13.439	13.439	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.007	-0.024	17.846	0.035	0.035	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.822	-0.863	12.228	-23.368	-23.368	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.061	-0.044	13.023	-1.060	-1.060	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.891	-0.943	15.299	-15.506	-15.506	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.012	0.001	14.591	0.555	0.555	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.058	-0.014	10.802	-1.260	-1.260	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.006	-0.007	14.066	1.374	1.374	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.035	-0.004	15.783	-1.041	-1.041	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.904	0.936	15.693	19.515	19.515	0.000	0.000	0.000	0.000
97	A	97	LYS	0	0.008	-0.004	18.383	0.099	0.099	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.016	0.003	19.623	-0.244	-0.244	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.019	-0.008	20.260	0.858	0.858	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.021	-0.011	21.904	-0.407	-0.407	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.009	0.015	24.664	0.307	0.307	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.004	0.001	25.429	-0.138	-0.138	0.000	0.000	0.000	0.000
103	A	103	CYS	0	-0.021	-0.005	24.151	-0.117	-0.117	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.044	0.028	26.415	0.036	0.036	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.021	-0.023	29.774	-0.089	-0.089	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.020	-0.001	28.956	0.196	0.196	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.033	-0.003	25.526	-0.082	-0.082	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.840	0.915	28.492	8.919	8.919	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.868	-0.958	27.075	-11.199	-11.199	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.013	-0.017	25.935	0.217	0.217	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.009	0.012	30.058	0.100	0.100	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.923	-0.947	32.815	-8.651	-8.651	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.038	-0.010	25.902	-0.116	-0.116	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.813	0.878	29.922	9.628	9.628	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.036	0.005	24.970	-0.299	-0.299	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.010	-0.002	22.216	-0.110	-0.110	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.820	-0.922	25.868	-10.402	-10.402	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.006	0.005	27.775	0.327	0.327	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.911	-0.945	29.475	-9.639	-9.639	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.015	0.002	31.133	0.031	0.031	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.044	0.005	26.586	0.061	0.061	0.000	0.000	0.000	0.000
122	A	122	SER	0	0.007	-0.021	30.415	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.035	-0.012	26.007	-0.473	-0.473	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.039	0.025	26.048	-0.519	-0.519	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.857	-0.899	25.821	-10.662	-10.662	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.061	-0.024	24.259	-0.449	-0.449	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.002	0.000	21.034	-0.756	-0.756	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.023	-0.004	20.690	-0.797	-0.797	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.950	0.968	20.886	12.202	12.202	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.000	0.006	17.066	-0.939	-0.939	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.846	-0.936	16.604	-16.394	-16.394	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-1.006	-1.003	17.516	-15.406	-15.406	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.813	-0.869	15.931	-18.036	-18.036	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.010	