FMO DATABASE

FMODB ID: LVM39

Calculation Name: 1IIC-A-Xray547

Preferred Name: Glycylpeptide N-tetradecanoyltransferase

Target Type: SINGLE PROTEIN

Ligand Name: tetradecanoyl-coa

Ligand 3-letter code: MYA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1IIC

Chain ID: A

ChEMBL ID: CHEMBL5484

UniProt ID: P14743

Base Structure: X-ray

Registration Date: 2025-10-05

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	422
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8155114.661949
FMO2-HF: Nuclear repulsion	7985376.422223
FMO2-HF: Total energy	-169738.239727
FMO2-MP2: Total energy	-170240.199426

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:34:ALA)

Summations of interaction energy for fragment #1(A:34:ALA)

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.
-7.893	-3.634	10.177	-7.522	-6.914	-0.069

Interaction energy analysis for fragmet #1(A:34:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.849 / q_NPA : 0.914

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	36	LYS	1	0.854	0.922	3.723	46.889	49.337	-0.027	-1.322	-1.099	-0.003
4	A	37	ASP	-1	-0.781	-0.884	2.262	-85.758	-84.897	9.778	-5.787	-4.852	-0.062
5	A	38	HIS	0	0.058	0.047	2.794	9.017	9.878	0.427	-0.410	-0.878	-0.004
177	A	210	LEU	0	-0.066	-0.036	4.848	-6.067	-5.978	-0.001	-0.003	-0.085	0.000
6	A	39	LYS	1	0.885	0.927	5.761	25.537	25.537	0.000	0.000	0.000	0.000
7	A	40	PHE	0	-0.012	-0.002	9.028	2.002	2.002	0.000	0.000	0.000	0.000
8	A	41	TRP	0	0.155	0.068	7.682	1.197	1.197	0.000	0.000	0.000	0.000
9	A	42	ARG	1	0.961	0.991	9.170	25.867	25.867	0.000	0.000	0.000	0.000
10	A	43	THR	0	-0.117	-0.074	10.760	1.772	1.772	0.000	0.000	0.000	0.000
11	A	44	GLN	0	-0.029	-0.009	13.333	1.980	1.980	0.000	0.000	0.000	0.000
12	A	45	PRO	0	0.046	0.043	14.719	-1.011	-1.011	0.000	0.000	0.000	0.000
13	A	46	VAL	0	-0.006	-0.017	11.269	0.400	0.400	0.000	0.000	0.000	0.000
14	A	47	LYS	1	0.907	0.970	13.589	21.002	21.002	0.000	0.000	0.000	0.000
15	A	48	ASP	-1	-0.835	-0.912	9.215	-35.781	-35.781	0.000	0.000	0.000	0.000
16	A	49	PHE	0	-0.006	-0.029	4.923	-1.291	-1.291	0.000	0.000	0.000	0.000
17	A	50	ASP	-1	-0.923	-0.964	8.992	-29.400	-29.400	0.000	0.000	0.000	0.000
18	A	51	GLU	-1	-0.850	-0.911	11.576	-17.718	-17.718	0.000	0.000	0.000	0.000
19	A	52	LYS	1	0.910	0.951	14.314	20.201	20.201	0.000	0.000	0.000	0.000
20	A	53	VAL	0	0.001	0.009	17.317	0.792	0.792	0.000	0.000	0.000	0.000
21	A	54	VAL	0	-0.030	-0.008	19.693	0.471	0.471	0.000	0.000	0.000	0.000
22	A	55	GLU	-1	-0.871	-0.938	23.382	-11.211	-11.211	0.000	0.000	0.000	0.000
23	A	56	GLU	-1	-0.819	-0.911	22.682	-14.538	-14.538	0.000	0.000	0.000	0.000
24	A	57	GLY	0	0.010	0.000	23.142	0.776	0.776	0.000	0.000	0.000	0.000
25	A	58	PRO	0	0.011	0.010	22.564	-0.736	-0.736	0.000	0.000	0.000	0.000
26	A	59	ILE	0	-0.109	-0.028	16.844	-0.165	-0.165	0.000	0.000	0.000	0.000
27	A	60	ASP	-1	-0.845	-0.928	20.848	-14.459	-14.459	0.000	0.000	0.000	0.000
28	A	61	LYS	1	0.904	0.955	22.509	11.362	11.362	0.000	0.000	0.000	0.000
29	A	62	PRO	0	-0.010	-0.014	26.099	-0.097	-0.097	0.000	0.000	0.000	0.000
30	A	63	LYS	1	0.848	0.929	23.200	12.966	12.966	0.000	0.000	0.000	0.000
31	A	64	THR	0	0.059	0.014	29.511	0.181	0.181	0.000	0.000	0.000	0.000
32	A	65	PRO	0	0.011	-0.003	31.115	-0.228	-0.228	0.000	0.000	0.000	0.000
33	A	66	GLU	-1	-0.937	-0.960	32.471	-8.225	-8.225	0.000	0.000	0.000	0.000
34	A	67	ASP	-1	-0.869	-0.905	30.101	-9.799	-9.799	0.000	0.000	0.000	0.000
35	A	68	ILE	0	-0.073	-0.030	26.564	-0.540	-0.540	0.000	0.000	0.000	0.000
36	A	69	SER	0	-0.053	-0.031	28.628	0.458	0.458	0.000	0.000	0.000	0.000
37	A	70	ASP	-1	-0.837	-0.918	30.168	-9.012	-9.012	0.000	0.000	0.000	0.000
38	A	71	LYS	1	0.967	0.986	31.782	9.024	9.024	0.000	0.000	0.000	0.000
39	A	72	PRO	0	0.012	0.008	28.511	-0.286	-0.286	0.000	0.000	0.000	0.000
40	A	73	LEU	0	-0.018	-0.008	22.433	0.038	0.038	0.000	0.000	0.000	0.000
41	A	74	PRO	0	-0.027	-0.002	24.616	0.176	0.176	0.000	0.000	0.000	0.000
42	A	75	LEU	0	0.000	0.002	23.301	-0.601	-0.601	0.000	0.000	0.000	0.000
