FMO DATABASE

FMODB ID: 9L7V2

Calculation Name: 2AKZ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion | 2-amino-2-hydroxymethyl-propane-1,3-diol | fluoride ion

Ligand 3-letter code: PO4 | TRS | F

Ligand of Interest (LOI):

PDB ID: 2AKZ

Chain ID: A

ChEMBL ID:

UniProt ID: P09104

Base Structure: X-ray

Registration Date: 2025-09-02

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	435
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8023272.140044
FMO2-HF: Nuclear repulsion	7856735.890692
FMO2-HF: Total energy	-166536.249352
FMO2-MP2: Total energy	-167023.393236

3D Structure

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:SER)

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

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.
-265.839	-256.896	7.247	-8.137	-8.046	-0.071

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.807 / q_NPA : 0.903

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	GLU	-1	-0.934	-0.963	3.024	-51.443	-48.510	0.160	-1.399	-1.693	-0.008
4	A	4	LYS	1	0.861	0.920	4.774	28.398	28.503	-0.001	-0.008	-0.095	0.000
25	A	25	THR	0	0.046	0.012	4.057	-4.237	-4.091	-0.001	-0.049	-0.096	0.000
77	A	77	ILE	0	-0.051	0.005	4.162	-5.572	-5.389	-0.001	-0.016	-0.165	0.000
78	A	78	SER	0	-0.049	-0.049	4.294	-5.042	-4.849	-0.001	-0.028	-0.163	0.000
80	A	80	GLY	0	-0.034	-0.012	3.058	1.892	2.202	0.160	-0.160	-0.311	0.000
81	A	81	LEU	0	-0.010	-0.008	2.525	-16.553	-13.465	1.396	-2.156	-2.327	-0.024
82	A	82	SER	0	-0.012	-0.014	2.185	-25.036	-23.012	5.528	-4.445	-3.106	-0.039
83	A	83	VAL	0	0.046	0.016	3.339	7.991	7.962	0.008	0.138	-0.116	0.000
124	A	124	GLU	-1	-0.930	-0.968	4.573	-50.667	-50.677	-0.001	-0.014	0.026	0.000
5	A	5	ILE	0	0.058	0.035	8.243	-1.087	-1.087	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.060	-0.046	10.808	0.870	0.870	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.058	0.046	14.595	0.087	0.087	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.722	0.814	17.300	16.932	16.932	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.727	-0.832	20.888	-11.410	-11.410	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.013	0.000	23.397	0.096	0.096	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.053	-0.033	26.064	0.257	0.257	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.748	-0.880	28.581	-10.446	-10.446	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.051	-0.021	29.829	0.288	0.288	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.775	0.876	32.679	9.682	9.682	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.044	-0.011	33.523	0.273	0.273	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.058	-0.035	32.201	0.256	0.256	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.017	-0.004	28.365	-0.260	-0.260	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.002	-0.007	24.842	0.090	0.090	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.004	0.004	19.529	-0.078	-0.078	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.821	-0.899	19.174	-15.390	-15.390	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.032	-0.022	13.625	-0.179	-0.179	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.748	-0.811	14.423	-18.471	-18.471	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.001	-0.012	6.821	-0.740	-0.740	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.020	-0.013	8.758	2.169	2.169	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.052	0.034	5.149	6.103	6.103	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.811	0.918	6.798	37.512	37.512	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.012	-0.008	8.756	3.631	3.631	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.082	-0.027	9.749	-2.484	-2.484	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.005	0.002	8.494	2.042	2.042	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.871	0.907	12.747	16.542	16.542	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.027	-0.014	16.049	0.400	0.400	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.009	0.011	17.881	-0.211	-0.211	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.016	0.010	20.361	0.021	0.021	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.020	0.023	22.710	0.413	0.413	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.058	