0.006	10.753	-1.562	-1.562	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.886	0.941	11.887	14.837	14.837	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.059	-0.041	13.243	-0.612	-0.612	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.049	-0.014	7.397	-0.907	-0.907	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.010	-0.013	7.847	-3.677	-3.677	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.880	-0.946	7.553	-28.372	-28.372	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.007	-0.009	5.818	1.305	1.305	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.005	-0.007	9.422	0.100	0.100	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.016	-0.018	11.622	0.399	0.399	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.014	0.022	14.345	0.465	0.465	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.005	0.000	17.545	0.257	0.257	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.014	-0.017	21.207	-0.257	-0.257	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.722	-0.816	22.438	-12.169	-12.169	0.000	0.000	0.000	0.000
152	A	152	PRO	0	0.010	0.012	24.309	0.043	0.043	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.015	0.004	26.754	-0.289	-0.289	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.016	0.007	25.989	0.149	0.149	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.006	-0.010	28.447	0.262	0.262	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.018	-0.007	27.073	-0.211	-0.211	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.015	0.007	30.283	0.284	0.284	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.895	-0.967	30.705	-9.093	-9.093	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.985	-0.983	31.611	-8.247	-8.247	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.018	-0.011	29.545	-0.146	-0.146	0.000	0.000	0.000	0.000
161	A	161	HIS	0	-0.004	-0.013	26.444	-0.237	-0.237	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.021	0.014	26.482	-0.336	-0.336	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.015	-0.002	28.235	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.014	-0.011	23.082	-0.137	-0.137	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.922	-0.941	26.261	-8.979	-8.979	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.059	0.037	29.332	0.137	0.137	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.015	-0.016	22.597	-0.052	-0.052	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.921	-0.954	24.822	-12.031	-12.031	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.906	0.948	27.229	8.841	8.841	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.051	-0.014	26.098	0.318	0.318	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.058	-0.020	24.688	-0.036	-0.036	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.911	-0.957	28.451	-9.926	-9.926	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.935	-0.948	31.666	-7.978	-7.978	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.807	-0.920	31.377	-9.460	-9.460	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.834	0.924	30.783	8.593	8.593	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.840	0.898	29.464	9.798	9.798	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.954	-0.970	30.011	-8.644	-8.644	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.018	-0.012	30.263	0.055	0.055	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.016	0.013	25.767	-0.303	-0.303	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.005	-0.032	22.919	0.218	0.218	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.039	0.023	20.988	-0.377	-0.377	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.048	-0.043	18.132	-0.645	-0.645	0.000	0.000	0.000	0.000
183	A	183	MET	0	0.013	0.016	18.085	-0.612	-0.612	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.019	0.021	19.839	-0.280	-0.280	0.000	0.000	0.000	0.000