43	A	76	LEU	0	-0.004	-0.003	23.971	0.204	0.204	0.000	0.000	0.000	0.000
44	A	77	SER	0	0.054	0.028	26.038	0.099	0.099	0.000	0.000	0.000	0.000
45	A	78	SER	0	0.060	0.039	28.593	0.191	0.191	0.000	0.000	0.000	0.000
46	A	79	PHE	0	-0.060	-0.033	23.279	-0.064	-0.064	0.000	0.000	0.000	0.000
47	A	80	GLU	-1	-0.850	-0.917	28.516	-8.855	-8.855	0.000	0.000	0.000	0.000
48	A	81	TRP	0	0.003	-0.020	22.369	-0.353	-0.353	0.000	0.000	0.000	0.000
49	A	82	CYS	0	-0.047	-0.002	29.017	0.331	0.331	0.000	0.000	0.000	0.000
50	A	83	SER	0	0.008	-0.016	29.716	-0.456	-0.456	0.000	0.000	0.000	0.000
51	A	84	ILE	0	-0.044	-0.016	29.686	0.343	0.343	0.000	0.000	0.000	0.000
52	A	85	ASP	-1	-0.860	-0.954	32.304	-8.069	-8.069	0.000	0.000	0.000	0.000
53	A	86	VAL	0	0.027	0.011	32.512	0.065	0.065	0.000	0.000	0.000	0.000
54	A	87	ASP	-1	-0.803	-0.887	35.218	-7.818	-7.818	0.000	0.000	0.000	0.000
55	A	88	ASN	0	-0.044	-0.018	37.638	0.141	0.141	0.000	0.000	0.000	0.000
56	A	89	LYS	1	0.869	0.921	37.432	7.567	7.567	0.000	0.000	0.000	0.000
57	A	90	LYS	1	0.894	0.927	35.797	8.269	8.269	0.000	0.000	0.000	0.000
58	A	91	GLN	0	-0.005	-0.009	34.235	-0.363	-0.363	0.000	0.000	0.000	0.000
59	A	92	LEU	0	0.048	0.027	31.916	-0.312	-0.312	0.000	0.000	0.000	0.000
60	A	93	GLU	-1	-0.842	-0.913	32.627	-8.250	-8.250	0.000	0.000	0.000	0.000
61	A	94	ASP	-1	-0.789	-0.863	31.770	-9.044	-9.044	0.000	0.000	0.000	0.000
62	A	95	VAL	0	-0.004	0.004	27.413	-0.342	-0.342	0.000	0.000	0.000	0.000
63	A	96	PHE	0	0.046	0.027	28.209	-0.314	-0.314	0.000	0.000	0.000	0.000
64	A	97	VAL	0	-0.012	0.006	29.558	-0.174	-0.174	0.000	0.000	0.000	0.000
65	A	98	LEU	0	-0.048	-0.011	24.391	-0.287	-0.287	0.000	0.000	0.000	0.000
66	A	99	LEU	0	0.015	-0.001	23.830	-0.484	-0.484	0.000	0.000	0.000	0.000
67	A	100	ASN	0	0.063	0.035	25.162	-0.667	-0.667	0.000	0.000	0.000	0.000
68	A	101	GLU	-1	-0.961	-0.978	27.043	-10.197	-10.197	0.000	0.000	0.000	0.000
69	A	102	ASN	0	-0.110	-0.088	22.101	-0.545	-0.545	0.000	0.000	0.000	0.000
70	A	103	TYR	0	0.039	0.012	20.295	-0.639	-0.639	0.000	0.000	0.000	0.000
71	A	104	VAL	0	0.069	0.061	20.549	-0.356	-0.356	0.000	0.000	0.000	0.000
72	A	105	GLU	-1	-1.001	-1.001	15.649	-16.419	-16.419	0.000	0.000	0.000	0.000
73	A	106	ASP	-1	-0.802	-0.910	18.848	-13.521	-13.521	0.000	0.000	0.000	0.000
74	A	107	ARG	1	0.809	0.915	21.636	11.273	11.273	0.000	0.000	0.000	0.000
75	A	108	ASP	-1	-0.903	-0.963	24.793	-10.911	-10.911	0.000	0.000	0.000	0.000
76	A	109	ALA	0	0.001	0.008	23.512	0.318	0.318	0.000	0.000	0.000	0.000
77	A	110	GLY	0	0.018	0.019	25.487	0.164	0.164	0.000	0.000	0.000	0.000
78	A	111	PHE	0	-0.002	-0.004	22.691	0.398	0.398	0.000	0.000	0.000	0.000
79	A	112	ARG	1	0.848	0.927	26.209	10.063	10.063	0.000	0.000	0.000	0.000
80	A	113	PHE	0	0.070	0.025	22.074	0.220	0.220	0.000	0.000	0.000	0.000
81	A	114	ASN	0	-0.054	-0.017	27.146	0.193	0.193	0.000	0.000	0.000	0.000
82	A	115	TYR	0	0.026	0.017	23.102	0.164	0.164	0.000	0.000	0.000	0.000
83	A	116	THR	0	0.013	-0.009	30.076	0.141	0.141	0.000	0.000	0.000	0.000
84	A	117	LYS	1	0.885	0.916	33.178	7.627	7.627	0.000	0.000	0.000	0.000
85	A	118	GLU	-1	-0.703	-0.810	35.636	-8.133	-8.133	0.000	0.000	0.000	0.000
86	A	119	PHE	0	0.021	0.015	27.332	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	120	PHE	0	0.034	-0.006	27.148	-0.155	-0.155	0.000	0.000	0.000	0.000
88	A	121	ASN	0	-0.029	-0.006	32.247	0.102	0.102	0.000	0.000	0.000	0.000
89	A	122	TRP	0	-0.027	-0.015	29.831	-0.055	-0.055	0.000	0.000	0.000	0.000
90	A	123	ALA	0	0.017	0.010	28.833	-0.043	-0.043	0.000	0.000	0.000	0.000
91	A	124	LEU	0	-0.060	-0.031	27.664	-0.265	-0.265	0.000	0.000	0.000	0.000
92	A	125	LYS	1	0.806	0.888	31.268	8.034	8.034	0.000	0.000	0.000	0.000
93	A	126	SER	0	0.074	0.055	31.661	0.230	0.230	0.000	0.000	0.000	0.000
94	A	127	PRO	0	0.039	0.016	34.520	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	128	GLY	0	0.016	0.003	34.735	-0.208	-0.208	0.000	0.000	0.000	0.000
96	A	129	TRP	0	-0.058	-0.008	32.531	-0.344	-0.344	0.000	0.000	0.000	0.000
97	A	130	LYS	1	0.925	0.958	31.346	9.750	9.750	0.000	0.000	0.000	0.000