-0.075	26.295	-0.056	-0.056	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.032	0.006	29.099	0.199	0.199	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.082	-0.044	32.105	0.019	0.019	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.038	0.004	35.802	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.085	-0.052	32.303	-0.331	-0.331	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.087	0.064	34.558	0.175	0.175	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.071	-0.052	33.867	-0.287	-0.287	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.105	-0.076	33.013	-0.100	-0.100	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.740	-0.833	29.452	-10.628	-10.628	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.051	-0.021	25.109	0.072	0.072	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.023	-0.010	26.676	0.077	0.077	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.741	-0.831	25.829	-11.535	-11.535	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.023	-0.010	23.807	0.479	0.479	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.786	0.872	26.581	10.603	10.603	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.811	-0.915	27.766	-11.221	-11.221	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.039	-0.024	30.207	0.156	0.156	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.870	-0.949	33.357	-8.624	-8.624	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.962	0.960	35.192	7.499	7.499	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.058	-0.012	37.898	0.295	0.295	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.802	0.877	28.856	10.751	10.751	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.033	0.009	30.813	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.013	0.006	35.090	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.018	-0.003	35.147	0.110	0.110	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.920	0.966	32.334	8.724	8.724	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.036	0.031	29.706	-0.256	-0.256	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.028	0.012	24.749	0.077	0.077	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.015	0.001	24.123	-0.587	-0.587	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.904	0.958	23.280	10.044	10.044	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.037	0.026	21.635	-0.445	-0.445	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.035	-0.016	19.586	-0.917	-0.917	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.892	-0.949	18.564	-14.689	-14.689	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.026	-0.003	18.603	-1.032	-1.032	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.008	0.006	13.922	-1.119	-1.119	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.015	-0.012	14.211	-2.455	-2.455	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.043	-0.028	14.715	-0.753	-0.753	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.040	-0.013	15.263	0.232	0.232	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.010	0.000	11.768	-1.122	-1.122	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.002	0.007	10.053	-2.238	-2.238	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.001	0.005	8.667	-3.298	-3.298	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.014	0.029	8.916	-1.925	-1.925	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.036	0.004	7.275	-1.841	-1.841	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.045	-0.027	5.526	0.518	0.518	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.003	0.005	5.697	5.130	5.130	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.916	-0.943	7.096	-24.736	-24.736	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.014	-0.022	8.773	-0.992	-0.992	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.874	-0.931	11.039	-17.548	-17.548	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.829	0.900	9.570	25.512	25.512	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.001	-0.008	5.560	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.684	-0.787	9.870	-20.356	-20.356	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.007	0.007	13.515	1.289	1.289	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.028	0.024	9.448	0.688	0.688	