FMO DATABASE

FMODB ID: 4689N

Calculation Name: 4ZWL-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: 4ZWL

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0M3

Base Structure: X-ray

Registration Date: 2025-10-04

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	499
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9619063.844576
FMO2-HF: Nuclear repulsion	9426562.484682
FMO2-HF: Total energy	-192501.359894
FMO2-MP2: Total energy	-193064.736301

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:-2:PHE)

Summations of interaction energy for fragment #1(A:-2:PHE)

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.
-290.516	-281.073	10.988	-6.668	-13.76	-0.026

Interaction energy analysis for fragmet #1(A:-2:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.914 / q_NPA : 0.943

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	0	GLY	0	0.038	0.016	1.836	2.897	4.747	3.483	-2.281	-3.052	0.016
4	A	1	MET	0	0.017	0.018	2.098	-6.829	-4.712	2.410	-1.740	-2.787	-0.024
5	A	2	GLU	-1	-0.851	-0.922	4.742	-25.543	-25.333	-0.001	-0.019	-0.189	0.000
33	A	30	ASN	0	0.064	0.050	4.664	4.061	4.142	-0.001	-0.002	-0.078	0.000
95	A	92	ARG	1	0.835	0.891	3.595	29.619	29.863	0.000	-0.027	-0.217	0.000
99	A	96	LEU	0	-0.126	-0.055	3.717	-2.737	-2.316	0.008	-0.073	-0.354	0.000
323	A	320	ASN	0	0.019	0.010	2.999	-0.300	0.546	0.281	-0.329	-0.797	0.004
325	A	322	PHE	0	-0.060	-0.044	2.427	-5.732	-2.469	4.809	-2.136	-5.937	-0.022
326	A	323	ASP	-1	-0.924	-0.954	4.354	-35.781	-35.370	-0.001	-0.061	-0.349	0.000
6	A	3	LEU	0	-0.050	-0.016	5.768	3.656	3.656	0.000	0.000	0.000	0.000
7	A	4	LEU	0	0.015	0.011	6.502	2.481	2.481	0.000	0.000	0.000	0.000
8	A	5	LYS	1	0.795	0.901	9.677	27.854	27.854	0.000	0.000	0.000	0.000
9	A	6	HIS	0	-0.067	-0.050	11.365	1.440	1.440	0.000	0.000	0.000	0.000
10	A	7	LEU	0	0.010	0.041	12.337	1.002	1.002	0.000	0.000	0.000	0.000
11	A	8	SER	0	-0.011	-0.024	14.723	0.210	0.210	0.000	0.000	0.000	0.000
12	A	9	GLN	0	-0.061	-0.037	15.083	0.116	0.116	0.000	0.000	0.000	0.000
13	A	10	ARG	1	0.791	0.897	17.515	13.718	13.718	0.000	0.000	0.000	0.000
14	A	11	GLN	0	0.031	0.012	21.140	-0.301	-0.301	0.000	0.000	0.000	0.000
15	A	12	TYR	0	-0.054	-0.035	23.995	0.168	0.168	0.000	0.000	0.000	0.000
16	A	13	ILE	0	-0.009	-0.013	26.017	0.274	0.274	0.000	0.000	0.000	0.000
17	A	14	ASP	-1	-0.792	-0.883	29.721	-8.751	-8.751	0.000	0.000	0.000	0.000
18	A	15	GLY	0	-0.005	-0.004	30.143	0.245	0.245	0.000	0.000	0.000	0.000
19	A	16	GLU	-1	-0.874	-0.906	29.111	-10.025	-10.025	0.000	0.000	0.000	0.000
20	A	17	TRP	0	-0.014	-0.025	21.150	-0.316	-0.316	0.000	0.000	0.000	0.000
21	A	18	VAL	0	-0.066	-0.036	25.556	0.026	0.026	0.000	0.000	0.000	0.000
22	A	19	GLU	-1	-0.801	-0.895	23.629	-12.945	-12.945	0.000	0.000	0.000	0.000
23	A	20	SER	0	0.030	0.018	25.088	0.437	0.437	0.000	0.000	0.000	0.000
24	A	21	ALA	0	-0.013	-0.002	26.676	0.097	0.097	0.000	0.000	0.000	0.000
25	A	22	ASN	0	-0.055	-0.036	28.426	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	23	LYS	1	0.796	0.872	25.751	11.232	11.232	0.000	0.000	0.000	0.000
27	A	24	ASN	0	0.032	0.034	24.681	-0.605	-0.605	0.000	0.000	0.000	0.000
28	A	25	THR	0	-0.038	-0.024	19.322	-0.341	-0.341	0.000	0.000	0.000	0.000
29	A	26	ARG	1	0.829	0.890	17.672	15.247	15.247	0.000	0.000	0.000	0.000
30	A	27	ASP	-1	-0.863	-0.903	14.136	-20.533	-20.533	0.000	0.000	0.000	0.000
31	A	28	ILE	0	-0.041	-0.022	11.549	0.911	0.911	0.000	0.000	0.000	0.000
32	A	29	ILE	0	0.004	-0.004	10.874	-1.830	-1.830	0.000	0.000	0.000	0.000
34	A	31	PRO	0	0.035	0.018	8.683	0.122	0.122	0.000	0.000	0.000	0.000
35	A	32	TYR	0	-0.039	-0.030	5.763	0.621	0.621	0.000	0.000	0.000	0.000
36	A	33	ASN	0	-0.023	-0.021	5.446	2.387	2.387	0.000	0.000	0.000	0.000
37	A	34	GLN	0	-0.060	-0.043	9.005	2.235	2.235	0.000	0.000	0.000	0.000
38	A	35	GLU	-1	-0.919	-0.947	5.433	-45.154	-45.154	0.000	0.000	0.000	0.000
39	A	36	VAL	0	-0.016	-0.010	9.134	-0.392	-0.392	0.000	0.000	0.000	0.000
40	A	37	ILE	0	-0.060	-0.030	5.631	-3.894	-3.894	0.000	0.000	0.000	0.000
41	A	38	PHE	0	-0.025	-0.023	7.757	-0.943	-0.943	0.000	0.000	0.000	0.000
42	A	39	THR	0	0.006	-0.003	10.773	0.595	0.595	0.000	0.000	0.000	0.000
43	A	40	VAL	0	-0.025	-0.009	14.496	0.063	0.063	0.000	0.000	0.000	0.000
44	A	41	SER	0	-0.009	-0.026	17.493	0.723	0.723	0.000	0.000	0.000	0.000
45	A	42	GLU	-1	-0.773	-0.849	21.284	-13.945	-13.945	0.000	0.000	0.000	0.000
46	A	43	GLY	0	-0.001	-0.009	23.258	0.473	0.473	0.000	0.000	0.000	0.000
47	A	44	THR	0	-0.082	-0.052	26.545	-0.073	-0.073	0.000	0.000	0.000	0.000
48	A	45	LYS	1	0.907	0.922	30.010	8.854	8.854	0.000	0.000	0.000	0.000
49	A	46	GLU	-1	-0.781	-0.859	32.778	-9.086	-9.086	0.000	0.000	0.000	0.000
50	A	47	ASP	-1	-0.806	-0.901	28.962	-10.621	-10.621	0.000	0.000	0.000	0.000