98	A	131	LYS	1	0.969	0.987	31.834	7.898	7.898	0.000	0.000	0.000	0.000
99	A	132	ASP	-1	-0.900	-0.917	31.274	-9.388	-9.388	0.000	0.000	0.000	0.000
100	A	133	TRP	0	-0.035	-0.044	27.741	-0.325	-0.325	0.000	0.000	0.000	0.000
101	A	134	HIS	0	0.045	0.033	26.875	-0.713	-0.713	0.000	0.000	0.000	0.000
102	A	135	ILE	0	-0.027	0.003	24.475	0.322	0.322	0.000	0.000	0.000	0.000
103	A	136	GLY	0	0.034	0.003	25.404	-0.385	-0.385	0.000	0.000	0.000	0.000
104	A	137	VAL	0	-0.035	-0.023	23.536	0.067	0.067	0.000	0.000	0.000	0.000
105	A	138	ARG	1	0.836	0.872	26.606	9.202	9.202	0.000	0.000	0.000	0.000
106	A	139	VAL	0	-0.018	-0.010	28.462	-0.158	-0.158	0.000	0.000	0.000	0.000
107	A	140	LYS	1	0.864	0.927	30.529	9.728	9.728	0.000	0.000	0.000	0.000
108	A	141	GLU	-1	-0.867	-0.948	33.275	-8.897	-8.897	0.000	0.000	0.000	0.000
109	A	142	THR	0	-0.035	-0.026	33.075	0.117	0.117	0.000	0.000	0.000	0.000
110	A	143	GLN	0	-0.042	-0.019	33.850	0.006	0.006	0.000	0.000	0.000	0.000
111	A	144	LYS	1	0.940	0.991	28.806	10.136	10.136	0.000	0.000	0.000	0.000
112	A	145	LEU	0	-0.002	0.006	27.142	-0.200	-0.200	0.000	0.000	0.000	0.000
113	A	146	VAL	0	-0.049	-0.027	24.579	-0.100	-0.100	0.000	0.000	0.000	0.000
114	A	147	ALA	0	-0.012	-0.023	21.496	-0.615	-0.615	0.000	0.000	0.000	0.000
115	A	148	PHE	0	0.031	0.008	22.329	0.600	0.600	0.000	0.000	0.000	0.000
116	A	149	ILE	0	-0.002	-0.004	18.864	-0.883	-0.883	0.000	0.000	0.000	0.000
117	A	150	SER	0	-0.026	-0.004	22.437	0.608	0.608	0.000	0.000	0.000	0.000
118	A	151	ALA	0	0.026	0.003	23.296	-0.599	-0.599	0.000	0.000	0.000	0.000
119	A	152	ILE	0	0.021	0.025	25.431	0.478	0.478	0.000	0.000	0.000	0.000
120	A	153	PRO	0	-0.020	-0.007	27.233	-0.437	-0.437	0.000	0.000	0.000	0.000
121	A	154	VAL	0	0.033	0.024	26.444	0.155	0.155	0.000	0.000	0.000	0.000
122	A	155	THR	0	-0.001	0.005	29.324	-0.043	-0.043	0.000	0.000	0.000	0.000
123	A	156	LEU	0	-0.004	-0.001	23.306	-0.082	-0.082	0.000	0.000	0.000	0.000
124	A	157	GLY	0	0.021	0.006	27.530	0.332	0.332	0.000	0.000	0.000	0.000
125	A	158	VAL	0	-0.024	-0.019	23.069	-0.430	-0.430	0.000	0.000	0.000	0.000
126	A	159	ARG	1	0.787	0.869	21.685	13.835	13.835	0.000	0.000	0.000	0.000
127	A	160	GLY	0	0.003	0.011	27.686	0.243	0.243	0.000	0.000	0.000	0.000
128	A	161	LYS	1	0.859	0.939	27.788	11.693	11.693	0.000	0.000	0.000	0.000
129	A	162	GLN	0	0.059	0.025	29.219	-0.343	-0.343	0.000	0.000	0.000	0.000
130	A	163	VAL	0	-0.018	-0.010	25.323	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	164	PRO	0	0.008	0.034	28.305	-0.129	-0.129	0.000	0.000	0.000	0.000
132	A	165	SER	0	-0.035	-0.045	24.773	-0.477	-0.477	0.000	0.000	0.000	0.000
133	A	166	VAL	0	-0.004	-0.004	23.126	0.371	0.371	0.000	0.000	0.000	0.000
134	A	167	GLU	-1	-0.831	-0.900	22.839	-12.482	-12.482	0.000	0.000	0.000	0.000
135	A	168	ILE	0	-0.043	-0.038	18.822	0.292	0.292	0.000	0.000	0.000	0.000
136	A	169	ASN	0	0.004	-0.004	20.317	-0.884	-0.884	0.000	0.000	0.000	0.000
137	A	170	PHE	0	0.024	0.003	21.523	0.297	0.297	0.000	0.000	0.000	0.000
138	A	171	LEU	0	-0.047	-0.008	15.272	0.130	0.130	0.000	0.000	0.000	0.000
139	A	172	CYS	0	-0.002	0.008	19.124	-0.259	-0.259	0.000	0.000	0.000	0.000
140	A	173	VAL	0	-0.007	-0.006	17.806	0.317	0.317	0.000	0.000	0.000	0.000
141	A	174	HIS	0	0.058	0.031	20.270	-0.459	-0.459	0.000	0.000	0.000	0.000
142	A	175	LYS	1	0.894	0.936	20.447	12.921	12.921	0.000	0.000	0.000	0.000
143	A	176	GLN	0	0.000	0.009	20.937	-0.542	-0.542	0.000	0.000	0.000	0.000
144	A	177	LEU	0	-0.042	-0.028	20.682	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	178	ARG	1	0.862	0.937	16.402	14.966	14.966	0.000	0.000	0.000	0.000
146	A	179	SER	0	0.000	-0.018	13.986	0.134	0.134	0.000	0.000	0.000	0.000
147	A	180	LYS	1	0.928	0.978	15.015	13.536	13.536	0.000	0.000	0.000	0.000
148	A	181	ARG	1	0.891	0.945	9.373	24.271	24.271	0.000	0.000	0.000	0.000
149	A	182	LEU	0	0.101	0.058	15.126	-0.067	-0.067	0.000	0.000	0.000	0.000
150	A	183	THR	0	0.074	0.035	13.876	0.523	0.523	0.000	0.000	0.000	0.000
151	A	184	PRO	0	-0.032	-0.022	12.588	0.203	0.203	0.000	0.000	0.000	0.000