185	A	185	TYR	0	0.012	0.002	14.876	-0.587	-0.587	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.033	-0.005	14.853	-1.027	-1.027	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.017	-0.034	15.798	-0.605	-0.605	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.017	0.006	16.202	-0.233	-0.233	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.006	-0.014	11.408	-0.587	-0.587	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.007	-0.004	12.670	-0.710	-0.710	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.810	0.891	14.678	14.556	14.556	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.015	-0.002	12.937	0.446	0.446	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.004	0.024	12.673	-0.853	-0.853	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.024	-0.022	7.830	-1.904	-1.904	0.000	0.000	0.000	0.000
195	A	195	PRO	0	-0.029	-0.016	6.329	1.468	1.468	0.000	0.000	0.000	0.000
196	A	196	TYR	0	0.048	0.031	7.722	-1.231	-1.231	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.022	0.012	9.126	1.018	1.018	0.000	0.000	0.000	0.000
198	A	198	ASN	0	0.004	0.004	10.755	-0.788	-0.788	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.052	0.025	13.086	0.690	0.690	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.056	-0.022	14.896	0.952	0.952	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.048	-0.033	18.355	-0.135	-0.135	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.017	-0.004	19.692	0.329	0.329	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.055	0.022	19.930	-0.402	-0.402	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.051	0.031	17.218	-0.345	-0.345	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.010	-0.028	15.483	0.326	0.326	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.084	-0.054	17.737	0.336	0.336	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.011	0.000	20.439	0.563	0.563	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.013	0.002	22.151	-0.444	-0.444	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.035	0.028	23.351	-0.318	-0.318	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.020	-0.016	18.553	-0.366	-0.366	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.886	0.964	18.543	11.632	11.632	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.843	-0.914	19.743	-11.050	-11.050	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.053	-0.029	17.772	-0.191	-0.191	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.028	0.021	15.436	-0.501	-0.501	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.851	-0.948	16.889	-13.799	-13.799	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.851	0.937	19.138	11.814	11.814	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.882	0.956	15.871	14.728	14.728	0.000	0.000	0.000	0.000
218	A	218	GLY	0	-0.051	-0.004	15.875	-0.661	-0.661	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.001	0.000	10.864	-0.929	-0.929	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.031	0.009	9.091	1.033	1.033	0.000	0.000	0.000	0.000
221	A	221	HIS	0	0.043	0.022	10.224	-1.480	-1.480	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.012	-0.003	10.947	0.875	0.875	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.010	-0.015	12.843	-0.345	-0.345	0.000	0.000	0.000	0.000
224	A	224	ASN	0	0.043	0.015	15.261	-0.154	-0.154	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.780	-0.877	17.467	-11.729	-11.729	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.062	0.041	16.729	0.128	0.128	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.762	0.870	17.458	12.627	12.627	0.000	0.000	0.000	0.000
228	A	228	THR	0	0.016	0.009	17.593	0.180	0.180	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.099	0.045	20.039	0.050	0.050	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.749	-0.825	23.811	-9.262	-9.262	0.000	0.000	0.000	0.000
231	A	231	THR	0	0.011	-0.005	23.978	0.177	0.177	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.067	0.068	21.168	0.164	0.164	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.023	0.031	23.883	0.225	0.225	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.888	0.951	27.541	9.219	9.219	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.022	-0.041	24.324	0.135	0.135	0.000	0.000	0.000	0.000