51	A	48	ALA	0	0.031	0.008	30.593	0.022	0.022	0.000	0.000	0.000	0.000
52	A	49	GLU	-1	-0.923	-0.965	31.994	-8.261	-8.261	0.000	0.000	0.000	0.000
53	A	50	ARG	1	0.907	0.957	30.953	9.965	9.965	0.000	0.000	0.000	0.000
54	A	51	ALA	0	0.018	0.002	31.127	0.113	0.113	0.000	0.000	0.000	0.000
55	A	52	ILE	0	0.016	0.020	33.156	0.071	0.071	0.000	0.000	0.000	0.000
56	A	53	LEU	0	-0.028	-0.012	35.769	0.229	0.229	0.000	0.000	0.000	0.000
57	A	54	ALA	0	-0.037	-0.011	34.521	0.191	0.191	0.000	0.000	0.000	0.000
58	A	55	ALA	0	0.022	0.016	34.170	0.129	0.129	0.000	0.000	0.000	0.000
59	A	56	ARG	1	0.810	0.871	36.043	7.612	7.612	0.000	0.000	0.000	0.000
60	A	57	ARG	1	0.792	0.854	36.823	8.486	8.486	0.000	0.000	0.000	0.000
61	A	58	ALA	0	-0.015	-0.004	36.862	0.152	0.152	0.000	0.000	0.000	0.000
62	A	59	PHE	0	-0.008	0.021	38.766	0.100	0.100	0.000	0.000	0.000	0.000
63	A	60	GLU	-1	-0.855	-0.942	40.226	-6.963	-6.963	0.000	0.000	0.000	0.000
64	A	61	SER	0	-0.116	-0.051	40.862	0.159	0.159	0.000	0.000	0.000	0.000
65	A	62	GLY	0	0.006	0.005	42.833	0.128	0.128	0.000	0.000	0.000	0.000
66	A	63	GLU	-1	-0.975	-0.991	39.348	-7.950	-7.950	0.000	0.000	0.000	0.000
67	A	64	TRP	0	-0.002	-0.007	33.517	-0.114	-0.114	0.000	0.000	0.000	0.000
68	A	65	SER	0	0.005	0.002	38.280	0.032	0.032	0.000	0.000	0.000	0.000
69	A	66	GLN	0	-0.074	-0.041	40.693	0.270	0.270	0.000	0.000	0.000	0.000
70	A	67	GLU	-1	-0.859	-0.886	38.148	-7.540	-7.540	0.000	0.000	0.000	0.000
71	A	68	THR	0	-0.053	-0.052	41.174	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	69	ALA	0	0.051	0.018	39.421	-0.179	-0.179	0.000	0.000	0.000	0.000
73	A	70	GLU	-1	-0.845	-0.909	38.169	-7.582	-7.582	0.000	0.000	0.000	0.000
74	A	71	THR	0	-0.031	-0.018	37.240	-0.258	-0.258	0.000	0.000	0.000	0.000
75	A	72	ARG	1	0.875	0.947	35.198	7.624	7.624	0.000	0.000	0.000	0.000
76	A	73	GLY	0	0.066	0.035	33.651	-0.318	-0.318	0.000	0.000	0.000	0.000
77	A	74	LYS	1	0.731	0.843	32.784	7.569	7.569	0.000	0.000	0.000	0.000
78	A	75	LYS	1	0.875	0.938	31.162	9.184	9.184	0.000	0.000	0.000	0.000
79	A	76	VAL	0	0.031	0.016	28.974	-0.388	-0.388	0.000	0.000	0.000	0.000
80	A	77	ARG	1	0.902	0.946	27.905	8.710	8.710	0.000	0.000	0.000	0.000
81	A	78	ALA	0	0.000	0.009	27.255	-0.289	-0.289	0.000	0.000	0.000	0.000
82	A	79	ILE	0	0.013	0.013	23.599	-0.421	-0.421	0.000	0.000	0.000	0.000
83	A	80	ALA	0	0.008	0.003	23.212	-0.544	-0.544	0.000	0.000	0.000	0.000
84	A	81	ASP	-1	-0.907	-0.948	22.695	-11.258	-11.258	0.000	0.000	0.000	0.000
85	A	82	LYS	1	0.841	0.922	21.342	12.489	12.489	0.000	0.000	0.000	0.000
86	A	83	ILE	0	-0.001	0.002	18.070	-0.814	-0.814	0.000	0.000	0.000	0.000
87	A	84	LYS	1	0.857	0.929	17.627	11.291	11.291	0.000	0.000	0.000	0.000
88	A	85	GLU	-1	-0.901	-0.938	18.112	-14.081	-14.081	0.000	0.000	0.000	0.000
89	A	86	HIS	0	-0.021	-0.027	15.326	-1.516	-1.516	0.000	0.000	0.000	0.000
90	A	87	ARG	1	0.833	0.899	13.654	14.704	14.704	0.000	0.000	0.000	0.000
91	A	88	GLU	-1	-0.765	-0.846	8.491	-24.054	-24.054	0.000	0.000	0.000	0.000
92	A	89	ALA	0	-0.027	-0.019	9.258	-1.923	-1.923	0.000	0.000	0.000	0.000
93	A	90	LEU	0	0.005	-0.003	9.801	-1.573	-1.573	0.000	0.000	0.000	0.000
94	A	91	ALA	0	0.048	0.030	10.326	-0.548	-0.548	0.000	0.000	0.000	0.000
96	A	93	LEU	0	-0.017	-0.002	6.566	-2.816	-2.816	0.000	0.000	0.000	0.000
97	A	94	GLU	-1	-0.729	-0.856	8.612	-19.134	-19.134	0.000	0.000	0.000	0.000
98	A	95	THR	0	-0.021	0.017	5.869	0.985	0.985	0.000	0.000	0.000	0.000
100	A	97	ASP	-1	-0.808	-0.917	6.719	-22.921	-22.921	0.000	0.000	0.000	0.000
101	A	98	THR	0	-0.047	-0.052	10.455	1.463	1.463	0.000	0.000	0.000	0.000
102	A	99	GLY	0	-0.016	-0.011	9.530	1.348	1.348	0.000	0.000	0.000	0.000
103	A	100	LYS	1	0.811	0.934	10.547	18.274	18.274	0.000	0.000	0.000	0.000
104	A	101	THR	0	0.016	-0.020	9.584	-2.013	-2.013	0.000	0.000	0.000	0.000
105	A	102	LEU	0	-0.004	-0.006	5.546	0.081	0.081	0.000	0.000	0.000	0.000
106	A	103	GLU	-1	-0.899	-0.960	8.746	-17.244	-17.244	0.000	0.000	0.000	0.000
107	A	104	GLU	-1	-0.789	-0.866	12.320	-16.530	-16.530	0.000	0.000	0.000	0.000
108	A	105	SER	0	-0.014	-0.025	10.071	1.225	1.225	0.000	0.000	0.000	0.000
109	A	106	TYR	0	-0.105	-0.088	9.685	0.052	0.052	0.000	0.000	0.000	0.000
110	A	107	ALA	0	0.018	0.020	13.394	0.707	0.707	0.000	0.000	0.000	0.000
111	A	108	ASP	-1	-0.758	-0.890	15.101	-15.866	-15.866	0.000	0.000	0.000	0.000
112	A	109	MET	0	-0.045	-0.015	13.287	0.818	0.818	0.000	0.000	0.000	0.000
113	A	110	ASP	-1	-0.840	-0.877	16.768	-13.717	-13.717	0.000	0.000	0.000	0.000
114	A	111	ASP	-1	-0.901	-0.951	19.368	-11.712	-11.712	0.000	0.000	0.000	0.000
115	A	112	ILE	0	-0.020	-0.017	17.476	0.578	0.578	0.000	0.000	0.000	0.000
116	A	113	HIS	0	-0.035	-0.026	20.793	0.787	0.787	0.000	0.000	0.000	0.000