152	A	185	VAL	0	-0.023	-0.008	15.206	0.294	0.294	0.000	0.000	0.000	0.000
153	A	186	LEU	0	0.010	0.014	18.461	0.461	0.461	0.000	0.000	0.000	0.000
154	A	187	ILE	0	0.049	0.023	14.119	0.319	0.319	0.000	0.000	0.000	0.000
155	A	188	LYS	1	0.924	0.979	16.958	16.524	16.524	0.000	0.000	0.000	0.000
156	A	189	GLU	-1	-0.661	-0.786	19.930	-10.658	-10.658	0.000	0.000	0.000	0.000
157	A	190	ILE	0	0.025	0.014	20.676	0.439	0.439	0.000	0.000	0.000	0.000
158	A	191	THR	0	-0.017	-0.017	19.738	0.242	0.242	0.000	0.000	0.000	0.000
159	A	192	ARG	1	0.731	0.841	22.418	10.912	10.912	0.000	0.000	0.000	0.000
160	A	193	ARG	1	0.812	0.876	25.370	10.923	10.923	0.000	0.000	0.000	0.000
161	A	194	VAL	0	0.009	0.019	24.680	0.400	0.400	0.000	0.000	0.000	0.000
162	A	195	ASN	0	0.064	0.022	23.257	0.230	0.230	0.000	0.000	0.000	0.000
163	A	196	LYS	1	0.778	0.887	27.237	9.582	9.582	0.000	0.000	0.000	0.000
164	A	197	CYS	0	-0.098	-0.050	29.996	0.461	0.461	0.000	0.000	0.000	0.000
165	A	198	ASP	-1	-0.825	-0.909	30.740	-9.483	-9.483	0.000	0.000	0.000	0.000
166	A	199	ILE	0	-0.056	0.002	26.459	-0.041	-0.041	0.000	0.000	0.000	0.000
167	A	200	TRP	0	-0.006	-0.021	25.214	-0.673	-0.673	0.000	0.000	0.000	0.000
168	A	201	HIS	0	-0.041	-0.032	22.290	-0.200	-0.200	0.000	0.000	0.000	0.000
169	A	202	ALA	0	0.001	0.001	20.276	0.457	0.457	0.000	0.000	0.000	0.000
170	A	203	LEU	0	0.000	0.021	18.855	-0.926	-0.926	0.000	0.000	0.000	0.000
171	A	204	TYR	0	0.000	-0.012	12.008	0.409	0.409	0.000	0.000	0.000	0.000
172	A	205	THR	0	0.050	0.021	15.313	-0.521	-0.521	0.000	0.000	0.000	0.000
173	A	206	ALA	0	-0.023	-0.009	11.326	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	207	GLY	0	0.083	0.052	12.375	-0.442	-0.442	0.000	0.000	0.000	0.000
175	A	208	ILE	0	-0.051	-0.018	7.481	-1.392	-1.392	0.000	0.000	0.000	0.000
176	A	209	VAL	0	0.035	0.015	4.911	1.011	1.011	0.000	0.000	0.000	0.000
178	A	211	PRO	0	-0.035	-0.048	6.404	-0.757	-0.757	0.000	0.000	0.000	0.000
179	A	212	ALA	0	0.004	0.008	8.331	2.911	2.911	0.000	0.000	0.000	0.000
180	A	213	PRO	0	0.023	0.034	9.345	1.800	1.800	0.000	0.000	0.000	0.000
181	A	214	VAL	0	-0.045	-0.022	12.358	0.137	0.137	0.000	0.000	0.000	0.000
182	A	215	SER	0	-0.023	-0.040	15.473	0.852	0.852	0.000	0.000	0.000	0.000
183	A	216	THR	0	-0.003	-0.017	12.229	-0.789	-0.789	0.000	0.000	0.000	0.000
184	A	217	CYS	0	-0.049	-0.007	15.284	0.733	0.733	0.000	0.000	0.000	0.000
185	A	218	ARG	1	0.875	0.920	16.767	14.378	14.378	0.000	0.000	0.000	0.000
186	A	219	TYR	0	-0.004	-0.005	17.088	0.430	0.430	0.000	0.000	0.000	0.000
187	A	220	THR	0	-0.045	-0.016	21.013	0.077	0.077	0.000	0.000	0.000	0.000
188	A	221	HIS	0	0.021	-0.017	22.952	-0.284	-0.284	0.000	0.000	0.000	0.000
189	A	222	ARG	1	0.859	0.928	27.233	8.963	8.963	0.000	0.000	0.000	0.000
190	A	223	PRO	0	0.002	0.005	31.029	0.118	0.118	0.000	0.000	0.000	0.000
191	A	224	LEU	0	-0.015	0.010	32.998	0.263	0.263	0.000	0.000	0.000	0.000
192	A	225	ASN	0	-0.075	-0.051	35.405	0.434	0.434	0.000	0.000	0.000	0.000
193	A	226	TRP	0	0.076	0.035	33.173	0.063	0.063	0.000	0.000	0.000	0.000
194	A	227	LYS	1	0.886	0.942	35.494	7.507	7.507	0.000	0.000	0.000	0.000
195	A	228	LYS	1	0.766	0.882	35.612	8.451	8.451	0.000	0.000	0.000	0.000
196	A	229	LEU	0	0.004	-0.008	30.477	-0.102	-0.102	0.000	0.000	0.000	0.000
197	A	230	TYR	0	-0.004	0.014	32.222	-0.277	-0.277	0.000	0.000	0.000	0.000
198	A	231	GLU	-1	-0.784	-0.869	33.887	-7.827	-7.827	0.000	0.000	0.000	0.000
199	A	232	VAL	0	-0.106	-0.061	31.264	0.127	0.127	0.000	0.000	0.000	0.000
200	A	233	ASP	-1	-0.915	-0.948	28.744	-10.953	-10.953	0.000	0.000	0.000	0.000
201	A	234	PHE	0	0.003	0.000	26.341	-0.429	-0.429	0.000	0.000	0.000	0.000
202	A	235	THR	0	-0.091	-0.056	27.929	-0.156	-0.156	0.000	0.000	0.000	0.000
203	A	236	GLY	0	0.078	0.050	29.129	0.252	0.252	0.000	0.000	0.000	0.000
204	A	237	LEU	0	-0.020	-0.015	30.655	0.109	0.109	0.000	0.000	0.000	0.000
205	A	238	PRO	0	-0.019	-0.015	31.458	-0.031	-0.031	0.000	0.000	0.000	0.000
206	A	239	ASP	-1	-0.848	-0.927	32.982	-9.223	-9.223	0.000	0.000	0.000	0.000