236	A	236	THR	0	-0.009	-0.017	25.629	-0.155	-0.155	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.032	-0.009	27.820	0.208	0.208	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.010	0.002	31.019	0.269	0.269	0.000	0.000	0.000	0.000
239	A	239	PRO	0	0.049	0.012	29.428	0.278	0.278	0.000	0.000	0.000	0.000
240	A	240	MET	0	-0.036	0.003	32.757	0.180	0.180	0.000	0.000	0.000	0.000
241	A	241	PHE	0	-0.015	-0.017	35.180	0.209	0.209	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.064	0.043	35.165	0.191	0.191	0.000	0.000	0.000	0.000
243	A	243	TYR	0	0.007	-0.010	30.965	0.087	0.087	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.879	0.939	37.345	7.315	7.315	0.000	0.000	0.000	0.000
245	A	245	ASN	0	-0.030	-0.006	40.323	0.104	0.104	0.000	0.000	0.000	0.000
246	A	246	MET	0	-0.044	-0.011	40.679	0.211	0.211	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.824	-0.884	40.721	-6.501	-6.501	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.006	-0.016	36.979	0.068	0.068	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.004	-0.018	40.362	0.034	0.034	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.016	-0.002	39.985	0.025	0.025	0.000	0.000	0.000	0.000
251	A	251	TRP	0	-0.018	-0.020	32.012	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	252	MET	0	-0.029	-0.002	36.648	0.009	0.009	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.021	-0.033	31.699	-0.088	-0.088	0.000	0.000	0.000	0.000
254	A	254	TYR	0	0.019	0.019	33.796	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	ASN	0	-0.020	-0.045	28.890	-0.433	-0.433	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.007	0.003	31.408	0.175	0.175	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.009	0.007	25.900	-0.132	-0.132	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.049	-0.035	28.732	0.304	0.304	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.753	-0.861	24.598	-11.653	-11.653	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.092	-0.089	23.500	0.190	0.190	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.814	-0.909	22.531	-11.830	-11.830	0.000	0.000	0.000	0.000
262	A	262	GLY	0	-0.003	-0.022	24.295	0.255	0.255	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.912	0.960	27.768	10.105	10.105	0.000	0.000	0.000	0.000
264	A	264	VAL	0	0.026	0.033	25.246	0.345	0.345	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.065	-0.040	24.701	0.208	0.208	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.048	-0.030	28.655	0.346	0.346	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.006	0.014	31.434	0.330	0.330	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.928	0.940	31.717	7.565	7.565	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.811	-0.906	30.654	-8.939	-8.939	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.029	-0.031	26.055	0.194	0.194	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.887	0.955	27.316	8.370	8.370	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.924	-0.958	28.982	-8.699	-8.699	0.000	0.000	0.000	0.000
273	A	273	SER	0	0.031	-0.016	25.191	0.120	0.120	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.906	0.967	21.461	12.075	12.075	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.025	-0.016	25.714	-0.040	-0.040	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.023	0.003	28.288	0.089	0.089	0.000	0.000	0.000	0.000
277	A	277	SER	0	0.034	0.012	23.507	0.211	0.211	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.784	0.896	25.532	9.933	9.933	0.000	0.000	0.000	0.000
279	A	279	ASP	-1	-0.820	-0.862	26.903	-8.311	-8.311	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.908	0.937	28.457	8.621	8.621	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.003	0.000	25.396	0.087	0.087	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.022	-0.017	28.101	0.047	0.047	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.885	-0.948	31.565	-8.287	-8.287	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.872	0.929	26.159	9.907	9.907	0.000	0.000	0.000	0.000