117	A	114	ASN	0	0.005	-0.011	22.488	0.700	0.700	0.000	0.000	0.000	0.000
118	A	115	VAL	0	-0.004	0.000	24.544	0.562	0.562	0.000	0.000	0.000	0.000
119	A	116	PHE	0	0.023	0.001	22.274	0.419	0.419	0.000	0.000	0.000	0.000
120	A	117	MET	0	-0.016	-0.013	26.167	0.442	0.442	0.000	0.000	0.000	0.000
121	A	118	TYR	0	-0.067	-0.013	28.500	0.477	0.477	0.000	0.000	0.000	0.000
122	A	119	PHE	0	0.062	0.018	29.308	0.331	0.331	0.000	0.000	0.000	0.000
123	A	120	ALA	0	-0.004	0.006	30.623	0.293	0.293	0.000	0.000	0.000	0.000
124	A	121	GLY	0	-0.066	-0.036	32.455	0.239	0.239	0.000	0.000	0.000	0.000
125	A	122	LEU	0	-0.030	-0.010	34.608	0.296	0.296	0.000	0.000	0.000	0.000
126	A	123	ALA	0	0.018	0.007	35.387	0.213	0.213	0.000	0.000	0.000	0.000
127	A	124	ASP	-1	-0.864	-0.915	37.254	-7.487	-7.487	0.000	0.000	0.000	0.000
128	A	125	LYS	1	0.753	0.857	38.461	7.845	7.845	0.000	0.000	0.000	0.000
129	A	126	ASP	-1	-0.863	-0.935	41.949	-6.586	-6.586	0.000	0.000	0.000	0.000
130	A	127	GLY	0	0.030	0.029	43.327	-0.139	-0.139	0.000	0.000	0.000	0.000
131	A	128	GLY	0	-0.053	-0.029	45.904	0.057	0.057	0.000	0.000	0.000	0.000
132	A	129	GLU	-1	-0.952	-0.959	48.877	-6.093	-6.093	0.000	0.000	0.000	0.000
133	A	130	MET	0	-0.057	-0.030	51.971	0.029	0.029	0.000	0.000	0.000	0.000
134	A	131	ILE	0	-0.010	-0.013	54.303	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	132	ASP	-1	-0.911	-0.953	57.955	-5.023	-5.023	0.000	0.000	0.000	0.000
136	A	133	SER	0	-0.024	-0.021	61.552	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	134	PRO	0	-0.032	-0.015	62.914	0.075	0.075	0.000	0.000	0.000	0.000
138	A	135	ILE	0	-0.042	-0.017	65.363	0.095	0.095	0.000	0.000	0.000	0.000
139	A	136	PRO	0	0.014	0.000	67.291	-0.036	-0.036	0.000	0.000	0.000	0.000
140	A	137	ASP	-1	-0.838	-0.904	69.256	-4.396	-4.396	0.000	0.000	0.000	0.000
141	A	138	THR	0	-0.040	-0.010	64.468	-0.055	-0.055	0.000	0.000	0.000	0.000
142	A	139	GLU	-1	-0.804	-0.880	59.704	-5.300	-5.300	0.000	0.000	0.000	0.000
143	A	140	SER	0	-0.044	-0.030	58.923	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	141	LYS	1	0.898	0.927	54.770	5.499	5.499	0.000	0.000	0.000	0.000
145	A	142	ILE	0	0.005	0.004	49.921	0.024	0.024	0.000	0.000	0.000	0.000
146	A	143	VAL	0	-0.004	-0.001	49.151	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	144	LYS	1	0.908	0.948	44.111	6.778	6.778	0.000	0.000	0.000	0.000
148	A	145	GLU	-1	-0.812	-0.887	44.346	-6.457	-6.457	0.000	0.000	0.000	0.000
149	A	146	PRO	0	0.021	0.001	39.380	-0.038	-0.038	0.000	0.000	0.000	0.000
150	A	147	VAL	0	-0.035	-0.018	38.252	0.119	0.119	0.000	0.000	0.000	0.000
151	A	148	GLY	0	0.037	0.021	39.602	0.104	0.104	0.000	0.000	0.000	0.000
152	A	149	VAL	0	-0.054	-0.025	36.268	-0.254	-0.254	0.000	0.000	0.000	0.000
153	A	150	VAL	0	-0.002	-0.009	32.506	0.052	0.052	0.000	0.000	0.000	0.000
154	A	151	THR	0	-0.036	-0.035	31.781	-0.251	-0.251	0.000	0.000	0.000	0.000
155	A	152	GLN	0	-0.018	-0.021	27.867	-0.223	-0.223	0.000	0.000	0.000	0.000
156	A	153	ILE	0	0.011	0.001	26.388	-0.334	-0.334	0.000	0.000	0.000	0.000
157	A	154	THR	0	0.030	0.014	21.843	0.247	0.247	0.000	0.000	0.000	0.000
158	A	155	PRO	0	0.003	0.002	22.007	-0.210	-0.210	0.000	0.000	0.000	0.000
159	A	156	TRP	0	0.037	-0.006	17.726	-0.341	-0.341	0.000	0.000	0.000	0.000
160	A	157	ASN	0	-0.063	-0.023	16.839	-0.915	-0.915	0.000	0.000	0.000	0.000
161	A	158	TYR	0	0.025	-0.010	16.680	-0.843	-0.843	0.000	0.000	0.000	0.000
162	A	159	PRO	0	0.036	0.031	15.612	0.816	0.816	0.000	0.000	0.000	0.000
163	A	160	LEU	0	0.003	-0.002	16.380	0.832	0.832	0.000	0.000	0.000	0.000
164	A	161	LEU	0	0.017	0.012	18.482	0.705	0.705	0.000	0.000	0.000	0.000
165	A	162	GLN	0	0.029	0.010	20.367	0.993	0.993	0.000	0.000	0.000	0.000
166	A	163	ALA	0	0.019	0.012	21.246	0.534	0.534	0.000	0.000	0.000	0.000
167	A	164	SER	0	-0.044	-0.041	22.236	0.621	0.621	0.000	0.000	0.000	0.000
168	A	165	TRP	0	0.005	-0.016	23.869	0.474	0.474	0.000	0.000	0.000	0.000
169	A	166	LYS	1	0.800	0.902	26.510	11.033	11.033	0.000	0.000	0.000	0.000
170	A	167	ILE	0	0.021	0.002	23.761	0.346	0.346	0.000	0.000	0.000	0.000
171	A	168	ALA	0	-0.015	0.002	27.407	0.330	0.330	0.000	0.000	0.000	0.000
172	A	169	PRO	0	0.016	0.022	29.152	0.297	0.297	0.000	0.000	0.000	0.000
173	A	170	ALA	0	0.035	0.035	31.277	0.316	0.316	0.000	0.000	0.000	0.000
174	A	171	LEU	0	-0.022	-0.008	28.666	0.234	0.234	0.000	0.000	0.000	0.000
175	A	172	ALA	0	0.002	-0.003	32.673	0.237	0.237	0.000	0.000	0.000	0.000
176	A	173	THR	0	0.005	-0.018	34.688	0.275	0.275	0.000	0.000	0.000	0.000
177	A	174	GLY	0	-0.026	-0.006	36.194	0.247	0.247	0.000	0.000	0.000	0.000
178	A	175	CYS	0	-0.060	-0.016	35.167	0.208	0.208	0.000	0.000	0.000	0.000
179	A	176	SER	0	-0.032	-0.009	34.452	-0.185	-0.185	0.000	0.000	0.000	0.000