207	A	240	GLY	0	-0.050	-0.027	35.481	0.016	0.016	0.000	0.000	0.000	0.000
208	A	241	HIS	1	0.832	0.923	36.282	8.758	8.758	0.000	0.000	0.000	0.000
209	A	242	THR	0	0.021	0.020	39.261	-0.082	-0.082	0.000	0.000	0.000	0.000
210	A	243	GLU	-1	-0.812	-0.932	38.815	-8.001	-8.001	0.000	0.000	0.000	0.000
211	A	244	GLU	-1	-0.949	-0.978	40.274	-6.916	-6.916	0.000	0.000	0.000	0.000
212	A	245	ASP	-1	-0.829	-0.906	39.896	-7.630	-7.630	0.000	0.000	0.000	0.000
213	A	246	MET	0	-0.031	0.004	33.570	-0.052	-0.052	0.000	0.000	0.000	0.000
214	A	247	ILE	0	-0.022	-0.011	38.135	-0.102	-0.102	0.000	0.000	0.000	0.000
215	A	248	ALA	0	-0.014	-0.008	40.473	0.040	0.040	0.000	0.000	0.000	0.000
216	A	249	GLU	-1	-0.836	-0.903	36.750	-8.336	-8.336	0.000	0.000	0.000	0.000
217	A	250	ASN	0	-0.071	-0.050	34.822	-0.273	-0.273	0.000	0.000	0.000	0.000
218	A	251	ALA	0	0.007	0.033	37.897	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	252	LEU	0	-0.013	-0.020	38.295	-0.075	-0.075	0.000	0.000	0.000	0.000
220	A	253	PRO	0	-0.050	-0.021	41.893	0.166	0.166	0.000	0.000	0.000	0.000
221	A	254	ALA	0	0.062	0.030	44.109	-0.090	-0.090	0.000	0.000	0.000	0.000
222	A	255	LYS	1	0.907	0.950	46.302	6.456	6.456	0.000	0.000	0.000	0.000
223	A	256	THR	0	0.027	0.027	43.016	0.010	0.010	0.000	0.000	0.000	0.000
224	A	257	LYS	1	0.847	0.911	45.099	7.007	7.007	0.000	0.000	0.000	0.000
225	A	258	THR	0	-0.035	-0.014	43.649	0.101	0.101	0.000	0.000	0.000	0.000
226	A	259	ALA	0	-0.004	-0.008	46.281	0.040	0.040	0.000	0.000	0.000	0.000
227	A	260	GLY	0	0.072	0.028	48.447	-0.070	-0.070	0.000	0.000	0.000	0.000
228	A	261	LEU	0	-0.082	-0.011	42.321	-0.060	-0.060	0.000	0.000	0.000	0.000
229	A	262	ARG	1	0.700	0.796	45.724	6.692	6.692	0.000	0.000	0.000	0.000
230	A	263	LYS	1	0.978	0.976	43.743	6.784	6.784	0.000	0.000	0.000	0.000
231	A	264	LEU	0	-0.018	0.002	39.955	0.137	0.137	0.000	0.000	0.000	0.000
232	A	265	LYS	1	0.924	0.966	43.707	6.340	6.340	0.000	0.000	0.000	0.000
233	A	266	LYS	1	0.932	0.946	43.888	6.992	6.992	0.000	0.000	0.000	0.000
234	A	267	GLU	-1	-0.885	-0.955	46.591	-6.409	-6.409	0.000	0.000	0.000	0.000
235	A	268	ASP	-1	-0.739	-0.832	45.030	-6.731	-6.731	0.000	0.000	0.000	0.000
236	A	269	ILE	0	-0.012	0.000	41.486	-0.117	-0.117	0.000	0.000	0.000	0.000
237	A	270	ASP	-1	-0.846	-0.908	43.299	-6.905	-6.905	0.000	0.000	0.000	0.000
238	A	271	GLN	0	-0.020	-0.021	44.837	-0.077	-0.077	0.000	0.000	0.000	0.000
239	A	272	VAL	0	0.013	0.003	39.893	-0.143	-0.143	0.000	0.000	0.000	0.000
240	A	273	PHE	0	-0.013	0.007	37.341	-0.182	-0.182	0.000	0.000	0.000	0.000
241	A	274	GLU	-1	-0.846	-0.920	39.109	-7.794	-7.794	0.000	0.000	0.000	0.000
242	A	275	LEU	0	-0.011	0.002	39.823	-0.170	-0.170	0.000	0.000	0.000	0.000
243	A	276	PHE	0	0.003	-0.003	31.688	-0.187	-0.187	0.000	0.000	0.000	0.000
244	A	277	LYS	1	0.887	0.940	35.501	7.689	7.689	0.000	0.000	0.000	0.000
245	A	278	ARG	1	0.872	0.944	35.972	7.523	7.523	0.000	0.000	0.000	0.000
246	A	279	TYR	0	-0.032	-0.026	32.132	-0.142	-0.142	0.000	0.000	0.000	0.000
247	A	280	GLN	0	0.018	-0.016	29.992	-0.525	-0.525	0.000	0.000	0.000	0.000
248	A	281	SER	0	-0.086	-0.047	31.510	-0.307	-0.307	0.000	0.000	0.000	0.000
249	A	282	ARG	1	0.733	0.842	30.788	9.202	9.202	0.000	0.000	0.000	0.000
250	A	283	PHE	0	-0.065	-0.002	27.188	-0.290	-0.290	0.000	0.000	0.000	0.000
251	A	284	GLU	-1	-0.866	-0.922	24.736	-12.484	-12.484	0.000	0.000	0.000	0.000
252	A	285	LEU	0	-0.008	-0.002	20.477	-0.259	-0.259	0.000	0.000	0.000	0.000
253	A	286	ILE	0	-0.002	0.007	24.540	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	287	GLN	0	0.025	0.005	27.142	0.169	0.169	0.000	0.000	0.000	0.000
255	A	288	ILE	0	-0.093	-0.041	28.628	0.299	0.299	0.000	0.000	0.000	0.000
256	A	289	PHE	0	0.069	0.027	30.673	0.115	0.115	0.000	0.000	0.000	0.000
257	A	290	THR	0	0.002	-0.003	33.990	0.301	0.301	0.000	0.000	0.000	0.000
258	A	291	LYS	1	0.855	0.894	37.382	7.101	7.101	0.000	0.000	0.000	0.000
259	A	292	GLU	-1	-0.897	-0.939	39.385	-7.738	-7.738	0.000	0.000	0.000	0.000
260	A	293	GLU	-1	-0.835	-0.925	33.996	-9.182	-9.182	0.000	0.000	0.000	0.000
