FMO DATABASE

FMODB ID: 2457R

Calculation Name: 1GTT-A-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1GTT

Chain ID: A

ChEMBL ID:

UniProt ID: P37352

Base Structure: X-ray

Registration Date: 2025-09-03

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	429
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7721316.785418
FMO2-HF: Nuclear repulsion	7556991.313843
FMO2-HF: Total energy	-164325.471575
FMO2-MP2: Total energy	-164808.829311

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.
-286.592	-278.4	12.546	-7.863	-12.877	-0.071

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 : 0.851 / q_NPA : 0.928

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	GLY	0	0.072	0.060	3.220	5.167	7.896	-0.011	-1.302	-1.417	-0.004
4	A	4	THR	0	-0.035	-0.021	4.086	-9.105	-9.011	-0.001	-0.079	-0.014	0.000
5	A	5	ILE	0	-0.012	-0.001	1.714	-8.451	-9.586	4.707	-1.658	-1.915	-0.020
45	A	45	VAL	0	-0.022	-0.007	2.160	-4.820	-4.761	2.008	-0.806	-1.261	-0.008
46	A	46	ILE	0	-0.044	-0.006	5.138	2.666	2.691	-0.001	-0.002	-0.021	0.000
69	A	69	ILE	0	-0.026	-0.029	2.658	-6.078	-5.177	0.529	-0.248	-1.183	-0.002
118	A	118	ILE	0	-0.051	-0.033	2.069	-10.012	-8.799	4.814	-2.008	-4.019	-0.021
119	A	119	GLY	0	0.015	0.007	4.758	-1.913	-1.572	0.007	-0.118	-0.230	-0.001
120	A	120	GLU	-1	-0.954	-0.982	3.827	-31.928	-30.747	0.179	-0.492	-0.868	-0.005
121	A	121	THR	0	-0.045	-0.029	3.359	-2.879	-1.954	0.052	-0.312	-0.664	-0.002
169	A	169	GLY	0	-0.016	-0.008	4.436	-0.786	-0.693	-0.001	-0.019	-0.073	0.000
170	A	170	ASP	-1	-0.800	-0.892	2.879	-47.923	-46.524	0.253	-0.761	-0.891	-0.008
171	A	171	ALA	0	-0.045	-0.025	3.352	-1.151	-0.784	0.011	-0.058	-0.321	0.000
6	A	6	PHE	0	0.060	0.022	5.721	4.895	4.895	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.007	0.008	8.987	-2.331	-2.331	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.028	-0.001	11.564	1.547	1.547	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.003	0.003	15.259	-0.193	-0.193	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.020	-0.018	17.996	0.452	0.452	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.006	0.002	16.610	1.361	1.361	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.082	0.077	19.809	0.638	0.638	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.966	0.981	21.307	12.362	12.362	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.005	-0.012	23.780	0.319	0.319	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.044	-0.028	21.240	-0.091	-0.091	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.026	-0.019	24.087	0.374	0.374	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.929	-0.969	26.777	-10.238	-10.238	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.052	-0.029	27.988	0.336	0.336	0.000	0.000	0.000	0.000
19	A	19	TRP	0	-0.038	-0.012	25.958	0.299	0.299	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.039	-0.006	29.869	0.411	0.411	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.949	-0.976	32.147	-8.326	-8.326	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.027	0.005	31.308	0.173	0.173	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.011	-0.020	25.864	0.013	0.013	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.014	0.007	31.701	0.092	0.092	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.014	0.014	34.459	0.347	0.347	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.051	-0.021	34.061	-0.248	-0.248	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.020	0.007	30.352	0.102	0.102	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.076	0.026	26.652	-0.250	-0.250	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.842	0.937	31.147	8.559	8.559	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.065	0.025	32.484	0.301	0.301	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.007	0.029	29.699	-0.324	-0.324	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.004	0.015	24.948	0.152	0.152	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.899	0.970	27.031	10.621	10.621	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.108	-0.091	23.360	-0.339	-0.339	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.004	0.002	18.747	0.119	0.119	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.020	0.014	19.391	-0.074	-0.074	0.000	0.000	0.000	0.000