180	A	177	LEU	0	-0.033	-0.007	27.940	0.069	0.069	0.000	0.000	0.000	0.000
181	A	178	VAL	0	-0.017	-0.013	29.801	-0.151	-0.151	0.000	0.000	0.000	0.000
182	A	179	MET	0	-0.027	0.004	23.893	-0.107	-0.107	0.000	0.000	0.000	0.000
183	A	180	LYS	1	0.796	0.893	23.636	12.623	12.623	0.000	0.000	0.000	0.000
184	A	181	PRO	0	0.018	0.028	19.755	0.258	0.258	0.000	0.000	0.000	0.000
185	A	182	SER	0	0.033	0.016	19.828	0.508	0.508	0.000	0.000	0.000	0.000
186	A	183	GLU	-1	-0.849	-0.929	19.320	-13.707	-13.707	0.000	0.000	0.000	0.000
187	A	184	ILE	0	-0.056	-0.038	16.715	-0.511	-0.511	0.000	0.000	0.000	0.000
188	A	185	THR	0	0.000	0.009	14.242	-0.774	-0.774	0.000	0.000	0.000	0.000
189	A	186	PRO	0	0.029	0.014	14.527	0.754	0.754	0.000	0.000	0.000	0.000
190	A	187	LEU	0	0.004	0.008	9.999	0.479	0.479	0.000	0.000	0.000	0.000
191	A	188	THR	0	-0.017	-0.047	12.371	0.661	0.661	0.000	0.000	0.000	0.000
192	A	189	THR	0	0.004	0.001	14.626	1.120	1.120	0.000	0.000	0.000	0.000
193	A	190	ILE	0	-0.009	-0.007	16.026	0.844	0.844	0.000	0.000	0.000	0.000
194	A	191	ARG	1	0.871	0.929	14.112	18.040	18.040	0.000	0.000	0.000	0.000
195	A	192	VAL	0	0.013	0.001	16.684	0.563	0.563	0.000	0.000	0.000	0.000
196	A	193	PHE	0	0.027	0.003	19.557	0.732	0.732	0.000	0.000	0.000	0.000
197	A	194	GLU	-1	-0.765	-0.849	17.283	-17.064	-17.064	0.000	0.000	0.000	0.000
198	A	195	LEU	0	-0.039	-0.012	17.553	0.511	0.511	0.000	0.000	0.000	0.000
199	A	196	MET	0	-0.026	-0.011	21.536	0.753	0.753	0.000	0.000	0.000	0.000
200	A	197	GLU	-1	-0.825	-0.882	24.270	-11.545	-11.545	0.000	0.000	0.000	0.000
201	A	198	GLU	-1	-0.923	-0.966	21.211	-13.538	-13.538	0.000	0.000	0.000	0.000
202	A	199	VAL	0	-0.072	-0.025	25.517	0.412	0.412	0.000	0.000	0.000	0.000
203	A	200	GLY	0	0.005	0.017	27.844	0.471	0.471	0.000	0.000	0.000	0.000
204	A	201	PHE	0	-0.001	-0.010	27.738	0.297	0.297	0.000	0.000	0.000	0.000
205	A	202	PRO	0	0.026	0.020	32.049	-0.102	-0.102	0.000	0.000	0.000	0.000
206	A	203	LYS	1	0.852	0.938	33.837	8.993	8.993	0.000	0.000	0.000	0.000
207	A	204	GLY	0	0.054	0.019	33.189	0.244	0.244	0.000	0.000	0.000	0.000
208	A	205	THR	0	-0.031	-0.014	32.761	0.075	0.075	0.000	0.000	0.000	0.000
209	A	206	ILE	0	0.007	0.009	26.680	0.011	0.011	0.000	0.000	0.000	0.000
210	A	207	ASN	0	-0.041	-0.030	28.392	-0.036	-0.036	0.000	0.000	0.000	0.000
211	A	208	LEU	0	-0.026	0.005	20.756	-0.060	-0.060	0.000	0.000	0.000	0.000
212	A	209	ILE	0	0.012	-0.002	25.367	-0.053	-0.053	0.000	0.000	0.000	0.000
213	A	210	LEU	0	0.004	-0.006	19.318	-0.402	-0.402	0.000	0.000	0.000	0.000
214	A	211	GLY	0	0.069	0.030	22.867	0.186	0.186	0.000	0.000	0.000	0.000
215	A	212	ALA	0	0.027	0.010	24.277	-0.042	-0.042	0.000	0.000	0.000	0.000
216	A	213	GLY	0	-0.005	-0.008	25.403	0.415	0.415	0.000	0.000	0.000	0.000
217	A	214	SER	0	-0.047	-0.033	27.566	0.275	0.275	0.000	0.000	0.000	0.000
218	A	215	GLU	-1	-0.890	-0.921	28.511	-9.788	-9.788	0.000	0.000	0.000	0.000
219	A	216	VAL	0	0.034	-0.002	27.794	0.366	0.366	0.000	0.000	0.000	0.000
220	A	217	GLY	0	0.020	0.021	30.603	0.187	0.187	0.000	0.000	0.000	0.000
221	A	218	ASP	-1	-0.849	-0.905	31.461	-8.697	-8.697	0.000	0.000	0.000	0.000
222	A	219	VAL	0	-0.023	-0.005	33.872	0.286	0.286	0.000	0.000	0.000	0.000
223	A	220	MET	0	-0.034	-0.027	28.558	0.074	0.074	0.000	0.000	0.000	0.000
224	A	221	SER	0	0.004	0.006	33.569	0.141	0.141	0.000	0.000	0.000	0.000
225	A	222	GLY	0	0.046	0.028	35.859	0.192	0.192	0.000	0.000	0.000	0.000
226	A	223	HIS	0	-0.017	-0.012	37.907	0.286	0.286	0.000	0.000	0.000	0.000
227	A	224	LYS	1	0.934	0.954	39.584	6.792	6.792	0.000	0.000	0.000	0.000
228	A	225	GLU	-1	-0.913	-0.945	40.425	-7.080	-7.080	0.000	0.000	0.000	0.000
229	A	226	VAL	0	-0.013	0.007	36.255	-0.093	-0.093	0.000	0.000	0.000	0.000
230	A	227	ASP	-1	-0.767	-0.849	38.986	-7.392	-7.392	0.000	0.000	0.000	0.000
231	A	228	LEU	0	-0.034	-0.023	35.505	0.138	0.138	0.000	0.000	0.000	0.000
232	A	229	VAL	0	-0.020	0.005	33.378	-0.216	-0.216	0.000	0.000	0.000	0.000
233	A	230	SER	0	0.012	0.014	31.027	0.048	0.048	0.000	0.000	0.000	0.000
234	A	231	PHE	0	-0.002	-0.017	28.598	-0.371	-0.371	0.000	0.000	0.000	0.000
235	A	232	THR	0	0.020	0.022	25.932	0.304	0.304	0.000	0.000	0.000	0.000
236	A	233	GLY	0	0.018	0.004	26.502	-0.459	-0.459	0.000	0.000	0.000	0.000
237	A	234	GLY	0	0.024	0.016	27.436	0.273	0.273	0.000	0.000	0.000	0.000
238	A	235	ILE	0	0.055	0.012	29.606	0.173	0.173	0.000	0.000	0.000	0.000
239	A	236	GLU	-1	-0.837	-0.907	33.330	-8.255	-8.255	0.000	0.000	0.000	0.000
240	A	237	THR	0	-0.001	0.000	29.726	0.129	0.129	0.000	0.000	0.000	0.000
241	A	238	GLY	0	0.077	0.049	32.700	0.109	0.109	0.000	0.000	0.000	0.000
242	A	239	LYS	1	0.799	0.880	34.314	8.486	8.486	0.000	0.000	0.000	0.000
243	A	240	HIS	0	-0.104	-0.061	34.704	0.366	0.366	0.000	0.000	0.000	0.000