261	A	294	PHE	0	-0.016	-0.007	35.620	-0.102	-0.102	0.000	0.000	0.000	0.000
262	A	295	GLU	-1	-0.854	-0.931	36.858	-7.162	-7.162	0.000	0.000	0.000	0.000
263	A	296	HIS	0	-0.038	-0.021	34.592	0.202	0.202	0.000	0.000	0.000	0.000
264	A	297	ASN	0	0.002	0.028	31.196	-0.188	-0.188	0.000	0.000	0.000	0.000
265	A	298	PHE	0	0.025	0.020	32.447	-0.168	-0.168	0.000	0.000	0.000	0.000
266	A	299	ILE	0	-0.050	-0.014	37.139	0.142	0.142	0.000	0.000	0.000	0.000
267	A	300	GLY	0	0.026	0.015	38.818	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	301	GLU	-1	-0.930	-0.979	38.742	-7.797	-7.797	0.000	0.000	0.000	0.000
269	A	302	GLU	-1	-0.850	-0.929	41.590	-6.763	-6.763	0.000	0.000	0.000	0.000
270	A	303	SER	0	-0.101	-0.057	45.021	0.061	0.061	0.000	0.000	0.000	0.000
271	A	304	LEU	0	-0.031	-0.002	39.717	0.026	0.026	0.000	0.000	0.000	0.000
272	A	305	PRO	0	-0.031	-0.013	43.509	0.049	0.049	0.000	0.000	0.000	0.000
273	A	306	LEU	0	0.030	0.013	41.486	-0.143	-0.143	0.000	0.000	0.000	0.000
274	A	307	ASP	-1	-0.916	-0.964	39.870	-7.558	-7.558	0.000	0.000	0.000	0.000
275	A	308	LYS	1	0.821	0.892	38.534	7.556	7.556	0.000	0.000	0.000	0.000
276	A	309	GLN	0	-0.061	-0.018	38.340	0.042	0.042	0.000	0.000	0.000	0.000
277	A	310	VAL	0	0.016	0.017	33.146	-0.161	-0.161	0.000	0.000	0.000	0.000
278	A	311	ILE	0	0.000	0.013	33.496	-0.258	-0.258	0.000	0.000	0.000	0.000
279	A	312	PHE	0	-0.037	-0.005	35.724	0.358	0.358	0.000	0.000	0.000	0.000
280	A	313	SER	0	0.004	-0.023	36.732	-0.306	-0.306	0.000	0.000	0.000	0.000
281	A	314	TYR	0	-0.043	-0.022	38.558	0.245	0.245	0.000	0.000	0.000	0.000
282	A	315	VAL	0	0.028	0.007	40.550	-0.183	-0.183	0.000	0.000	0.000	0.000
283	A	316	VAL	0	-0.042	-0.011	43.261	0.104	0.104	0.000	0.000	0.000	0.000
284	A	317	GLU	-1	-0.867	-0.925	45.442	-6.301	-6.301	0.000	0.000	0.000	0.000
285	A	318	GLN	0	0.000	-0.003	47.612	0.179	0.179	0.000	0.000	0.000	0.000
286	A	319	PRO	0	-0.013	-0.024	51.425	0.056	0.056	0.000	0.000	0.000	0.000
287	A	320	ASP	-1	-0.841	-0.909	53.046	-5.948	-5.948	0.000	0.000	0.000	0.000
288	A	321	GLY	0	0.019	0.022	52.627	0.021	0.021	0.000	0.000	0.000	0.000
289	A	322	LYS	1	0.791	0.891	49.244	5.975	5.975	0.000	0.000	0.000	0.000
290	A	323	ILE	0	-0.012	-0.007	43.906	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	324	THR	0	0.031	0.010	44.810	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	325	ASP	-1	-0.795	-0.847	40.758	-7.638	-7.638	0.000	0.000	0.000	0.000
293	A	326	PHE	0	0.005	0.001	35.209	0.184	0.184	0.000	0.000	0.000	0.000
294	A	327	PHE	0	0.018	0.005	35.653	-0.236	-0.236	0.000	0.000	0.000	0.000
295	A	328	SER	0	-0.001	-0.010	33.715	0.153	0.153	0.000	0.000	0.000	0.000
296	A	329	PHE	0	0.013	0.000	32.061	-0.262	-0.262	0.000	0.000	0.000	0.000
297	A	330	TYR	0	0.039	0.024	25.224	0.314	0.314	0.000	0.000	0.000	0.000
298	A	331	SER	0	0.004	0.003	31.289	-0.242	-0.242	0.000	0.000	0.000	0.000
299	A	332	LEU	0	-0.024	-0.023	25.965	-0.044	-0.044	0.000	0.000	0.000	0.000
300	A	333	PRO	0	0.013	0.022	28.952	-0.264	-0.264	0.000	0.000	0.000	0.000
301	A	334	PHE	0	0.007	-0.001	23.945	-0.280	-0.280	0.000	0.000	0.000	0.000
302	A	335	THR	0	-0.029	-0.010	29.914	0.304	0.304	0.000	0.000	0.000	0.000
303	A	336	ILE	0	-0.054	-0.031	30.663	-0.339	-0.339	0.000	0.000	0.000	0.000
304	A	337	LEU	0	-0.041	-0.036	29.603	0.277	0.277	0.000	0.000	0.000	0.000
305	A	338	ASN	0	-0.023	-0.026	32.143	0.117	0.117	0.000	0.000	0.000	0.000
306	A	339	ASN	0	0.054	0.044	35.212	0.345	0.345	0.000	0.000	0.000	0.000
307	A	340	THR	0	-0.007	-0.014	37.232	0.005	0.005	0.000	0.000	0.000	0.000
308	A	341	LYS	1	0.827	0.915	39.955	7.701	7.701	0.000	0.000	0.000	0.000
309	A	342	TYR	0	-0.028	-0.045	36.611	0.142	0.142	0.000	0.000	0.000	0.000
310	A	343	LYS	1	0.969	0.981	36.274	7.672	7.672	0.000	0.000	0.000	0.000
311	A	344	ASP	-1	-0.834	-0.902	34.299	-8.817	-8.817	0.000	0.000	0.000	0.000
312	A	345	LEU	0	-0.020	-0.003	29.800	0.274	0.274	0.000	0.000	0.000	0.000
313	A	346	GLY	0	0.044	0.024	32.402	-0.176	-0.176	0.000	0.000	0.000	0.000
314	A	347	ILE	0	-0.020	-0.009	27.315	-0.035	-0.035	0.000	0.000	0.000	0.000