37	A	37	TRP	0	0.008	0.004	13.834	-0.929	-0.929	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.026	-0.022	12.599	0.880	0.880	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.004	0.000	9.342	-1.291	-1.291	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.799	0.905	7.152	29.034	29.034	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.051	0.028	7.303	-4.441	-4.441	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.839	0.908	7.009	22.308	22.308	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.016	-0.028	7.548	-3.708	-3.708	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.033	-0.020	8.037	-1.002	-1.002	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.048	0.027	5.455	-5.032	-5.032	0.000	0.000	0.000	0.000
48	A	48	CYS	0	0.011	-0.002	6.763	2.765	2.765	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.047	-0.023	9.633	0.296	0.296	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.890	-0.950	8.019	-32.567	-32.567	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.003	0.003	11.926	-0.210	-0.210	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.017	0.011	12.187	-1.429	-1.429	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.034	-0.021	13.308	1.441	1.441	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.013	-0.009	16.460	-0.420	-0.420	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.021	0.016	18.301	0.508	0.508	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.028	0.010	21.160	0.491	0.491	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.060	-0.036	24.824	0.228	0.228	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.853	-0.903	21.806	-12.887	-12.887	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.859	0.923	24.092	11.986	11.986	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.015	-0.003	17.736	-0.452	-0.452	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.015	-0.009	19.085	0.676	0.676	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.028	0.013	16.041	-1.697	-1.697	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.038	-0.004	14.747	1.078	1.078	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.020	0.013	13.256	-1.856	-1.856	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.004	-0.028	10.460	0.932	0.932	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.016	0.013	9.704	-1.040	-1.040	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.010	-0.004	5.661	0.444	0.444	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.013	0.022	7.705	0.749	0.749	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.030	0.017	5.612	4.122	4.122	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.002	-0.015	7.212	-2.540	-2.540	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.755	0.866	9.481	17.446	17.446	0.000	0.000	0.000	0.000
73	A	73	THR	0	0.012	-0.005	12.357	-0.926	-0.926	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.002	0.011	12.779	1.219	1.219	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.031	-0.015	14.585	-0.582	-0.582	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.825	0.899	17.771	13.586	13.586	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.001	0.028	15.740	0.584	0.584	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.843	0.916	19.007	11.899	11.899	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.905	-0.965	19.811	-13.770	-13.770	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.827	-0.909	20.124	-12.465	-12.465	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.864	-0.935	20.205	-12.973	-12.973	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.004	-0.007	15.836	-0.731	-0.731	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.015	0.005	14.705	-1.190	-1.190	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.878	-0.910	14.423	-15.458	-15.458	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.014	-0.025	13.304	-0.183	-0.183	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.041	-0.003	9.451	-2.081	-2.081	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.007	-0.005	7.058	1.254	1.254	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.018	-0.006	8.493	1.132	1.132	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.003	-0.002	7.862	-1.764	-1.764	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.011	0.012	4.937	-0.233	-0.233	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.004	0.017	6.814	0.503	0.503	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.015	-0.010	6.886	-4.990	-4.990	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.015	