244	A	241	ILE	0	0.053	0.022	31.582	0.178	0.178	0.000	0.000	0.000	0.000
245	A	242	MET	0	-0.011	0.006	36.209	0.149	0.149	0.000	0.000	0.000	0.000
246	A	243	LYS	1	0.872	0.927	39.310	7.684	7.684	0.000	0.000	0.000	0.000
247	A	244	ASN	0	-0.029	-0.011	37.113	0.387	0.387	0.000	0.000	0.000	0.000
248	A	245	ALA	0	0.067	0.035	38.683	0.119	0.119	0.000	0.000	0.000	0.000
249	A	246	ALA	0	-0.033	-0.018	40.568	0.172	0.172	0.000	0.000	0.000	0.000
250	A	247	ASN	0	-0.080	-0.035	42.085	0.332	0.332	0.000	0.000	0.000	0.000
251	A	248	ASN	0	-0.071	-0.042	42.740	0.295	0.295	0.000	0.000	0.000	0.000
252	A	249	VAL	0	-0.074	-0.030	45.198	0.068	0.068	0.000	0.000	0.000	0.000
253	A	250	THR	0	0.016	0.027	39.040	0.082	0.082	0.000	0.000	0.000	0.000
254	A	251	ASN	0	-0.050	-0.023	40.060	0.080	0.080	0.000	0.000	0.000	0.000
255	A	252	ILE	0	-0.025	-0.030	37.169	-0.191	-0.191	0.000	0.000	0.000	0.000
256	A	253	ALA	0	0.057	0.045	34.213	0.144	0.144	0.000	0.000	0.000	0.000
257	A	254	LEU	0	-0.080	-0.049	33.001	-0.262	-0.262	0.000	0.000	0.000	0.000
258	A	255	GLU	-1	-0.799	-0.902	29.419	-9.362	-9.362	0.000	0.000	0.000	0.000
259	A	256	LEU	0	-0.059	-0.039	29.866	-0.258	-0.258	0.000	0.000	0.000	0.000
260	A	257	GLY	0	0.057	0.030	29.584	-0.181	-0.181	0.000	0.000	0.000	0.000
261	A	258	GLY	0	-0.001	-0.005	30.043	0.385	0.385	0.000	0.000	0.000	0.000
262	A	259	LYS	1	0.773	0.909	30.673	9.125	9.125	0.000	0.000	0.000	0.000
263	A	260	ASN	0	-0.022	-0.028	29.104	0.529	0.529	0.000	0.000	0.000	0.000
264	A	261	PRO	0	-0.023	0.007	32.306	-0.114	-0.114	0.000	0.000	0.000	0.000
265	A	262	ASN	0	0.023	0.001	30.428	0.115	0.115	0.000	0.000	0.000	0.000
266	A	263	ILE	0	-0.001	0.004	33.732	0.095	0.095	0.000	0.000	0.000	0.000
267	A	264	ILE	0	-0.009	0.000	32.985	-0.039	-0.039	0.000	0.000	0.000	0.000
268	A	265	PHE	0	0.027	-0.008	37.435	0.155	0.155	0.000	0.000	0.000	0.000
269	A	266	ASP	-1	-0.817	-0.893	39.790	-6.767	-6.767	0.000	0.000	0.000	0.000
270	A	267	ASP	-1	-0.827	-0.864	41.470	-6.885	-6.885	0.000	0.000	0.000	0.000
271	A	268	ALA	0	0.016	0.008	36.744	-0.026	-0.026	0.000	0.000	0.000	0.000
272	A	269	ASP	-1	-0.907	-0.955	34.505	-7.946	-7.946	0.000	0.000	0.000	0.000
273	A	270	PHE	0	0.048	0.008	34.158	-0.134	-0.134	0.000	0.000	0.000	0.000
274	A	271	GLU	-1	-0.867	-0.948	30.980	-8.896	-8.896	0.000	0.000	0.000	0.000
275	A	272	LEU	0	-0.018	0.005	29.415	-0.285	-0.285	0.000	0.000	0.000	0.000
276	A	273	ALA	0	0.028	0.009	29.957	-0.241	-0.241	0.000	0.000	0.000	0.000
277	A	274	VAL	0	-0.008	-0.011	28.396	-0.174	-0.174	0.000	0.000	0.000	0.000
278	A	275	ASP	-1	-0.921	-0.958	24.926	-11.180	-11.180	0.000	0.000	0.000	0.000
279	A	276	GLN	0	0.063	0.023	25.617	-0.635	-0.635	0.000	0.000	0.000	0.000
280	A	277	ALA	0	-0.031	-0.003	27.185	-0.122	-0.122	0.000	0.000	0.000	0.000
281	A	278	LEU	0	-0.058	-0.024	23.302	-0.222	-0.222	0.000	0.000	0.000	0.000
282	A	279	ASN	0	-0.032	-0.029	22.113	-0.754	-0.754	0.000	0.000	0.000	0.000
283	A	280	GLY	0	0.019	0.001	22.765	-0.365	-0.365	0.000	0.000	0.000	0.000
284	A	281	GLY	0	-0.023	-0.007	25.062	0.022	0.022	0.000	0.000	0.000	0.000
285	A	282	TYR	0	-0.059	-0.065	20.396	-0.148	-0.148	0.000	0.000	0.000	0.000
286	A	283	PHE	0	0.061	0.036	18.378	-0.756	-0.756	0.000	0.000	0.000	0.000
287	A	284	HIS	0	-0.023	-0.008	15.139	0.358	0.358	0.000	0.000	0.000	0.000
288	A	285	ALA	0	0.012	0.011	17.078	0.114	0.114	0.000	0.000	0.000	0.000
289	A	286	GLY	0	0.033	0.003	18.766	0.328	0.328	0.000	0.000	0.000	0.000
290	A	287	GLN	0	-0.069	-0.012	16.694	0.579	0.579	0.000	0.000	0.000	0.000
291	A	288	VAL	0	0.015	0.008	20.488	-0.340	-0.340	0.000	0.000	0.000	0.000
292	A	289	CYS	0	0.013	0.019	22.967	0.291	0.291	0.000	0.000	0.000	0.000
293	A	290	SER	0	0.064	0.022	25.253	0.330	0.330	0.000	0.000	0.000	0.000
294	A	291	ALA	0	0.026	0.019	24.575	0.190	0.190	0.000	0.000	0.000	0.000
295	A	292	GLY	0	-0.006	0.006	26.267	0.382	0.382	0.000	0.000	0.000	0.000
296	A	293	SER	0	-0.029	-0.026	28.364	0.184	0.184	0.000	0.000	0.000	0.000
297	A	294	ARG	1	0.763	0.849	29.652	8.045	8.045	0.000	0.000	0.000	0.000
298	A	295	ILE	0	0.022	0.005	29.814	0.111	0.111	0.000	0.000	0.000	0.000
299	A	296	LEU	0	-0.014	0.010	33.998	0.182	0.182	0.000	0.000	0.000	0.000
300	A	297	VAL	0	0.021	-0.004	36.659	0.000	0.000	0.000	0.000	0.000	0.000
301	A	298	GLN	0	0.023	0.018	38.631	0.038	0.038	0.000	0.000	0.000	0.000
302	A	299	ASN	0	-0.006	-0.047	41.778	-0.220	-0.220	0.000	0.000	0.000	0.000
303	A	300	SER	0	-0.063	-0.055	43.732	-0.070	-0.070	0.000	0.000	0.000	0.000
304	A	301	ILE	0	-0.059	-0.027	38.045	0.016	0.016	0.000	0.000	0.000	0.000
305	A	302	LYS	1	0.910	0.968	39.031	7.391	7.391	0.000	0.000	0.000	0.000
306	A	303	ASP	-1	-0.867	-0.933	37.970	-7.331	-7.331	0.000	0.000	0.000	0.000