315	A	348	GLY	0	0.049	0.020	30.673	0.039	0.039	0.000	0.000	0.000	0.000
316	A	349	TYR	0	-0.038	-0.015	24.090	-0.556	-0.556	0.000	0.000	0.000	0.000
317	A	350	LEU	0	-0.007	-0.007	28.834	0.307	0.307	0.000	0.000	0.000	0.000
318	A	351	TYR	0	-0.029	-0.047	27.600	-0.503	-0.503	0.000	0.000	0.000	0.000
319	A	352	TYR	0	0.029	0.027	27.330	-0.126	-0.126	0.000	0.000	0.000	0.000
320	A	353	TYR	0	-0.044	-0.041	30.034	0.378	0.378	0.000	0.000	0.000	0.000
321	A	354	ALA	0	-0.025	-0.018	33.900	-0.191	-0.191	0.000	0.000	0.000	0.000
322	A	355	THR	0	-0.009	-0.023	36.543	0.161	0.161	0.000	0.000	0.000	0.000
323	A	356	ASP	-1	-0.824	-0.923	38.932	-7.379	-7.379	0.000	0.000	0.000	0.000
324	A	357	ALA	0	-0.006	0.007	39.982	0.070	0.070	0.000	0.000	0.000	0.000
325	A	358	ASP	-1	-0.821	-0.889	36.764	-8.574	-8.574	0.000	0.000	0.000	0.000
326	A	359	PHE	0	-0.006	-0.015	38.288	0.022	0.022	0.000	0.000	0.000	0.000
327	A	360	GLN	0	-0.039	-0.007	42.222	0.164	0.164	0.000	0.000	0.000	0.000
328	A	361	PHE	0	-0.025	-0.010	40.885	0.135	0.135	0.000	0.000	0.000	0.000
329	A	362	LYS	1	0.952	0.975	40.567	7.579	7.579	0.000	0.000	0.000	0.000
330	A	363	ASP	-1	-0.855	-0.935	35.690	-9.196	-9.196	0.000	0.000	0.000	0.000
331	A	364	ARG	1	0.826	0.902	28.213	10.843	10.843	0.000	0.000	0.000	0.000
332	A	365	PHE	0	-0.035	-0.031	29.359	-0.088	-0.088	0.000	0.000	0.000	0.000
333	A	366	ASP	-1	-0.836	-0.901	34.413	-7.780	-7.780	0.000	0.000	0.000	0.000
334	A	367	PRO	0	-0.006	-0.005	37.628	-0.063	-0.063	0.000	0.000	0.000	0.000
335	A	368	LYS	1	0.887	0.939	38.582	7.162	7.162	0.000	0.000	0.000	0.000
336	A	369	ALA	0	0.065	0.043	38.166	0.065	0.065	0.000	0.000	0.000	0.000
337	A	370	THR	0	0.008	-0.003	34.325	-0.144	-0.144	0.000	0.000	0.000	0.000
338	A	371	LYS	1	0.951	0.979	36.804	7.262	7.262	0.000	0.000	0.000	0.000
339	A	372	ALA	0	0.001	0.013	39.483	0.048	0.048	0.000	0.000	0.000	0.000
340	A	373	LEU	0	0.002	0.006	34.319	0.026	0.026	0.000	0.000	0.000	0.000
341	A	374	LYS	1	0.855	0.916	34.800	8.946	8.946	0.000	0.000	0.000	0.000
342	A	375	THR	0	-0.046	-0.031	36.862	0.012	0.012	0.000	0.000	0.000	0.000
343	A	376	ARG	1	0.851	0.896	39.829	7.316	7.316	0.000	0.000	0.000	0.000
344	A	377	LEU	0	0.006	0.000	33.151	0.018	0.018	0.000	0.000	0.000	0.000
345	A	378	CYS	0	-0.056	-0.032	36.672	-0.145	-0.145	0.000	0.000	0.000	0.000
346	A	379	GLU	-1	-0.889	-0.929	37.868	-7.198	-7.198	0.000	0.000	0.000	0.000
347	A	380	LEU	0	-0.002	-0.005	38.090	-0.012	-0.012	0.000	0.000	0.000	0.000
348	A	381	ILE	0	0.013	0.004	32.809	0.002	0.002	0.000	0.000	0.000	0.000
349	A	382	TYR	0	0.045	0.033	36.243	0.024	0.024	0.000	0.000	0.000	0.000
350	A	383	ASP	-1	-0.719	-0.863	38.413	-7.206	-7.206	0.000	0.000	0.000	0.000
351	A	384	ALA	0	-0.008	-0.001	35.835	0.076	0.076	0.000	0.000	0.000	0.000
352	A	385	CYS	0	-0.025	-0.002	34.939	-0.134	-0.134	0.000	0.000	0.000	0.000
353	A	386	ILE	0	-0.045	-0.018	36.801	0.061	0.061	0.000	0.000	0.000	0.000
354	A	387	LEU	0	-0.053	-0.033	39.428	0.126	0.126	0.000	0.000	0.000	0.000
355	A	388	ALA	0	0.023	0.020	35.212	0.067	0.067	0.000	0.000	0.000	0.000
356	A	389	LYS	1	0.901	0.938	37.317	7.838	7.838	0.000	0.000	0.000	0.000
357	A	390	ASN	0	-0.085	-0.056	39.045	0.114	0.114	0.000	0.000	0.000	0.000
358	A	391	ALA	0	-0.033	-0.003	38.441	0.169	0.169	0.000	0.000	0.000	0.000
359	A	392	ASN	0	-0.070	-0.032	39.172	0.008	0.008	0.000	0.000	0.000	0.000
360	A	393	MET	0	-0.045	-0.003	34.007	-0.286	-0.286	0.000	0.000	0.000	0.000
361	A	394	ASP	-1	-0.740	-0.864	33.638	-8.431	-8.431	0.000	0.000	0.000	0.000
362	A	395	VAL	0	0.002	-0.004	28.763	0.021	0.021	0.000	0.000	0.000	0.000
363	A	396	PHE	0	0.013	0.004	30.797	0.030	0.030	0.000	0.000	0.000	0.000
364	A	397	ASN	0	0.014	0.019	25.269	-0.190	-0.190	0.000	0.000	0.000	0.000
365	A	398	ALA	0	0.040	0.017	25.956	0.304	0.304	0.000	0.000	0.000	0.000
366	A	399	LEU	0	0.021	0.024	19.784	-0.464	-0.464	0.000	0.000	0.000	0.000
367	A	400	THR	0	-0.029	-0.014	20.864	0.359	0.359	0.000	0.000	0.000	0.000
368	A	401	SER	0	0.044	-0.005	22.676	-0.161	-0.161	0.000	0.000	0.000	0.000