0.001	8.325	4.234	4.234	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.730	-0.834	10.052	-24.346	-24.346	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.004	0.015	11.803	2.118	2.118	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.022	-0.022	13.868	-0.897	-0.897	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.004	0.023	16.703	0.596	0.596	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.005	0.006	20.172	-0.484	-0.484	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.780	-0.852	18.569	-16.676	-16.676	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.918	-0.969	22.569	-11.291	-11.291	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.051	-0.037	24.443	0.510	0.510	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.077	0.035	20.052	-0.630	-0.630	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.035	0.001	23.681	-0.179	-0.179	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.903	0.945	24.020	11.493	11.493	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.022	0.008	18.681	-0.253	-0.253	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.060	0.045	17.674	0.321	0.321	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.017	-0.026	16.369	-0.864	-0.864	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.922	0.947	16.962	11.751	11.751	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.004	0.008	18.734	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.784	0.861	13.645	18.559	18.559	0.000	0.000	0.000	0.000
111	A	111	CYS	0	0.000	0.004	12.666	-2.447	-2.447	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.951	0.998	13.745	15.046	15.046	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.744	-0.854	12.290	-22.366	-22.366	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.002	-0.002	9.796	1.062	1.062	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.032	-0.016	10.579	-0.398	-0.398	0.000	0.000	0.000	0.000
116	A	116	CYS	0	-0.003	-0.013	5.710	0.403	0.403	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.006	0.028	5.843	-7.148	-7.148	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.041	0.021	5.497	1.847	1.847	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.011	0.009	9.272	-0.355	-0.355	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.025	-0.009	11.402	1.678	1.678	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.015	-0.013	13.552	-0.610	-0.610	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.027	-0.010	15.445	-0.380	-0.380	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.043	0.018	12.520	-0.599	-0.599	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.876	-0.929	15.826	-14.832	-14.832	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.066	-0.039	19.423	0.584	0.584	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.022	0.045	14.720	0.355	0.355	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.007	-0.003	18.786	-0.131	-0.131	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.028	-0.002	13.778	-0.543	-0.543	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.002	-0.013	17.247	0.892	0.892	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.021	-0.017	17.053	-1.545	-1.545	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.902	-0.968	18.550	-13.632	-13.632	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.034	0.005	19.263	-0.835	-0.835	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.072	-0.050	21.648	0.360	0.360	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.009	0.007	22.337	0.566	0.566	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.913	0.963	23.728	11.436	11.436	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.019	0.003	23.245	-0.473	-0.473	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.056	-0.018	22.093	0.499	0.499	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.853	-0.950	19.978	-14.674	-14.674	0.000	0.000	0.000	0.000
143	A	143	HIS	0	-0.061	-0.020	20.856	-0.563	-0.563	0.000	0.000	0.000	0.000