307	A	304	LYS	1	0.821	0.928	36.887	7.522	7.522	0.000	0.000	0.000	0.000
308	A	305	PHE	0	0.033	0.001	31.553	-0.189	-0.189	0.000	0.000	0.000	0.000
309	A	306	GLU	-1	-0.816	-0.912	33.346	-8.230	-8.230	0.000	0.000	0.000	0.000
310	A	307	GLN	0	-0.064	-0.038	32.725	-0.165	-0.165	0.000	0.000	0.000	0.000
311	A	308	ALA	0	-0.012	-0.010	31.861	-0.245	-0.245	0.000	0.000	0.000	0.000
312	A	309	LEU	0	0.012	0.014	27.621	-0.312	-0.312	0.000	0.000	0.000	0.000
313	A	310	ILE	0	0.028	0.006	27.847	-0.434	-0.434	0.000	0.000	0.000	0.000
314	A	311	ASP	-1	-0.848	-0.919	27.780	-9.494	-9.494	0.000	0.000	0.000	0.000
315	A	312	ARG	1	0.873	0.938	23.541	10.510	10.510	0.000	0.000	0.000	0.000
316	A	313	VAL	0	0.059	0.027	23.722	-0.454	-0.454	0.000	0.000	0.000	0.000
317	A	314	LYS	1	0.813	0.901	22.840	9.227	9.227	0.000	0.000	0.000	0.000
318	A	315	LYS	1	0.829	0.916	21.724	10.550	10.550	0.000	0.000	0.000	0.000
319	A	316	ILE	0	0.019	0.042	17.774	-0.332	-0.332	0.000	0.000	0.000	0.000
320	A	317	LYS	1	0.899	0.957	11.812	17.779	17.779	0.000	0.000	0.000	0.000
321	A	318	LEU	0	0.007	0.006	14.112	-0.743	-0.743	0.000	0.000	0.000	0.000
322	A	319	GLY	0	0.031	0.006	10.167	0.231	0.231	0.000	0.000	0.000	0.000
324	A	321	GLY	0	0.080	0.059	7.231	0.833	0.833	0.000	0.000	0.000	0.000
327	A	324	ALA	0	-0.010	-0.021	5.816	1.881	1.881	0.000	0.000	0.000	0.000
328	A	325	ASP	-1	-0.935	-0.964	8.836	-17.290	-17.290	0.000	0.000	0.000	0.000
329	A	326	THR	0	-0.121	-0.067	8.508	1.591	1.591	0.000	0.000	0.000	0.000
330	A	327	GLU	-1	-0.858	-0.916	11.150	-14.260	-14.260	0.000	0.000	0.000	0.000
331	A	328	MET	0	-0.037	-0.011	14.010	0.920	0.920	0.000	0.000	0.000	0.000
332	A	329	GLY	0	0.045	0.025	12.270	-0.697	-0.697	0.000	0.000	0.000	0.000
333	A	330	PRO	0	-0.094	-0.038	11.232	1.274	1.274	0.000	0.000	0.000	0.000
334	A	331	VAL	0	-0.008	-0.013	14.484	0.418	0.418	0.000	0.000	0.000	0.000
335	A	332	ILE	0	0.020	0.000	14.208	-0.845	-0.845	0.000	0.000	0.000	0.000
336	A	333	SER	0	0.058	0.011	15.253	-0.717	-0.717	0.000	0.000	0.000	0.000
337	A	334	THR	0	0.008	-0.004	17.406	0.500	0.500	0.000	0.000	0.000	0.000
338	A	335	GLU	-1	-0.961	-0.969	19.404	-12.516	-12.516	0.000	0.000	0.000	0.000
339	A	336	HIS	0	-0.004	-0.007	20.194	0.822	0.822	0.000	0.000	0.000	0.000
340	A	337	ARG	1	0.866	0.934	17.027	17.049	17.049	0.000	0.000	0.000	0.000
341	A	338	ASN	0	-0.001	-0.010	21.435	0.279	0.279	0.000	0.000	0.000	0.000
342	A	339	LYS	1	0.922	0.985	24.548	11.578	11.578	0.000	0.000	0.000	0.000
343	A	340	ILE	0	0.013	0.015	21.946	0.541	0.541	0.000	0.000	0.000	0.000
344	A	341	GLU	-1	-0.772	-0.860	23.097	-12.713	-12.713	0.000	0.000	0.000	0.000
345	A	342	SER	0	-0.051	-0.031	26.871	0.500	0.500	0.000	0.000	0.000	0.000
346	A	343	TYR	0	-0.017	-0.051	29.170	0.304	0.304	0.000	0.000	0.000	0.000
347	A	344	MET	0	-0.026	0.006	28.202	0.323	0.323	0.000	0.000	0.000	0.000
348	A	345	ASP	-1	-0.873	-0.928	31.216	-9.313	-9.313	0.000	0.000	0.000	0.000
349	A	346	VAL	0	-0.066	-0.029	33.645	0.338	0.338	0.000	0.000	0.000	0.000
350	A	347	ALA	0	0.030	0.016	33.900	0.270	0.270	0.000	0.000	0.000	0.000
351	A	348	LYS	1	0.854	0.917	32.754	9.521	9.521	0.000	0.000	0.000	0.000
352	A	349	ALA	0	-0.066	-0.025	36.945	0.238	0.238	0.000	0.000	0.000	0.000
353	A	350	GLU	-1	-0.800	-0.902	37.743	-7.967	-7.967	0.000	0.000	0.000	0.000
354	A	351	GLY	0	-0.014	-0.004	40.209	0.164	0.164	0.000	0.000	0.000	0.000
355	A	352	ALA	0	0.000	0.014	36.673	0.070	0.070	0.000	0.000	0.000	0.000
356	A	353	THR	0	-0.086	-0.046	36.426	-0.035	-0.035	0.000	0.000	0.000	0.000
357	A	354	ILE	0	0.021	0.000	29.805	-0.085	-0.085	0.000	0.000	0.000	0.000
358	A	355	ALA	0	-0.018	0.000	32.116	0.081	0.081	0.000	0.000	0.000	0.000
359	A	356	VAL	0	-0.026	-0.030	26.061	0.008	0.008	0.000	0.000	0.000	0.000
360	A	357	GLY	0	0.036	0.032	24.991	-0.035	-0.035	0.000	0.000	0.000	0.000
361	A	358	GLY	0	0.001	-0.023	25.906	0.281	0.281	0.000	0.000	0.000	0.000
362	A	359	LYS	1	0.805	0.886	24.150	12.019	12.019	0.000	0.000	0.000	0.000
363	A	360	ARG	1	0.843	0.882	20.206	13.420	13.420	0.000	0.000	0.000	0.000
364	A	361	PRO	0	-0.027	0.004	17.337	0.525	0.525	0.000	0.000	0.000	0.000
365	A	362	ASP	-1	-0.907	-0.964	19.314	-13.436	-13.436	0.000	0.000	0.000	0.000
366	A	363	ARG	1	0.774	0.873	12.440	18.043	18.043	0.000	0.000	0.000	0.000
367	A	364	ASP	-1	-0.853	-0.921	15.397	-18.375	-18.375	0.000	0.000	0.000	0.000
368	A	365	ASP	-1	-0.831	-0.917	10.484	-20.661	-20.661	0.000	0.000	0.000	0.000
369	A	366	LEU	0	-0.019	-0.013	11.088	-1.332	-1.332	0.000	0.000	0.000	0.000
370	A	367	LYS	1	0.789	0.907	13.618	18.083	18.083	0.000	0.000	0.000	0.000
371	A	368	ASP	-1	-0.883	-0.944	11.662	-21.281	-21.281	0.000	0.000	0.000	0.000
372	A	369	GLY	0	0.052	0.048	11.990	-1.121	-1.121	0.000	0.000	0.000	0.000
373	A	370	LEU	0	-0.084	-0.033	12.727	1.965	1.965	0.000	0.000	0.000	0.000