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.043	-0.014	12.456	0.604	0.604	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.025	-0.005	14.942	1.172	1.172	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.952	-0.980	16.328	-17.243	-17.243	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.033	-0.003	13.707	0.711	0.711	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.756	-0.858	17.318	-12.953	-12.953	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.006	-0.015	20.115	0.670	0.670	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.119	-0.064	22.343	0.849	0.849	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.831	-0.907	24.423	-10.604	-10.604	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.021	-0.018	25.881	-0.313	-0.313	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.805	0.893	20.189	14.398	14.398	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.010	-0.023	23.721	0.074	0.074	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.781	0.915	20.881	14.364	14.364	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.008	-0.040	16.998	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.050	0.022	21.363	0.027	0.027	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.034	0.010	21.173	-0.882	-0.882	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.005	-0.020	21.115	-0.722	-0.722	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.003	0.002	18.570	-0.527	-0.527	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.013	-0.007	16.304	-1.056	-1.056	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.030	0.023	16.022	-1.293	-1.293	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.031	0.016	16.883	-0.567	-0.567	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.001	-0.012	11.372	-1.034	-1.034	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.040	-0.035	12.388	-1.365	-1.365	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.028	0.003	13.374	-0.862	-0.862	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.019	-0.004	12.616	-0.324	-0.324	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.013	-0.011	7.937	-2.346	-2.346	0.000	0.000	0.000	0.000
118	A	118	CYS	0	0.026	0.037	9.837	-1.285	-1.285	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.824	0.895	12.379	18.222	18.222	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.016	0.010	7.483	0.009	0.009	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.006	-0.015	8.120	-1.999	-1.999	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.011	-0.001	9.067	0.616	0.616	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.054	0.030	9.985	0.741	0.741	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.884	0.939	7.987	26.460	26.460	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.964	-0.975	11.037	-21.872	-21.872	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.040	-0.017	13.075	1.815	1.815	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.036	0.028	15.097	-0.898	-0.898	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.022	-0.013	15.111	-0.472	-0.472	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.009	-0.043	17.046	-0.343	-0.343	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.844	0.927	18.656	14.068	14.068	0.000	0.000	0.000	0.000
132	A	132	HIS	0	-0.043	-0.018	11.291	-1.067	-1.067	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.003	-0.011	15.829	-0.147	-0.147	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.034	0.019	18.041	0.270	0.270	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.063	-0.027	15.575	-0.634	-0.634	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.050	-0.025	12.781	0.132	0.132	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.029	0.029	16.940	0.323	0.323	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.035	0.002	20.212	0.759	0.759	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.067	-0.046	22.040	0.919	0.919	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.023	-0.009	23.182	-0.673	-0.673	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.849	-0.932	25.477	-11.201	-11.201	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.020	-0.014	22.960	0.206	0.206	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.008	0.010	27.502	0.422	0.422	