144	A	144	TRP	0	0.003	0.011	15.220	0.781	0.781	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.018	-0.018	19.922	-0.540	-0.540	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.020	-0.033	15.875	0.386	0.386	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.012	-0.005	18.875	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.925	-0.949	22.094	-12.118	-12.118	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.054	-0.026	16.361	0.024	0.024	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.072	-0.044	20.793	0.286	0.286	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.892	0.952	18.981	14.315	14.315	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.100	0.046	17.666	-1.084	-1.084	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.047	0.007	13.137	-0.238	-0.238	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.028	0.020	14.580	-0.708	-0.708	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.039	0.020	16.998	-0.361	-0.361	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.065	-0.028	14.084	0.141	0.141	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.039	0.016	11.932	-0.352	-0.352	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.039	-0.004	14.672	0.288	0.288	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.008	-0.022	18.401	0.225	0.225	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.032	-0.004	12.394	0.325	0.325	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.029	0.000	15.173	0.691	0.691	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.927	-0.964	16.700	-12.553	-12.553	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.035	-0.022	17.997	0.723	0.723	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.025	0.021	15.198	0.287	0.287	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.002	-0.018	14.228	-0.752	-0.752	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.056	-0.006	9.121	-1.164	-1.164	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.016	-0.016	8.816	3.356	3.356	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.010	-0.012	8.096	-2.344	-2.344	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.008	0.005	5.497	1.952	1.952	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.006	-0.003	6.590	0.369	0.369	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.005	-0.015	9.434	2.204	2.204	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.048	0.037	12.713	1.779	1.779	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.024	-0.008	14.523	-0.784	-0.784	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.011	0.008	17.099	0.580	0.580	0.000	0.000	0.000	0.000
178	A	178	GLN	0	0.050	0.030	20.695	-0.540	-0.540	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.056	-0.020	23.458	0.233	0.233	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.798	0.872	15.792	17.315	17.315	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.008	0.005	20.131	0.618	0.618	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.847	-0.927	20.718	-12.757	-12.757	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.050	-0.024	16.920	-0.083	-0.083	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.016	-0.015	21.323	0.156	0.156	0.000	0.000	0.000	0.000
185	A	185	PRO	0	-0.006	-0.011	21.838	-0.402	-0.402	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.015	-0.003	21.821	0.662	0.662	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.840	-0.889	20.651	-13.576	-13.576	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.882	0.939	18.159	15.058	15.058	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.038	0.021	15.678	0.643	0.643	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.860	0.923	15.248	15.403	15.403	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.027	0.014	12.426	0.828	0.828	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.034	-0.018	13.698	-0.730	-0.730	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.046	0.019	14.404	0.282	0.282	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.924	-0.958	15.842	-13.832	-13.832	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.000	-0.004	16.050	-0.493	-0.493	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.020	-0.016	9.688	-1.009	-1.009	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.010	0.013	9.438	1.356	1.356	0.000	0.000	0.000	0.000