285	A	285	MET	0	-0.064	0.004	28.758	-0.170	-0.170	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.033	-0.012	31.172	0.109	0.109	0.000	0.000	0.000	0.000
287	A	287	GLY	0	-0.009	0.013	34.455	0.194	0.194	0.000	0.000	0.000	0.000
288	A	288	TYR	0	-0.006	0.006	36.169	0.159	0.159	0.000	0.000	0.000	0.000
289	A	289	SER	0	0.024	0.005	36.483	-0.139	-0.139	0.000	0.000	0.000	0.000
290	A	290	PRO	0	-0.016	0.003	36.433	0.183	0.183	0.000	0.000	0.000	0.000
291	A	291	TYR	0	0.004	-0.003	38.516	-0.106	-0.106	0.000	0.000	0.000	0.000
292	A	292	SER	0	-0.052	-0.039	34.670	0.054	0.054	0.000	0.000	0.000	0.000
293	A	293	ILE	0	0.013	0.008	36.651	0.101	0.101	0.000	0.000	0.000	0.000
294	A	294	THR	0	-0.050	-0.040	30.224	-0.178	-0.178	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.901	-0.955	33.482	-8.005	-8.005	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.048	-0.043	27.756	-0.231	-0.231	0.000	0.000	0.000	0.000
297	A	297	GLN	0	-0.008	-0.002	31.866	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	298	TYR	0	0.038	0.018	31.230	-0.174	-0.174	0.000	0.000	0.000	0.000
299	A	299	PHE	0	0.004	-0.016	32.587	0.358	0.358	0.000	0.000	0.000	0.000
300	A	300	PRO	0	-0.010	-0.015	32.632	-0.187	-0.187	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.044	-0.012	33.659	-0.078	-0.078	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.015	0.003	30.463	0.013	0.013	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.016	0.014	26.524	-0.332	-0.332	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.739	-0.887	22.237	-12.980	-12.980	0.000	0.000	0.000	0.000
305	A	305	ASN	0	-0.020	-0.011	24.884	-0.534	-0.534	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.791	0.884	24.548	11.706	11.706	0.000	0.000	0.000	0.000
307	A	307	THR	0	0.010	0.012	27.508	-0.035	-0.035	0.000	0.000	0.000	0.000
308	A	308	ALA	0	-0.065	-0.034	29.793	0.074	0.074	0.000	0.000	0.000	0.000
309	A	309	PHE	0	0.007	0.003	31.711	0.087	0.087	0.000	0.000	0.000	0.000
310	A	310	ASP	0	-0.034	-0.052	31.840	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	311	PHE	0	-0.025	-0.013	35.350	0.176	0.176	0.000	0.000	0.000	0.000
312	A	312	VAL	0	0.006	0.016	35.970	-0.041	-0.041	0.000	0.000	0.000	0.000
313	A	313	HIS	0	0.013	0.012	39.009	0.086	0.086	0.000	0.000	0.000	0.000
314	A	314	PHE	0	0.029	-0.003	40.983	-0.046	-0.046	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.845	0.905	43.059	6.286	6.286	0.000	0.000	0.000	0.000
316	A	316	GLY	0	0.053	0.019	44.855	-0.122	-0.122	0.000	0.000	0.000	0.000
317	A	317	PHE	0	0.027	0.002	46.774	0.077	0.077	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.020	-0.020	49.896	0.028	0.028	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.029	0.033	49.916	0.072	0.072	0.000	0.000	0.000	0.000
320	A	320	LYS	1	0.904	0.962	50.402	5.717	5.717	0.000	0.000	0.000	0.000
321	A	321	LEU	0	0.012	-0.003	46.870	-0.098	-0.098	0.000	0.000	0.000	0.000
322	A	322	MET	0	-0.074	-0.031	45.307	0.120	0.120	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.950	0.986	43.222	6.299	6.299	0.000	0.000	0.000	0.000
324	A	324	PHE	0	0.022	0.013	35.020	0.033	0.033	0.000	0.000	0.000	0.000
325	A	325	TYR	0	0.024	0.004	38.441	0.093	0.093	0.000	0.000	0.000	0.000
326	A	326	PHE	0	-0.009	-0.005	30.467	-0.041	-0.041	0.000	0.000	0.000	0.000
327	A	327	ILE	0	0.013	0.004	33.521	0.102	0.102	0.000	0.000	0.000	0.000
328	A	328	TRP	0	-0.034	0.001	23.749	0.013	0.013	0.000	0.000	0.000	0.000
329	A	329	ASP	-1	-0.829	-0.927	29.592	-9.417	-9.417	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.004	0.006	24.574	-0.120	-0.120	0.000	0.000	0.000	0.000
331	A	331	ILE	0	0.021	0.019	21.865	0.043	0.043	0.000	0.000	0.000	0.000
332	A	332	ASP	-1	-0.796	-0.889	21.657	-12.403	-12.403	0.000	0.000	0.000	0.000
333	A	333	ALA	0	-0.017	-0.033	18.214	-0.637	-0.637	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.031	-0.012	17.079	-1.037	-1.037	0.000	0.000	0.000	0.000