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.006	-0.001	28.993	-0.326	-0.326	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.032	-0.003	29.575	0.358	0.358	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.010	-0.005	32.519	0.107	0.107	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.052	-0.016	34.329	-0.169	-0.169	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.044	0.002	35.356	0.306	0.306	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.016	-0.020	36.042	-0.142	-0.142	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.002	-0.014	37.782	0.491	0.491	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.018	-0.005	39.572	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.044	-0.010	42.744	0.161	0.161	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.039	-0.015	40.078	-0.223	-0.223	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.075	0.027	43.344	0.206	0.206	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.010	0.003	43.137	-0.187	-0.187	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.059	-0.076	40.085	0.211	0.211	0.000	0.000	0.000	0.000
157	A	157	HIS	0	0.009	0.023	36.564	-0.090	-0.090	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.003	-0.010	40.435	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.023	0.003	43.903	0.093	0.093	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.064	-0.045	46.982	0.082	0.082	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.847	0.909	49.093	5.737	5.737	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.041	0.002	47.370	-0.045	-0.045	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.032	0.030	47.525	-0.163	-0.163	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.013	0.008	45.387	-0.141	-0.141	0.000	0.000	0.000	0.000
165	A	165	GLN	0	0.033	0.046	37.598	0.070	0.070	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.828	-0.909	37.141	-8.779	-8.779	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.029	0.009	41.885	0.109	0.109	0.000	0.000	0.000	0.000
168	A	168	MET	0	-0.049	-0.025	38.120	-0.127	-0.127	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.007	0.010	41.402	0.186	0.186	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.049	0.020	38.852	-0.255	-0.255	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.033	-0.004	39.207	0.190	0.190	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.016	-0.005	40.744	-0.136	-0.136	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.004	0.009	41.823	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.003	0.005	39.927	0.149	0.149	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.876	-0.929	40.878	-7.337	-7.337	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.042	-0.021	36.375	-0.154	-0.154	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.041	0.009	32.573	0.102	0.102	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.755	0.830	30.851	9.908	9.908	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.871	-0.926	36.591	-7.382	-7.382	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.029	0.011	36.994	0.169	0.169	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.040	-0.007	34.685	0.039	0.039	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.822	0.898	37.889	7.209	7.209	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.017	0.007	41.264	0.149	0.149	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.052	0.026	40.450	0.147	0.147	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.030	-0.024	40.499	0.109	0.109	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.819	-0.871	42.254	-6.809	-6.809	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.039	0.036	45.100	0.181	0.181	0.000	0.000	0.000	0.000
188	A	188	TYR	0	0.004	-0.002	42.538	0.129	0.129	0.000	0.000	0.000	0.000