198	A	198	PRO	0	-0.039	-0.035	11.157	-1.362	-1.362	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.019	0.016	8.113	-0.649	-0.649	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.865	-0.938	11.151	-15.538	-15.538	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.026	-0.036	9.827	-1.607	-1.607	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.036	-0.007	13.920	1.157	1.157	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.027	0.022	15.909	-1.090	-1.090	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.024	-0.010	17.864	0.917	0.917	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.707	-0.826	19.260	-13.022	-13.022	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.845	-0.940	19.308	-15.054	-15.054	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.752	0.834	20.241	11.650	11.650	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.972	-0.980	22.253	-12.231	-12.231	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.063	-0.024	15.795	-0.345	-0.345	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.022	-0.011	17.760	0.349	0.349	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.016	-0.006	16.887	0.352	0.352	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.966	0.992	14.582	15.545	15.545	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.835	0.915	7.190	35.239	35.239	0.000	0.000	0.000	0.000
214	A	214	SER	0	0.023	0.023	12.118	-0.306	-0.306	0.000	0.000	0.000	0.000
215	A	215	PHE	0	-0.001	-0.023	7.684	-2.258	-2.258	0.000	0.000	0.000	0.000
216	A	216	PRO	0	-0.017	-0.009	11.896	1.611	1.611	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.001	0.009	14.664	-0.821	-0.821	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.015	-0.010	13.435	0.028	0.028	0.000	0.000	0.000	0.000
219	A	219	PRO	0	-0.027	-0.024	17.714	0.374	0.374	0.000	0.000	0.000	0.000
220	A	220	HIS	0	0.023	0.047	18.853	-1.285	-1.285	0.000	0.000	0.000	0.000
221	A	221	PRO	0	0.004	-0.002	18.469	0.665	0.665	0.000	0.000	0.000	0.000
222	A	222	HIS	0	0.020	-0.017	11.272	-0.297	-0.297	0.000	0.000	0.000	0.000
223	A	223	GLY	0	-0.001	-0.004	13.159	0.269	0.269	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.048	-0.029	12.572	-1.635	-1.635	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.000	0.012	13.617	1.350	1.350	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.014	-0.019	15.964	-0.567	-0.567	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.024	0.019	18.543	0.456	0.456	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.002	0.003	21.759	-0.266	-0.266	0.000	0.000	0.000	0.000
229	A	229	GLY	0	-0.013	-0.003	24.891	0.117	0.117	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.041	-0.028	27.186	0.134	0.134	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.028	0.000	29.122	0.169	0.169	0.000	0.000	0.000	0.000
232	A	232	TYR	0	0.030	0.019	31.269	0.053	0.053	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.014	-0.021	34.682	0.092	0.092	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.796	-0.898	37.763	-8.003	-8.003	0.000	0.000	0.000	0.000
235	A	235	HIS	0	-0.036	-0.028	39.831	0.189	0.189	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.006	-0.008	37.685	0.092	0.092	0.000	0.000	0.000	0.000
237	A	237	SER	0	0.006	0.011	38.237	-0.146	-0.146	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.905	-0.953	39.132	-7.009	-7.009	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.090	-0.047	40.071	0.092	0.092	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.880	-0.918	35.761	-8.872	-8.872	0.000	0.000	0.000	0.000
241	A	241	PHE	0	-0.085	-0.031	39.028	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.793	0.879	36.817	8.581	8.581	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.043	0.031	35.583	-0.162	-0.162	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.037	-0.031	31.238	0.079	0.079	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.903	-0.942	32.812	-8.906	-8.906	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.838	-0.893	26.730	-11.975	-11.975	0.000	0.000	0.000	0.000
247	A	247	PRO	0	-0.030	0.008	25.812	0.031	0.031	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.023	-0.014	23.979	-0.406	-0.406	0.000	0.000	0.000	0.000
249	A	249	VAL	0	0.016	0.011	19.793	0.028	0.028	0.000	0.000	0.000	0.000
250	A	250	PHE	0	-0.054	-0.034	19.168	-0.357	-0.357	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.007	-0.005	12.809	-0.208	-0.208	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.802	0.878	15.917	15.427	15.427	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.022	0.004	12.765	-1.199	-1.199	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.025	0.007	10.817	1.456	1.456	0.000	0.000	0.000	0.000
255	A	255	ASN	0	0.002	-0.015	12.853	0.971	0.971	0.000	0.000	0.000	0.000