335	A	335	VAL	0	-0.034	-0.016	17.568	-0.549	-0.549	0.000	0.000	0.000	0.000
336	A	336	ALA	0	-0.025	-0.017	15.707	-0.216	-0.216	0.000	0.000	0.000	0.000
337	A	337	ALA	0	0.005	0.005	13.124	-0.878	-0.878	0.000	0.000	0.000	0.000
338	A	338	PRO	0	0.007	0.008	11.428	-1.690	-1.690	0.000	0.000	0.000	0.000
339	A	339	LEU	0	0.049	0.015	10.595	-1.253	-1.253	0.000	0.000	0.000	0.000
340	A	340	ILE	0	-0.022	-0.002	7.720	-0.693	-0.693	0.000	0.000	0.000	0.000
341	A	341	LEU	0	-0.006	0.000	6.198	-2.241	-2.241	0.000	0.000	0.000	0.000
343	A	343	ILE	0	-0.036	-0.017	6.875	-0.458	-0.458	0.000	0.000	0.000	0.000
347	A	347	LEU	0	0.008	0.001	4.870	1.316	1.316	0.000	0.000	0.000	0.000
350	A	350	ALA	0	0.024	0.003	7.875	1.190	1.190	0.000	0.000	0.000	0.000
351	A	351	LYS	1	0.854	0.928	6.859	32.174	32.174	0.000	0.000	0.000	0.000
352	A	352	LYS	1	0.776	0.874	5.629	38.539	38.539	0.000	0.000	0.000	0.000
353	A	353	LYS	1	0.792	0.905	10.460	18.993	18.993	0.000	0.000	0.000	0.000
354	A	354	GLY	0	-0.013	0.007	12.868	1.174	1.174	0.000	0.000	0.000	0.000
355	A	355	VAL	0	-0.053	-0.017	12.569	1.000	1.000	0.000	0.000	0.000	0.000
356	A	356	LYS	1	0.934	0.963	12.906	12.622	12.622	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.063	0.039	15.074	0.643	0.643	0.000	0.000	0.000	0.000
358	A	358	VAL	0	-0.046	-0.030	14.625	-0.911	-0.911	0.000	0.000	0.000	0.000
359	A	359	VAL	0	0.037	0.023	11.412	0.403	0.403	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.869	0.929	14.577	12.083	12.083	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.853	-0.933	15.747	-13.261	-13.261	0.000	0.000	0.000	0.000
362	A	362	MET	0	-0.044	-0.014	8.626	-0.172	-0.172	0.000	0.000	0.000	0.000
363	A	363	ALA	0	-0.001	-0.017	14.221	-0.158	-0.158	0.000	0.000	0.000	0.000
364	A	364	PHE	0	-0.027	-0.008	15.404	0.316	0.316	0.000	0.000	0.000	0.000
365	A	365	PHE	0	0.026	0.013	11.820	0.224	0.224	0.000	0.000	0.000	0.000
366	A	366	PHE	0	-0.030	0.011	11.968	-0.010	-0.010	0.000	0.000	0.000	0.000
367	A	367	LYS	1	0.707	0.859	17.883	12.252	12.252	0.000	0.000	0.000	0.000
368	A	368	SER	0	-0.011	-0.013	20.472	0.632	0.632	0.000	0.000	0.000	0.000
369	A	369	PRO	0	-0.050	-0.003	18.510	-0.346	-0.346	0.000	0.000	0.000	0.000
370	A	370	MET	0	0.013	0.018	16.103	0.811	0.811	0.000	0.000	0.000	0.000
371	A	371	ASP	-1	-0.853	-0.940	19.846	-12.076	-12.076	0.000	0.000	0.000	0.000
372	A	372	THR	0	0.004	0.000	20.852	0.318	0.318	0.000	0.000	0.000	0.000
373	A	373	ASN	0	-0.019	-0.020	23.402	0.162	0.162	0.000	0.000	0.000	0.000
374	A	374	VAL	0	0.019	0.030	22.676	0.215	0.215	0.000	0.000	0.000	0.000
375	A	375	ILE	0	0.024	0.016	22.720	-0.435	-0.435	0.000	0.000	0.000	0.000
376	A	376	ASN	0	0.010	0.000	24.312	-0.365	-0.365	0.000	0.000	0.000	0.000
377	A	377	THR	0	0.022	-0.009	21.634	-0.290	-0.290	0.000	0.000	0.000	0.000
378	A	378	HIS	0	0.029	0.007	22.214	-0.653	-0.653	0.000	0.000	0.000	0.000
379	A	379	GLU	-1	-0.884	-0.939	23.823	-9.822	-9.822	0.000	0.000	0.000	0.000
380	A	380	GLN	0	0.032	-0.006	19.545	-0.365	-0.365	0.000	0.000	0.000	0.000
381	A	381	PHE	0	0.006	0.012	18.076	-0.437	-0.437	0.000	0.000	0.000	0.000
382	A	382	VAL	0	-0.047	-0.022	19.824	-0.341	-0.341	0.000	0.000	0.000	0.000
383	A	383	VAL	0	0.043	0.028	18.910	-0.296	-0.296	0.000	0.000	0.000	0.000
384	A	384	LEU	0	0.011	0.013	12.957	-0.247	-0.247	0.000	0.000	0.000	0.000
385	A	385	LYS	1	0.886	0.953	16.088	11.650	11.650	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.944	-0.970	18.397	-11.256	-11.256	0.000	0.000	0.000	0.000
387	A	387	TRP	0	-0.022	-0.015	10.252	-0.251	-0.251	0.000	0.000	0.000	0.000
388	A	388	TYR	0	0.003	0.000	11.489	-0.430	-0.430	0.000	0.000	0.000	0.000
389	A	389	SER	0	-0.022	-0.027	15.505	-0.377	-0.377	0.000	0.000	0.000	0.000
390	A	390	ASN	0	-0.049	-0.026	18.898	0.337	0.337	0.000	0.000	0.000	0.000
391	A	391	LEU	0	-0.028	0.000	13.732	0.162	0.162	0.000	0.000	0.000	0.000
392	A	392	LYS	0	0.082	0.069	15.501	-2.299	-2.299	0.000	0.000	0.000	0.000

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