374	A	371	PHE	0	-0.006	0.006	10.591	0.793	0.793	0.000	0.000	0.000	0.000
375	A	372	PHE	0	0.002	-0.012	16.459	0.639	0.639	0.000	0.000	0.000	0.000
376	A	373	GLU	-1	-0.825	-0.885	19.321	-12.697	-12.697	0.000	0.000	0.000	0.000
377	A	374	PRO	0	0.031	0.027	19.699	0.322	0.322	0.000	0.000	0.000	0.000
378	A	375	THR	0	-0.026	-0.025	22.489	0.392	0.392	0.000	0.000	0.000	0.000
379	A	376	VAL	0	0.001	0.019	26.192	0.058	0.058	0.000	0.000	0.000	0.000
380	A	377	ILE	0	-0.027	-0.010	29.588	0.108	0.108	0.000	0.000	0.000	0.000
381	A	378	THR	0	0.073	0.025	32.793	0.027	0.027	0.000	0.000	0.000	0.000
382	A	379	ASN	0	-0.073	-0.043	36.220	0.131	0.131	0.000	0.000	0.000	0.000
383	A	380	CYS	0	0.035	0.012	37.083	-0.026	-0.026	0.000	0.000	0.000	0.000
384	A	381	ASP	-1	-0.794	-0.887	39.583	-7.078	-7.078	0.000	0.000	0.000	0.000
385	A	382	THR	0	0.037	-0.023	40.815	-0.213	-0.213	0.000	0.000	0.000	0.000
386	A	383	SER	0	-0.123	-0.067	41.958	-0.038	-0.038	0.000	0.000	0.000	0.000
387	A	384	MET	0	-0.068	0.025	39.168	-0.127	-0.127	0.000	0.000	0.000	0.000
388	A	385	ARG	1	0.847	0.867	35.269	8.452	8.452	0.000	0.000	0.000	0.000
389	A	386	ILE	0	-0.056	-0.030	31.382	-0.207	-0.207	0.000	0.000	0.000	0.000
390	A	387	VAL	0	-0.018	0.005	34.052	-0.254	-0.254	0.000	0.000	0.000	0.000
391	A	388	GLN	0	-0.027	-0.037	35.896	-0.233	-0.233	0.000	0.000	0.000	0.000
392	A	389	GLU	-1	-0.820	-0.852	33.877	-8.844	-8.844	0.000	0.000	0.000	0.000
393	A	390	GLU	-1	-0.858	-0.929	28.561	-10.702	-10.702	0.000	0.000	0.000	0.000
394	A	391	VAL	0	-0.027	-0.020	26.634	-0.170	-0.170	0.000	0.000	0.000	0.000
395	A	392	PHE	0	-0.013	-0.012	22.025	-0.403	-0.403	0.000	0.000	0.000	0.000
396	A	393	GLY	0	0.092	0.051	22.609	-0.607	-0.607	0.000	0.000	0.000	0.000
397	A	394	PRO	0	-0.003	0.033	20.630	0.486	0.486	0.000	0.000	0.000	0.000
398	A	395	VAL	0	-0.008	-0.030	22.914	0.205	0.205	0.000	0.000	0.000	0.000
399	A	396	VAL	0	0.002	0.015	26.689	0.095	0.095	0.000	0.000	0.000	0.000
400	A	397	THR	0	-0.015	-0.006	29.415	0.052	0.052	0.000	0.000	0.000	0.000
401	A	398	VAL	0	-0.035	-0.018	33.032	0.017	0.017	0.000	0.000	0.000	0.000
402	A	399	GLU	-1	-0.775	-0.866	35.339	-7.747	-7.747	0.000	0.000	0.000	0.000
403	A	400	GLY	0	0.005	0.001	38.957	-0.049	-0.049	0.000	0.000	0.000	0.000
404	A	401	PHE	0	-0.028	-0.007	40.104	0.073	0.073	0.000	0.000	0.000	0.000
405	A	402	GLU	-1	-0.876	-0.918	44.152	-6.300	-6.300	0.000	0.000	0.000	0.000
406	A	403	THR	0	-0.042	-0.030	47.264	0.036	0.036	0.000	0.000	0.000	0.000
407	A	404	GLU	-1	-0.760	-0.856	45.810	-6.413	-6.413	0.000	0.000	0.000	0.000
408	A	405	GLN	0	-0.014	-0.024	46.025	-0.138	-0.138	0.000	0.000	0.000	0.000
409	A	406	GLU	-1	-0.823	-0.905	45.701	-6.522	-6.522	0.000	0.000	0.000	0.000
410	A	407	ALA	0	0.052	0.036	41.908	-0.114	-0.114	0.000	0.000	0.000	0.000
411	A	408	ILE	0	-0.026	-0.022	42.230	-0.119	-0.119	0.000	0.000	0.000	0.000
412	A	409	GLN	0	-0.056	-0.024	43.846	-0.085	-0.085	0.000	0.000	0.000	0.000
413	A	410	LEU	0	0.041	0.010	41.282	-0.065	-0.065	0.000	0.000	0.000	0.000
414	A	411	ALA	0	-0.008	-0.001	39.035	-0.161	-0.161	0.000	0.000	0.000	0.000
415	A	412	ASN	0	-0.078	-0.045	39.293	-0.226	-0.226	0.000	0.000	0.000	0.000
416	A	413	ASP	-1	-0.893	-0.905	41.952	-7.064	-7.064	0.000	0.000	0.000	0.000
417	A	414	SER	0	0.080	0.054	38.270	-0.213	-0.213	0.000	0.000	0.000	0.000
418	A	415	ILE	0	-0.016	-0.007	36.837	0.175	0.175	0.000	0.000	0.000	0.000
419	A	416	TYR	0	0.006	0.003	33.037	0.066	0.066	0.000	0.000	0.000	0.000
420	A	417	GLY	0	0.038	-0.002	35.953	0.257	0.257	0.000	0.000	0.000	0.000
421	A	418	LEU	0	-0.015	0.012	29.460	0.140	0.140	0.000	0.000	0.000	0.000
422	A	419	ALA	0	0.001	0.008	30.589	0.097	0.097	0.000	0.000	0.000	0.000
423	A	420	GLY	0	0.072	0.018	32.653	0.049	0.049	0.000	0.000	0.000	0.000
424	A	421	ALA	0	-0.042	0.006	31.918	-0.006	-0.006	0.000	0.000	0.000	0.000
425	A	422	VAL	0	-0.014	-0.007	34.030	0.164	0.164	0.000	0.000	0.000	0.000
426	A	423	PHE	0	0.025	0.023	30.736	0.034	0.034	0.000	0.000	0.000	0.000
427	A	424	SER	0	-0.044	-0.080	36.627	0.199	0.199	0.000	0.000	0.000	0.000
428	A	425	LYS	1	0.852	0.934	38.176	7.357	7.357	0.000	0.000	0.000	0.000
429	A	426	ASP	-1	-0.877	-0.917	41.436	-6.263	-6.263	0.000	0.000	0.000	0.000
430	A	427	ILE	0	0.037	0.001	39.982	-0.056	-0.056	0.000	0.000	0.000	0.000
431	A	428	GLY	0	0.001	0.006	43.139	-0.014	-0.014	0.000	0.000	0.000	0.000
432	A	429	LYS	1	0.803	0.895	43.722	6.672	6.672	0.000	0.000	0.000	0.000
433	A	430	ALA	0	0.025	0.014	40.063	-0.030	-0.030	0.000	0.000	0.000	0.000
434	A	431	GLN	0	0.028	0.011	41.329	-0.055	-0.055	0.000	0.000	0.000	0.000
435	A	432	ARG	1	0.723	0.834	43.731	6.256	6.256	0.000	0.000	0.000	0.000
436	A	433	VAL	0	0.002	-0.009	41.057	0.043	0.043	0.000	0.000	0.000	0.000