256	A	256	THR	0	-0.033	-0.013	15.342	1.265	1.265	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.050	-0.024	16.739	0.943	0.943	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.012	0.000	19.659	-0.060	-0.060	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.041	0.023	22.563	0.063	0.063	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.798	-0.921	25.169	-9.805	-9.805	0.000	0.000	0.000	0.000
261	A	261	ASN	0	-0.014	0.004	28.956	-0.043	-0.043	0.000	0.000	0.000	0.000
262	A	262	GLN	0	-0.044	0.008	25.483	0.033	0.033	0.000	0.000	0.000	0.000
263	A	263	THR	0	-0.020	-0.016	27.856	0.217	0.217	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.007	-0.006	25.658	-0.407	-0.407	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.004	0.003	26.004	0.459	0.459	0.000	0.000	0.000	0.000
266	A	266	ARG	1	0.824	0.870	27.446	8.860	8.860	0.000	0.000	0.000	0.000
267	A	267	PRO	0	-0.055	-0.031	27.018	0.099	0.099	0.000	0.000	0.000	0.000
268	A	268	ASN	0	-0.010	-0.012	29.550	0.595	0.595	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.091	-0.065	32.184	-0.245	-0.245	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.010	0.028	30.425	0.012	0.012	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.905	-0.953	33.852	-8.116	-8.116	0.000	0.000	0.000	0.000
272	A	272	TYR	0	-0.071	-0.045	33.745	0.274	0.274	0.000	0.000	0.000	0.000
273	A	273	MET	0	-0.003	0.006	28.455	-0.370	-0.370	0.000	0.000	0.000	0.000
274	A	274	HIS	0	-0.052	-0.030	30.338	0.473	0.473	0.000	0.000	0.000	0.000
275	A	275	TYR	0	0.010	-0.002	30.336	-0.360	-0.360	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.824	-0.896	28.016	-10.917	-10.917	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.021	0.032	28.942	-0.403	-0.403	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.813	-0.903	26.174	-11.783	-11.783	0.000	0.000	0.000	0.000
279	A	279	LEU	0	0.005	0.015	29.021	-0.051	-0.051	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.004	0.002	23.079	-0.345	-0.345	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.015	0.005	24.619	0.388	0.388	0.000	0.000	0.000	0.000
282	A	282	VAL	0	-0.011	-0.006	20.821	-0.729	-0.729	0.000	0.000	0.000	0.000
283	A	283	ILE	0	0.037	0.022	19.696	0.681	0.681	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.002	-0.008	21.021	-0.489	-0.489	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.812	0.907	21.778	11.734	11.734	0.000	0.000	0.000	0.000
286	A	286	GLN	0	-0.050	-0.033	15.143	0.692	0.692	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.010	0.009	19.157	0.765	0.765	0.000	0.000	0.000	0.000
288	A	288	ARG	1	0.775	0.873	17.392	15.219	15.219	0.000	0.000	0.000	0.000
289	A	289	ASN	0	-0.029	-0.026	20.924	0.297	0.297	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.015	0.010	23.713	0.442	0.442	0.000	0.000	0.000	0.000
291	A	291	SER	0	-0.025	-0.037	26.190	0.105	0.105	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.838	-0.950	29.464	-9.880	-9.880	0.000	0.000	0.000	0.000
293	A	293	ALA	0	-0.037	-0.015	31.149	0.109	0.109	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.817	-0.888	29.616	-9.891	-9.891	0.000	0.000	0.000	0.000
295	A	295	ALA	0	-0.005	-0.001	27.296	-0.282	-0.282	0.000	0.000	0.000	0.000
296	A	296	MET	0	0.042	0.016	27.247	-0.462	-0.462	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.909	-0.945	29.051	-10.259	-10.259	0.000	0.000	0.000	0.000
298	A	298	TYR	0	-0.080	-0.048	23.040	-0.395	-0.395	0.000	0.000	0.000	0.000
299	A	299	VAL	0	0.017	0.023	23.980	-0.688	-0.688	0.000	0.000	0.000	0.000
300	A	300	ALA	0	-0.035	-0.020	24.512	0.353	0.353	0.000	0.000	0.000	0.000
301	A	301	GLY	0	-0.007	-0.018	26.173	0.544	0.544	0.000	0.000	0.000	0.000
302	A	302	TYR	0	0.011	0.013	26.629	-0.357	-0.357	0.000	0.000	0.000	0.000
303	A	303	THR	0	0.035	-0.005	24.399	0.136	0.136	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.012	0.016	27.674	0.107	0.107	0.000	0.000	0.000	0.000
305	A	305	CYS	0	-0.032	-0.023	24.066	-0.292	-0.292	0.000	0.000	0.000	0.000
306	A	306	ASN	0	0.045	0.013	26.405	0.476	0.476	0.000	0.000	0.000	0.000
307	A	307	ASP	-1	-0.730	-0.853	23.360	-13.852	-13.852	0.000	0.000	0.000	0.000
308	A	308	TYR	0	-0.027	-0.031	25.671	0.402	0.402	0.000	0.000	0.000	0.000
309	A	309	ALA	0	-0.006	-0.003	25.484	-0.547	-0.547	0.000	0.000	0.000	0.000
310	A	310	ILE	0	0.004	-0.001	26.434	0.416	0.416	0.000	0.000	0.000	0.000
311	A	311	ARG	1	0.913	0.947	28.265	8.635	8.635	0.000	0.000	0.000	0.000
312	A	312	ASP	-1	-0.784	-0.891	30.600	-9.636	-9.636	0.000	0.000	0.000	0.000
313	A	313	TYR	0	-0.032	-0.027	25.711	-0.112	-0.112	0.000	0.000	0.000	0.000