189	A	189	HIS	0	0.004	-0.020	42.976	0.187	0.187	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.051	-0.025	47.225	0.210	0.210	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.006	0.003	46.171	0.148	0.148	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.922	0.979	46.689	6.955	6.955	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.049	-0.029	49.782	0.116	0.116	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.038	0.021	52.625	0.107	0.107	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.014	0.006	49.279	0.112	0.112	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.811	0.893	53.392	5.982	5.982	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.922	-0.954	54.980	-5.614	-5.614	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.795	0.898	56.802	5.773	5.773	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.081	-0.077	54.852	0.114	0.114	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.050	0.045	56.514	0.053	0.053	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.907	0.941	53.680	5.572	5.572	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.901	-0.947	52.193	-5.979	-5.979	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.057	0.045	51.678	-0.140	-0.140	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.080	-0.053	49.473	-0.117	-0.117	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.051	-0.034	46.991	-0.194	-0.194	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.026	-0.010	41.589	0.044	0.044	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.049	0.031	41.840	0.038	0.038	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.839	-0.923	36.498	-8.665	-8.665	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.830	-0.911	34.933	-9.421	-9.421	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.007	0.000	37.136	-0.075	-0.075	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.048	0.028	39.541	0.165	0.165	0.000	0.000	0.000	0.000
212	A	212	PHE	0	-0.034	-0.028	42.125	0.010	0.010	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.029	0.013	45.167	-0.042	-0.042	0.000	0.000	0.000	0.000
214	A	214	PRO	0	0.018	0.025	46.931	0.123	0.123	0.000	0.000	0.000	0.000
215	A	215	ASN	0	0.008	-0.006	50.679	-0.098	-0.098	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.012	-0.005	50.892	0.147	0.147	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.027	-0.019	52.481	-0.077	-0.077	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.757	-0.849	52.568	-6.144	-6.144	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.028	-0.021	49.367	-0.169	-0.169	0.000	0.000	0.000	0.000
220	A	220	SER	0	0.023	-0.012	50.977	-0.055	-0.055	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.765	-0.838	53.607	-5.784	-5.784	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.014	-0.006	48.629	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.001	-0.004	47.888	-0.085	-0.085	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.895	-0.931	50.612	-5.781	-5.781	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.039	-0.021	51.210	0.008	0.008	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.010	-0.015	46.540	-0.037	-0.037	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.910	0.964	49.442	5.803	5.803	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.854	-0.935	51.901	-5.767	-5.767	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.051	-0.025	49.404	0.018	0.018	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.010	-0.004	47.010	-0.070	-0.070	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.851	-0.895	49.993	-6.035	-6.035	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.871	0.943	53.635	5.953	5.953	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.070	-0.036	49.275	0.034	0.034	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.019	0.003	50.967	-0.042	-0.042	0.000	0.000	0.000	0.000
235	A	235	TYR	0	-0.064	-0.073	47.192	-0.024	-0.024	0.000	0.000	0.000	0.000
236	A	236	THR	0	-0.012	-0.048	48.761	-0.114	-0.114	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.987	-0.984	49.875	-6.269	-6.269	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.740	0.852	44.753	7.053	7.053	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.048	-0.015	43.819	-0.236	-0.236	0.000	0.000	0.000	0.000
240	A	240	VAL	0	0.017	0.024	43.660	0.175	0.175	0.000	0.000	0.000	0.000
241	A	241	ILE	0	0.001	-0.006	44.346	-0.151	-0.151	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.017	-0.007	41.684	-0.032	-0.032	0.000	0.000	0.000	0.000