437	A	434	ALA	0	0.045	0.027	40.278	-0.016	-0.016	0.000	0.000	0.000	0.000
438	A	435	ASN	0	-0.008	-0.003	41.475	-0.089	-0.089	0.000	0.000	0.000	0.000
439	A	436	LYS	1	0.838	0.919	44.081	6.383	6.383	0.000	0.000	0.000	0.000
440	A	437	LEU	0	0.025	0.033	38.499	0.050	0.050	0.000	0.000	0.000	0.000
441	A	438	LYS	1	0.894	0.946	41.211	6.733	6.733	0.000	0.000	0.000	0.000
442	A	439	LEU	0	-0.017	-0.005	35.652	-0.088	-0.088	0.000	0.000	0.000	0.000
443	A	440	GLY	0	0.030	0.026	35.296	0.170	0.170	0.000	0.000	0.000	0.000
444	A	441	THR	0	-0.042	-0.024	31.611	-0.073	-0.073	0.000	0.000	0.000	0.000
445	A	442	VAL	0	-0.021	-0.010	34.545	-0.029	-0.029	0.000	0.000	0.000	0.000
446	A	443	TRP	0	-0.015	0.001	28.319	0.059	0.059	0.000	0.000	0.000	0.000
447	A	444	ILE	0	-0.026	-0.032	33.930	0.161	0.161	0.000	0.000	0.000	0.000
448	A	445	ASN	0	-0.096	-0.068	34.219	-0.059	-0.059	0.000	0.000	0.000	0.000
449	A	446	ASP	-1	-0.827	-0.916	28.430	-9.913	-9.913	0.000	0.000	0.000	0.000
450	A	447	PHE	0	-0.051	-0.042	26.271	0.291	0.291	0.000	0.000	0.000	0.000
451	A	448	PHE	0	0.034	0.018	22.674	-0.284	-0.284	0.000	0.000	0.000	0.000
452	A	449	PRO	0	-0.050	-0.003	26.051	-0.132	-0.132	0.000	0.000	0.000	0.000
453	A	450	LEU	0	0.023	0.027	24.772	0.373	0.373	0.000	0.000	0.000	0.000
454	A	451	PHE	0	0.021	0.001	26.220	-0.252	-0.252	0.000	0.000	0.000	0.000
455	A	452	ALA	0	0.053	0.024	27.597	0.260	0.260	0.000	0.000	0.000	0.000
456	A	453	GLN	0	0.004	-0.007	29.254	0.088	0.088	0.000	0.000	0.000	0.000
457	A	454	ALA	0	-0.041	-0.010	31.886	0.324	0.324	0.000	0.000	0.000	0.000
458	A	455	PRO	0	-0.033	-0.002	32.299	-0.245	-0.245	0.000	0.000	0.000	0.000
459	A	456	TRP	0	0.004	-0.010	28.773	-0.054	-0.054	0.000	0.000	0.000	0.000
460	A	457	GLY	0	0.106	0.047	32.398	0.049	0.049	0.000	0.000	0.000	0.000
461	A	458	GLY	0	-0.049	-0.024	33.544	0.173	0.173	0.000	0.000	0.000	0.000
462	A	459	TYR	0	-0.013	0.006	35.479	0.356	0.356	0.000	0.000	0.000	0.000
463	A	460	LYS	1	0.757	0.864	38.028	7.445	7.445	0.000	0.000	0.000	0.000
464	A	461	GLN	0	-0.008	-0.013	38.187	-0.136	-0.136	0.000	0.000	0.000	0.000
465	A	462	SER	0	0.001	-0.015	33.703	-0.097	-0.097	0.000	0.000	0.000	0.000
466	A	463	GLY	0	-0.022	-0.008	33.740	-0.300	-0.300	0.000	0.000	0.000	0.000
467	A	464	ILE	0	-0.056	-0.020	35.703	0.294	0.294	0.000	0.000	0.000	0.000
468	A	465	GLY	0	0.091	0.062	36.437	-0.181	-0.181	0.000	0.000	0.000	0.000
469	A	466	ARG	1	0.755	0.875	34.808	8.127	8.127	0.000	0.000	0.000	0.000
470	A	467	GLU	-1	-0.769	-0.880	28.909	-10.355	-10.355	0.000	0.000	0.000	0.000
471	A	468	LEU	0	0.002	0.000	27.212	0.080	0.080	0.000	0.000	0.000	0.000
472	A	469	GLY	0	0.045	0.035	31.499	0.270	0.270	0.000	0.000	0.000	0.000
473	A	470	LYS	1	0.892	0.931	34.500	7.317	7.317	0.000	0.000	0.000	0.000
474	A	471	GLU	-1	-0.813	-0.919	37.476	-7.713	-7.713	0.000	0.000	0.000	0.000
475	A	472	GLY	0	0.031	0.029	34.006	0.009	0.009	0.000	0.000	0.000	0.000
476	A	473	LEU	0	-0.061	-0.051	34.703	-0.193	-0.193	0.000	0.000	0.000	0.000
477	A	474	GLU	-1	-0.981	-0.999	36.383	-7.246	-7.246	0.000	0.000	0.000	0.000
478	A	475	GLU	-1	-0.819	-0.889	35.633	-7.980	-7.980	0.000	0.000	0.000	0.000
479	A	476	TYR	0	-0.026	-0.030	31.484	-0.070	-0.070	0.000	0.000	0.000	0.000
480	A	477	LEU	0	-0.028	-0.014	37.619	0.063	0.063	0.000	0.000	0.000	0.000
481	A	478	VAL	0	0.019	0.024	41.286	0.083	0.083	0.000	0.000	0.000	0.000
482	A	479	SER	0	-0.009	-0.011	44.641	0.041	0.041	0.000	0.000	0.000	0.000
483	A	480	LYS	1	0.800	0.883	47.846	6.358	6.358	0.000	0.000	0.000	0.000
484	A	481	HIS	0	0.003	0.018	51.019	0.068	0.068	0.000	0.000	0.000	0.000
485	A	482	ILE	0	-0.033	-0.017	53.290	0.033	0.033	0.000	0.000	0.000	0.000
486	A	483	LEU	0	0.006	0.002	56.773	0.026	0.026	0.000	0.000	0.000	0.000
487	A	484	THR	0	-0.018	-0.001	60.493	0.026	0.026	0.000	0.000	0.000	0.000
488	A	485	ASN	0	-0.003	-0.015	62.679	0.058	0.058	0.000	0.000	0.000	0.000
489	A	486	THR	0	-0.055	-0.048	65.835	0.017	0.017	0.000	0.000	0.000	0.000
490	A	487	ASN	0	-0.022	-0.009	68.144	0.076	0.076	0.000	0.000	0.000	0.000
491	A	488	PRO	0	-0.028	-0.001	69.849	0.023	0.023	0.000	0.000	0.000	0.000
492	A	489	GLN	0	-0.006	-0.015	71.593	0.103	0.103	0.000	0.000	0.000	0.000
493	A	490	LEU	0	-0.043	-0.023	73.892	-0.035	-0.035	0.000	0.000	0.000	0.000
494	A	491	VAL	0	0.038	0.008	72.882	0.044	0.044	0.000	0.000	0.000	0.000
495	A	492	ASN	0	-0.058	-0.041	76.173	0.051	0.051	0.000	0.000	0.000	0.000
496	A	493	TRP	0	0.042	0.033	76.480	0.040	0.040	0.000	0.000	0.000	0.000
497	A	494	PHE	0	-0.025	-0.010	74.344	0.018	0.018	0.000	0.000	0.000	0.000
498	A	495	SER	0	-0.027	-0.020	79.757	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	496	LYS	0	0.006	0.027	80.875	0.156	0.156	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:PHE)