314	A	314	LEU	0	0.009	0.022	26.076	-0.527	-0.527	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.802	-0.884	25.387	-11.502	-11.502	0.000	0.000	0.000	0.000
316	A	316	ASN	0	-0.087	-0.054	26.860	-0.163	-0.163	0.000	0.000	0.000	0.000
317	A	317	TYR	0	0.034	-0.029	23.176	0.057	0.057	0.000	0.000	0.000	0.000
318	A	318	TYR	0	-0.021	-0.016	17.224	-0.633	-0.633	0.000	0.000	0.000	0.000
319	A	319	ARG	1	0.882	0.973	21.510	10.558	10.558	0.000	0.000	0.000	0.000
320	A	320	PRO	0	-0.011	-0.009	22.576	0.374	0.374	0.000	0.000	0.000	0.000
321	A	321	ASN	0	0.110	0.040	20.506	-0.309	-0.309	0.000	0.000	0.000	0.000
322	A	322	LEU	0	0.059	0.011	14.225	0.427	0.427	0.000	0.000	0.000	0.000
323	A	323	ARG	1	0.878	0.968	18.873	12.778	12.778	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.047	-0.017	21.546	0.569	0.569	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.815	0.879	21.156	12.469	12.469	0.000	0.000	0.000	0.000
326	A	326	SER	0	-0.046	-0.023	16.696	-0.974	-0.974	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.903	0.975	18.087	12.540	12.540	0.000	0.000	0.000	0.000
328	A	328	ASP	-1	-0.732	-0.829	17.289	-17.175	-17.175	0.000	0.000	0.000	0.000
329	A	329	GLY	0	-0.026	-0.001	19.736	0.741	0.741	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.047	-0.015	21.745	0.742	0.742	0.000	0.000	0.000	0.000
331	A	331	THR	0	0.032	0.018	21.178	0.240	0.240	0.000	0.000	0.000	0.000
332	A	332	PRO	0	-0.007	0.002	22.797	-0.383	-0.383	0.000	0.000	0.000	0.000
333	A	333	MET	0	0.001	-0.004	20.902	-0.143	-0.143	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.024	0.011	25.025	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	335	SER	0	0.010	-0.005	24.040	-0.280	-0.280	0.000	0.000	0.000	0.000
336	A	336	THR	0	-0.025	-0.013	25.048	-0.200	-0.200	0.000	0.000	0.000	0.000
337	A	337	ILE	0	0.013	0.013	23.108	-0.197	-0.197	0.000	0.000	0.000	0.000
338	A	338	VAL	0	-0.021	0.006	27.634	0.237	0.237	0.000	0.000	0.000	0.000
339	A	339	PRO	0	0.000	-0.005	30.026	-0.191	-0.191	0.000	0.000	0.000	0.000
340	A	340	LYS	1	0.920	0.952	29.337	10.898	10.898	0.000	0.000	0.000	0.000
341	A	341	GLU	-1	-0.889	-0.942	31.936	-9.829	-9.829	0.000	0.000	0.000	0.000
342	A	342	ALA	0	-0.080	-0.035	34.577	0.314	0.314	0.000	0.000	0.000	0.000
343	A	343	ILE	0	-0.043	-0.021	33.277	0.173	0.173	0.000	0.000	0.000	0.000
344	A	344	PRO	0	-0.033	-0.013	35.714	-0.097	-0.097	0.000	0.000	0.000	0.000
345	A	345	ASP	-1	-0.802	-0.916	37.132	-8.430	-8.430	0.000	0.000	0.000	0.000
346	A	346	PRO	0	-0.022	-0.003	32.388	0.038	0.038	0.000	0.000	0.000	0.000
347	A	347	HIS	0	-0.010	0.005	33.245	-0.468	-0.468	0.000	0.000	0.000	0.000
348	A	348	ASN	0	-0.025	-0.009	36.235	0.269	0.269	0.000	0.000	0.000	0.000
349	A	349	LEU	0	-0.017	0.014	34.079	0.102	0.102	0.000	0.000	0.000	0.000
350	A	350	THR	0	-0.043	-0.039	37.341	-0.038	-0.038	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.029	-0.005	32.455	-0.195	-0.195	0.000	0.000	0.000	0.000
352	A	352	ARG	1	0.835	0.900	36.100	7.998	7.998	0.000	0.000	0.000	0.000
353	A	353	THR	0	0.014	-0.004	34.622	-0.344	-0.344	0.000	0.000	0.000	0.000
354	A	354	PHE	0	-0.041	-0.023	36.742	0.293	0.293	0.000	0.000	0.000	0.000
355	A	355	VAL	0	0.022	0.012	37.002	-0.284	-0.284	0.000	0.000	0.000	0.000
356	A	356	ASN	0	-0.033	-0.032	39.208	0.119	0.119	0.000	0.000	0.000	0.000
357	A	357	GLY	0	-0.009	-0.001	41.035	0.200	0.200	0.000	0.000	0.000	0.000
358	A	358	GLU	-1	-0.886	-0.925	42.940	-7.201	-7.201	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.045	-0.019	40.791	-0.198	-0.198	0.000	0.000	0.000	0.000
360	A	360	ARG	1	0.823	0.899	39.296	8.041	8.041	0.000	0.000	0.000	0.000
361	A	361	GLN	0	-0.036	-0.007	33.292	-0.024	-0.024	0.000	0.000	0.000	0.000
362	A	362	GLN	0	0.017	-0.002	38.810	0.047	0.047	0.000	0.000	0.000	0.000
363	A	363	GLY	0	0.017	0.023	38.304	0.090	0.090	0.000	0.000	0.000	0.000
364	A	364	THR	0	0.023	0.017	38.324	-0.095	-0.095	0.000	0.000	0.000	0.000
365	A	365	THR	0	0.005	-0.032	33.404	0.015	0.015	0.000	0.000	0.000	0.000
366	A	366	ALA	0	0.011	0.012	35.791	-0.120	-0.120	0.000	0.000	0.000	0.000
367	A	367	ASP	-1	-0.973	-0.978	37.685	-7.890	-7.890	0.000	0.000	0.000	0.000
368	A	368	LEU	0	-0.017	-0.008	30.985	-0.173	-0.173	0.000	0.000	0.000	0.000
369	A	369	ILE	0	-0.065	-0.027	33.019	0.181	0.181	0.000	0.000	0.000	0.000
370	A	370	PHE	0	-0.012	-0.007	29.662	0.021	0.021	0.000	0.000	0.000	0.000
371	A	371	SER	0	0.026	0.016	30.843	-0.284	-0.284	0.000	0.000	0.000	0.000