243	A	243	MET	0	-0.041	-0.018	42.488	0.149	0.149	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.799	-0.902	38.044	-8.503	-8.503	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.051	-0.023	40.802	0.163	0.163	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.062	0.023	39.552	0.102	0.102	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.012	0.013	40.969	0.083	0.083	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.013	-0.026	39.390	0.227	0.227	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.846	-0.883	39.989	-7.971	-7.971	0.000	0.000	0.000	0.000
250	A	250	PHE	0	-0.072	-0.025	43.048	0.174	0.174	0.000	0.000	0.000	0.000
251	A	251	TYR	0	0.041	0.033	45.035	0.288	0.288	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.799	0.884	45.858	6.787	6.787	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.891	-0.955	50.022	-6.091	-6.091	0.000	0.000	0.000	0.000
254	A	254	GLY	0	-0.010	0.007	50.366	0.126	0.126	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.796	0.902	51.466	5.739	5.739	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.014	-0.018	46.183	-0.163	-0.163	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.776	-0.863	50.222	-5.962	-5.962	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.035	0.004	49.902	-0.100	-0.100	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.760	-0.866	51.983	-5.907	-5.907	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.036	-0.001	44.699	0.073	0.073	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.782	0.912	45.798	6.922	6.922	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.085	-0.063	50.209	0.080	0.080	0.000	0.000	0.000	0.000
263	A	263	PRO	0	-0.034	-0.024	53.565	-0.035	-0.035	0.000	0.000	0.000	0.000
264	A	264	THR	0	0.013	0.011	53.050	0.049	0.049	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.824	-0.888	55.142	-5.296	-5.296	0.000	0.000	0.000	0.000
266	A	266	PRO	0	0.005	-0.013	56.526	-0.020	-0.020	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.134	-0.074	57.704	0.025	0.025	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.775	0.842	53.533	5.946	5.946	0.000	0.000	0.000	0.000
269	A	269	TYR	0	-0.040	0.010	53.558	-0.069	-0.069	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.021	-0.011	53.119	0.136	0.136	0.000	0.000	0.000	0.000
271	A	271	THR	0	0.004	-0.033	53.753	-0.107	-0.107	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.111	0.047	51.031	-0.028	-0.028	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.819	-0.890	51.751	-5.907	-5.907	0.000	0.000	0.000	0.000
274	A	274	GLN	0	-0.004	0.004	54.579	-0.027	-0.027	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.018	0.021	48.230	0.051	0.051	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.048	0.028	50.787	-0.071	-0.071	0.000	0.000	0.000	0.000
277	A	277	ALA	0	-0.049	-0.030	51.774	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.004	0.010	52.376	0.028	0.028	0.000	0.000	0.000	0.000
279	A	279	TYR	0	0.003	-0.025	47.109	-0.029	-0.029	0.000	0.000	0.000	0.000
280	A	280	GLN	0	-0.012	-0.015	51.009	-0.038	-0.038	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.861	-0.916	53.347	-5.555	-5.555	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.002	-0.032	49.627	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.006	-0.004	48.679	-0.048	-0.048	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.658	0.818	51.396	5.605	5.605	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.839	-0.884	54.962	-5.532	-5.532	0.000	0.000	0.000	0.000
286	A	286	TYR	0	-0.059	-0.057	51.112	0.019	0.019	0.000	0.000	0.000	0.000
287	A	287	PRO	0	0.025	0.028	49.185	-0.035	-0.035	0.000	0.000	0.000	0.000
288	A	288	VAL	0	-0.004	-0.010	45.682	-0.174	-0.174	0.000	0.000	0.000	0.000
289	A	289	VAL	0	0.025	0.006	42.519	0.046	0.046	0.000	0.000	0.000	0.000
290	A	290	SER	0	0.005	-0.005	39.932	-0.188	-0.188	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.019	-0.003	42.327	0.078	0.078	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.764	-0.880	35.911	-8.995	-8.995	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.722	-0.867	37.993	-8.321	-8.321	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.005	0.004	40.656	0.145	0.145	0.000	0.000	0.000	0.000
295	A	295	PHE	0	0.013	-0.010	43.423	0.274	0.274	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.715	-0.872	42.503	-7.746	-7.746	0.000	0.000	0.000	0.000
297	A	297	GLN	0	0.002	0.016	38.075	-0.230	-0.230	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.796	-0.893	39.826	-8.129	-8.129	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.839	-0.896	42.328	-6.537	-6.537	0.000	0.000	0.000	0.000