369	A	402	GLN	0	0.016	0.019	23.923	0.115	0.115	0.000	0.000	0.000	0.000
370	A	403	ASP	-1	-0.689	-0.834	27.335	-10.255	-10.255	0.000	0.000	0.000	0.000
371	A	404	ASN	0	0.051	0.027	26.190	0.670	0.670	0.000	0.000	0.000	0.000
372	A	405	THR	0	-0.045	-0.037	25.242	0.277	0.277	0.000	0.000	0.000	0.000
373	A	406	LEU	0	-0.059	-0.019	28.226	0.186	0.186	0.000	0.000	0.000	0.000
374	A	407	PHE	0	0.053	0.009	30.337	0.297	0.297	0.000	0.000	0.000	0.000
375	A	408	LEU	0	-0.032	0.000	25.449	0.160	0.160	0.000	0.000	0.000	0.000
376	A	409	ASP	-1	-0.823	-0.903	28.408	-11.131	-11.131	0.000	0.000	0.000	0.000
377	A	410	ASP	-1	-0.841	-0.900	30.885	-8.830	-8.830	0.000	0.000	0.000	0.000
378	A	411	LEU	0	-0.066	-0.026	33.487	0.280	0.280	0.000	0.000	0.000	0.000
379	A	412	LYS	1	0.786	0.882	32.388	8.470	8.470	0.000	0.000	0.000	0.000
380	A	413	PHE	0	0.000	-0.015	27.942	0.065	0.065	0.000	0.000	0.000	0.000
381	A	414	GLY	0	0.030	0.024	27.726	-0.250	-0.250	0.000	0.000	0.000	0.000
382	A	415	PRO	0	-0.009	-0.025	23.012	-0.289	-0.289	0.000	0.000	0.000	0.000
383	A	416	GLY	0	0.072	0.044	21.693	0.119	0.119	0.000	0.000	0.000	0.000
384	A	417	ASP	-1	-0.919	-0.951	17.831	-15.558	-15.558	0.000	0.000	0.000	0.000
385	A	418	GLY	0	-0.030	-0.001	16.216	-1.189	-1.189	0.000	0.000	0.000	0.000
386	A	419	PHE	0	0.001	-0.016	13.359	0.534	0.534	0.000	0.000	0.000	0.000
387	A	420	LEU	0	-0.010	-0.003	14.649	-0.568	-0.568	0.000	0.000	0.000	0.000
388	A	421	ASN	0	-0.043	-0.004	10.356	-0.042	-0.042	0.000	0.000	0.000	0.000
389	A	422	PHE	0	0.061	0.016	13.306	0.444	0.444	0.000	0.000	0.000	0.000
390	A	423	TYR	0	-0.010	-0.012	9.393	-1.889	-1.889	0.000	0.000	0.000	0.000
391	A	424	LEU	0	0.037	0.015	15.098	1.096	1.096	0.000	0.000	0.000	0.000
392	A	425	PHE	0	-0.010	-0.005	15.960	-0.819	-0.819	0.000	0.000	0.000	0.000
393	A	426	ASN	0	0.018	-0.003	17.655	0.593	0.593	0.000	0.000	0.000	0.000
394	A	427	TYR	0	0.029	0.011	18.711	1.059	1.059	0.000	0.000	0.000	0.000
395	A	428	ARG	1	0.879	0.947	18.298	15.422	15.422	0.000	0.000	0.000	0.000
396	A	429	ALA	0	0.065	0.018	18.447	0.877	0.877	0.000	0.000	0.000	0.000
397	A	430	LYS	1	0.862	0.917	18.098	12.383	12.383	0.000	0.000	0.000	0.000
398	A	431	PRO	0	-0.017	-0.003	16.273	0.117	0.117	0.000	0.000	0.000	0.000
399	A	432	ILE	0	0.048	0.030	18.152	0.869	0.869	0.000	0.000	0.000	0.000
400	A	433	THR	0	0.007	0.018	19.365	-0.779	-0.779	0.000	0.000	0.000	0.000
401	A	434	GLY	0	0.115	0.068	19.090	0.397	0.397	0.000	0.000	0.000	0.000
402	A	435	GLY	0	0.052	0.049	20.144	0.028	0.028	0.000	0.000	0.000	0.000
403	A	436	LEU	0	-0.061	-0.020	17.292	0.257	0.257	0.000	0.000	0.000	0.000
404	A	437	ASN	0	-0.065	-0.041	20.329	-0.011	-0.011	0.000	0.000	0.000	0.000
405	A	438	PRO	0	-0.008	-0.031	17.226	-0.501	-0.501	0.000	0.000	0.000	0.000
406	A	439	ASP	-1	-0.818	-0.867	16.822	-15.160	-15.160	0.000	0.000	0.000	0.000
407	A	440	ASN	0	-0.054	-0.024	15.369	-0.704	-0.704	0.000	0.000	0.000	0.000
408	A	441	SER	0	0.002	0.001	18.931	0.599	0.599	0.000	0.000	0.000	0.000
409	A	442	ASN	0	0.043	-0.015	22.148	-0.892	-0.892	0.000	0.000	0.000	0.000
410	A	443	ASP	-1	-0.799	-0.883	23.279	-12.026	-12.026	0.000	0.000	0.000	0.000
411	A	444	ILE	0	0.008	-0.003	25.078	0.178	0.178	0.000	0.000	0.000	0.000
412	A	445	LYS	1	0.897	0.953	28.085	11.215	11.215	0.000	0.000	0.000	0.000
413	A	446	ARG	1	0.881	0.917	23.404	13.158	13.158	0.000	0.000	0.000	0.000
414	A	447	ARG	1	0.782	0.916	26.482	10.078	10.078	0.000	0.000	0.000	0.000
415	A	448	SER	0	-0.017	-0.017	22.410	-0.598	-0.598	0.000	0.000	0.000	0.000
416	A	449	ASN	0	-0.015	-0.010	23.796	0.909	0.909	0.000	0.000	0.000	0.000
417	A	450	VAL	0	0.010	0.001	20.015	0.069	0.069	0.000	0.000	0.000	0.000
418	A	451	GLY	0	0.032	0.002	23.416	0.213	0.213	0.000	0.000	0.000	0.000
419	A	452	VAL	0	-0.056	-0.026	22.614	0.275	0.275	0.000	0.000	0.000	0.000
420	A	453	VAL	0	-0.024	-0.011	23.886	-0.489	-0.489	0.000	0.000	0.000	0.000
421	A	454	MET	0	-0.055	-0.024	19.896	0.385	0.385	0.000	0.000	0.000	0.000
422	A	455	LEU	-1	-0.853	-0.913	21.948	-13.267	-13.267	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:ALA)