372	A	372	VAL	0	0.043	0.009	27.665	-0.392	-0.392	0.000	0.000	0.000	0.000
373	A	373	PRO	0	-0.024	-0.029	27.784	-0.450	-0.450	0.000	0.000	0.000	0.000
374	A	374	PHE	0	0.026	0.029	28.278	-0.419	-0.419	0.000	0.000	0.000	0.000
375	A	375	LEU	0	-0.017	-0.013	25.041	-0.424	-0.424	0.000	0.000	0.000	0.000
376	A	376	ILE	0	-0.019	-0.007	23.567	-0.667	-0.667	0.000	0.000	0.000	0.000
377	A	377	ALA	0	0.004	0.005	23.519	-0.519	-0.519	0.000	0.000	0.000	0.000
378	A	378	TYR	0	-0.031	-0.048	23.079	-0.584	-0.584	0.000	0.000	0.000	0.000
379	A	379	LEU	0	0.001	-0.004	19.269	-0.395	-0.395	0.000	0.000	0.000	0.000
380	A	380	SER	0	-0.044	-0.005	20.001	-0.503	-0.503	0.000	0.000	0.000	0.000
381	A	381	GLU	-1	-0.888	-0.937	21.222	-13.465	-13.465	0.000	0.000	0.000	0.000
382	A	382	PHE	0	-0.005	-0.005	17.565	-0.321	-0.321	0.000	0.000	0.000	0.000
383	A	383	MET	0	-0.060	-0.028	13.848	-0.895	-0.895	0.000	0.000	0.000	0.000
384	A	384	THR	0	-0.054	-0.057	14.232	1.079	1.079	0.000	0.000	0.000	0.000
385	A	385	LEU	0	-0.007	0.019	14.831	-1.377	-1.377	0.000	0.000	0.000	0.000
386	A	386	ASN	0	-0.017	-0.034	13.426	0.524	0.524	0.000	0.000	0.000	0.000
387	A	387	PRO	0	-0.006	-0.011	16.312	0.226	0.226	0.000	0.000	0.000	0.000
388	A	388	GLY	0	0.057	0.035	16.552	-1.228	-1.228	0.000	0.000	0.000	0.000
389	A	389	ASP	-1	-0.791	-0.862	14.472	-22.121	-22.121	0.000	0.000	0.000	0.000
390	A	390	MET	0	-0.046	-0.016	16.773	1.409	1.409	0.000	0.000	0.000	0.000
391	A	391	ILE	0	0.019	0.006	19.171	-0.609	-0.609	0.000	0.000	0.000	0.000
392	A	392	ALA	0	-0.004	0.009	21.904	0.579	0.579	0.000	0.000	0.000	0.000
393	A	393	THR	0	-0.013	-0.037	23.951	-0.028	-0.028	0.000	0.000	0.000	0.000
394	A	394	GLY	0	0.064	0.039	26.886	0.311	0.311	0.000	0.000	0.000	0.000
395	A	395	THR	0	-0.042	-0.035	28.411	0.274	0.274	0.000	0.000	0.000	0.000
396	A	396	PRO	0	0.013	0.023	31.393	0.132	0.132	0.000	0.000	0.000	0.000
397	A	397	LYS	1	0.947	0.972	35.250	7.469	7.469	0.000	0.000	0.000	0.000
398	A	398	GLY	0	-0.017	-0.018	37.815	0.092	0.092	0.000	0.000	0.000	0.000
399	A	399	LEU	0	0.016	0.024	32.875	-0.005	-0.005	0.000	0.000	0.000	0.000
400	A	400	SER	0	-0.055	-0.043	36.023	0.289	0.289	0.000	0.000	0.000	0.000
401	A	401	ASP	-1	-0.797	-0.883	35.820	-9.070	-9.070	0.000	0.000	0.000	0.000
402	A	402	VAL	0	-0.009	0.004	33.337	0.190	0.190	0.000	0.000	0.000	0.000
403	A	403	VAL	0	-0.009	0.003	34.843	-0.242	-0.242	0.000	0.000	0.000	0.000
404	A	404	PRO	0	-0.048	-0.044	34.065	-0.030	-0.030	0.000	0.000	0.000	0.000
405	A	405	GLY	0	-0.028	-0.006	35.764	0.265	0.265	0.000	0.000	0.000	0.000
406	A	406	ASP	-1	-0.813	-0.884	36.179	-8.171	-8.171	0.000	0.000	0.000	0.000
407	A	407	GLU	-1	-0.955	-0.984	35.360	-8.837	-8.837	0.000	0.000	0.000	0.000
408	A	408	VAL	0	-0.013	-0.001	32.992	0.243	0.243	0.000	0.000	0.000	0.000
409	A	409	VAL	0	-0.036	-0.024	33.894	-0.201	-0.201	0.000	0.000	0.000	0.000
410	A	410	VAL	0	0.018	0.011	30.327	0.189	0.189	0.000	0.000	0.000	0.000
411	A	411	GLU	-1	-0.934	-0.988	33.811	-8.214	-8.214	0.000	0.000	0.000	0.000
412	A	412	VAL	0	0.027	0.008	31.654	0.033	0.033	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.823	-0.895	34.709	-7.886	-7.886	0.000	0.000	0.000	0.000
414	A	414	GLY	0	-0.005	-0.007	36.102	-0.145	-0.145	0.000	0.000	0.000	0.000
415	A	415	VAL	0	-0.036	-0.011	30.458	-0.110	-0.110	0.000	0.000	0.000	0.000
416	A	416	GLY	0	-0.001	-0.006	32.194	-0.250	-0.250	0.000	0.000	0.000	0.000
417	A	417	ARG	1	0.929	0.972	33.554	8.610	8.610	0.000	0.000	0.000	0.000
418	A	418	LEU	0	-0.036	-0.004	27.792	-0.112	-0.112	0.000	0.000	0.000	0.000
419	A	419	VAL	0	-0.027	-0.010	32.000	0.178	0.178	0.000	0.000	0.000	0.000
420	A	420	ASN	0	0.033	0.012	27.843	-0.181	-0.181	0.000	0.000	0.000	0.000
421	A	421	ARG	1	0.881	0.936	31.075	9.859	9.859	0.000	0.000	0.000	0.000
422	A	422	ILE	0	0.038	0.030	31.152	-0.361	-0.361	0.000	0.000	0.000	0.000
423	A	423	VAL	0	0.008	0.000	29.697	0.340	0.340	0.000	0.000	0.000	0.000
424	A	424	SER	0	0.047	0.018	31.216	-0.229	-0.229	0.000	0.000	0.000	0.000
425	A	425	GLU	-1	-0.823	-0.933	27.935	-10.994	-10.994	0.000	0.000	0.000	0.000
426	A	426	GLU	-1	-0.926	-0.948	30.018	-9.268	-9.268	0.000	0.000	0.000	0.000
427	A	427	THR	0	-0.073	-0.041	32.619	0.204	0.204	0.000	0.000	0.000	0.000
428	A	428	ALA	0	-0.047	-0.027	27.464	0.018	0.018	0.000	0.000	0.000	0.000
429	A	429	LYS	0	-0.080	-0.014	27.326	-0.997	-0.997	0.000	0.000	0.000	0.000

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