300	A	300	TRP	0	-0.008	-0.022	37.251	0.055	0.055	0.000	0.000	0.000	0.000
301	A	301	ALA	0	-0.005	0.004	44.193	0.033	0.033	0.000	0.000	0.000	0.000
302	A	302	ALA	0	-0.014	0.000	47.482	0.080	0.080	0.000	0.000	0.000	0.000
303	A	303	TRP	0	-0.038	-0.016	39.434	0.038	0.038	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.021	-0.007	44.332	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.765	0.877	45.857	6.055	6.055	0.000	0.000	0.000	0.000
306	A	306	PHE	0	-0.004	-0.003	46.161	0.131	0.131	0.000	0.000	0.000	0.000
307	A	307	THR	0	0.018	-0.012	42.691	0.055	0.055	0.000	0.000	0.000	0.000
308	A	308	ALA	0	-0.054	-0.018	45.867	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	ASN	0	-0.119	-0.068	48.445	0.240	0.240	0.000	0.000	0.000	0.000
310	A	310	VAL	0	0.011	0.019	46.335	0.103	0.103	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.011	0.015	47.555	-0.073	-0.073	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.019	0.001	44.884	-0.126	-0.126	0.000	0.000	0.000	0.000
313	A	313	GLN	0	-0.018	-0.027	37.367	-0.156	-0.156	0.000	0.000	0.000	0.000
314	A	314	ILE	0	0.003	0.003	41.144	0.090	0.090	0.000	0.000	0.000	0.000
315	A	315	VAL	0	0.001	-0.011	35.383	-0.134	-0.134	0.000	0.000	0.000	0.000
316	A	316	GLY	0	0.062	0.018	36.431	0.194	0.194	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.804	-0.911	33.019	-9.921	-9.921	0.000	0.000	0.000	0.000
318	A	318	ASP	-1	-0.809	-0.896	33.871	-9.027	-9.027	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.072	-0.030	35.701	-0.044	-0.044	0.000	0.000	0.000	0.000
320	A	320	THR	0	-0.016	-0.022	32.402	-0.088	-0.088	0.000	0.000	0.000	0.000
321	A	321	VAL	0	0.010	-0.002	30.392	-0.326	-0.326	0.000	0.000	0.000	0.000
322	A	322	THR	0	-0.005	-0.004	25.397	-0.467	-0.467	0.000	0.000	0.000	0.000
323	A	323	ASN	0	0.032	0.009	26.532	-0.513	-0.513	0.000	0.000	0.000	0.000
324	A	324	PRO	0	0.063	0.016	25.426	0.444	0.444	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.839	0.920	28.669	10.971	10.971	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.746	0.885	31.228	9.099	9.099	0.000	0.000	0.000	0.000
327	A	327	ILE	0	0.008	0.008	28.955	0.296	0.296	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.865	-0.933	31.820	-9.524	-9.524	0.000	0.000	0.000	0.000
329	A	329	ARG	1	0.870	0.931	34.166	8.141	8.141	0.000	0.000	0.000	0.000
330	A	330	ALA	0	-0.003	-0.001	36.172	0.291	0.291	0.000	0.000	0.000	0.000
331	A	331	VAL	0	-0.001	0.007	34.730	0.237	0.237	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.993	-1.005	37.791	-8.052	-8.052	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.881	-0.936	40.189	-7.267	-7.267	0.000	0.000	0.000	0.000
334	A	334	LYS	1	0.868	0.957	41.232	7.818	7.818	0.000	0.000	0.000	0.000
335	A	335	ALA	0	0.056	0.045	40.010	0.126	0.126	0.000	0.000	0.000	0.000
336	A	336	CYS	0	-0.030	-0.001	37.251	0.060	0.060	0.000	0.000	0.000	0.000
337	A	337	ASN	0	-0.036	-0.022	38.936	-0.147	-0.147	0.000	0.000	0.000	0.000
338	A	338	CYS	0	-0.034	-0.001	35.277	-0.190	-0.190	0.000	0.000	0.000	0.000
339	A	339	LEU	0	0.020	0.027	28.650	0.122	0.122	0.000	0.000	0.000	0.000
340	A	340	LEU	0	0.007	0.002	31.483	-0.146	-0.146	0.000	0.000	0.000	0.000
341	A	341	LEU	0	-0.043	-0.020	24.510	-0.215	-0.215	0.000	0.000	0.000	0.000
342	A	342	LYS	1	0.826	0.933	26.917	9.570	9.570	0.000	0.000	0.000	0.000
343	A	343	VAL	0	0.033	-0.004	21.219	-0.060	-0.060	0.000	0.000	0.000	0.000
344	A	344	ASN	0	0.011	0.002	22.792	-0.191	-0.191	0.000	0.000	0.000	0.000
345	A	345	GLN	0	-0.009	0.015	24.448	-0.159	-0.159	0.000	0.000	0.000	0.000
346	A	346	ILE	0	0.030	0.035	22.456	0.166	0.166	0.000	0.000	0.000	0.000
347	A	347	GLY	0	0.019	-0.006	21.751	-0.168	-0.168	0.000	0.000	0.000	0.000
348	A	348	SER	0	-0.071	-0.086	16.816	-0.927	-0.927	0.000	0.000	0.000	0.000
349	A	349	VAL	0	0.005	-0.002	15.674	0.867	0.867	0.000	0.000	0.000	0.000
350	A	350	THR	0	-0.009	-0.036	14.964	0.516	0.516	0.000	0.000	0.000	0.000
351	A	351	GLU	-1	-0.772	-0.833	17.544	-14.113	-14.113	0.000	0.000	0.000	0.000
352	A	352	ALA	0	0.027	0.018	20.785	0.739	0.739	0.000	0.000	0.000	0.000
353	A	353	ILE	0	-0.014	-0.005	17.455	0.573	0.573	0.000	0.000	0.000	0.000
354	A	354	GLN	0	-0.021	-0.011	19.509	0.972	0.972	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.012	0.011	23.033	0.532	0.532	0.000	0.000	0.000	0.000
356	A	356	CYS	0	-0.057	-0.020	24.835	0.575	0.575	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.857	0.940	24.320	12.941	12.941	0.000	0.000	0.000	0.000
358	A	358	LEU	0	0.059	0.035	26.598	0.351	0.351	0.000	0.000	0.000	0.000
359	A	359	ALA	0	0.012	0.006	28.948	0.456	0.456	0.000	0.000	0.000	0.000
360	A	360	GLN	0	-0.017	-0.020	27.544	0.069	0.069	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.974	-0.989	27.752	-10.980	-10.980	0.000	0.000	0.000	0.000
362	A	362	ASN	0	-0.084	-0.041	31.920	0.538	0.538	0.000	0.000	0.000	0.000
363	A	363	GLY	0	-0.045	-0.018	34.549	0.297	0.297	0.000	0.000	0.000	0.000
364	A	364	TRP	0	-0.058	-0.027	33.756	0.142	0.142	0.000	0.000	0.000	0.000
365	A	365	GLY	0	0.020	0.023	34.189	-0.171	-0.171	0.000	0.000	0.000	0.000
366	A	366	VAL	0	0.030	-0.019	28.396	-0.102	-0.102	0.000	0.000	0.000	0.000
367	A	367	MET	0	-0.037	0.014	31.543	-0.041	-0.041	0.000	0.000	0.000	0.000
368	A	368	VAL	0	-0.001	0.010	26.158	-0.148	-0.148	0.000	0.000	0.000	0.000
369	A	369	SER	0	0.005	-0.022	28.306	0.523	0.523	0.000	0.000	0.000	0.000
370	A	370	HIS	0	-0.014	0.019	27.997	-0.663	-0.663	0.000	0.000	0.000	0.000
371	A	371	ARG	1	0.714	0.823	28.305	10.628	10.628	0.000	0.000	0.000	0.000
372	A	372	SER	0	0.117	0.067	30.842	-0.119	-0.119	0.000	0.000	0.000	0.000
373	A	373	GLY	0	-0.004	0.026	31.388	0.182	0.182	0.000	0.000	0.000	0.000
374	A	374	GLU	-1	-0.810	-0.918	27.110	-12.391	-12.391	0.000	0.000	0.000	0.000
375	A	375	THR	0	0.020	-0.001	24.874	-0.037	-0.037	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.886	-0.963	24.236	-12.202	-12.202	0.000	0.000	0.000	0.000
377	A	377	ASP	-1	-0.800	-0.879	20.173	-16.297	-16.297	0.000	0.000	0.000	0.000
378	A	378	THR	0	0.039	0.002	21.921	0.447	0.447	0.000	0.000	0.000	0.000
379	A	379	PHE	0	0.009	-0.002	16.448	0.178	0.178	0.000	0.000	0.000	0.000
380	A	380	ILE	0	0.030	0.003	21.106	-0.115	-0.115	0.000	0.000	0.000	0.000
381	A	381	ALA	0	0.014	0.010	24.083	0.395	0.395	0.000	0.000	0.000	0.000
382	A	382	ASP	-1	-0.773	-0.908	20.152	-14.904	-14.904	0.000	0.000	0.000	0.000
383	A	383	LEU	0	-0.030	-0.009	20.423	-0.043	-0.043	0.000	0.000	0.000	0.000
384	A	384	VAL	0	0.000	0.000	22.446	0.103	0.103	0.000	0.000	0.000	0.000
385	A	385	VAL	0	0.003	0.014	24.605	0.245	0.245	0.000	0.000	0.000	0.000
386	A	386	GLY	0	0.044	0.017	21.865	0.110	0.110	0.000	0.000	0.000	0.000
387	A	387	LEU	0	0.006	-0.027	22.158	0.036	0.036	0.000	0.000	0.000	0.000
388	A	388	CYS	0	-0.062	-0.009	24.692	0.446	0.446	0.000	0.000	0.000	0.000
389	A	389	THR	0	-0.003	-0.016	27.403	0.310	0.310	0.000	0.000	0.000	0.000
390	A	390	GLY	0	0.013	0.018	29.944	0.335	0.335	0.000	0.000	0.000	0.000
391	A	391	GLN	0	0.000	-0.018	31.958	0.441	0.441	0.000	0.000	0.000	0.000
392	A	392	ILE	0	0.000	-0.001	28.038	-0.327	-0.327	0.000	0.000	0.000	0.000
393	A	393	LYS	1	0.810	0.909	31.896	9.244	9.244	0.000	0.000	0.000	0.000
394	A	394	THR	0	-0.006	-0.032	30.236	-0.509	-0.509	0.000	0.000	0.000	0.000
395	A	395	GLY	0	0.055	0.038	32.259	-0.067	-0.067	0.000	0.000	0.000	0.000
396	A	396	ALA	0	0.002	0.027	35.552	0.058	0.058	0.000	0.000	0.000	0.000
397	A	397	PRO	0	-0.024	-0.005	36.525	-0.284	-0.284	0.000	0.000	0.000	0.000
398	A	398	CYS	0	-0.086	-0.064	37.367	0.136	0.136	0.000	0.000	0.000	0.000
399	A	399	ARG	1	0.862	0.928	35.238	8.771	8.771	0.000	0.000	0.000	0.000
400	A	400	SER	0	0.036	0.001	31.856	-0.062	-0.062	0.000	0.000	0.000	0.000
401	A	401	GLU	-1	-0.749	-0.864	29.575	-9.897	-9.897	0.000	0.000	0.000	0.000
402	A	402	ARG	1	0.759	0.882	29.766	9.410	9.410	0.000	0.000	0.000	0.000
403	A	403	LEU	0	-0.001	-0.003	31.179	-0.195	-0.195	0.000	0.000	0.000	0.000
404	A	404	ALA	0	-0.027	0.003	26.760	-0.119	-0.119	0.000	0.000	0.000	0.000
405	A	405	LYS	1	0.814	0.900	26.176	11.591	11.591	0.000	0.000	0.000	0.000
406	A	406	TYR	0	0.025	-0.019	27.938	-0.170	-0.170	0.000	0.000	0.000	0.000
407	A	407	ASN	0	-0.003	-0.023	29.583	0.256	0.256	0.000	0.000	0.000	0.000
408	A	408	GLN	0	-0.035	-0.012	21.798	0.382	0.382	0.000	0.000	0.000	0.000
409	A	409	LEU	0	-0.001	0.002	26.528	-0.166	-0.166	0.000	0.000	0.000	0.000
410	A	410	MET	0	-0.004	0.016	28.400	0.196	0.196	0.000	0.000	0.000	0.000
411	A	411	ARG	1	0.942	0.970	25.234	12.133	12.133	0.000	0.000	0.000	0.000
412	A	412	ILE	0	0.015	0.018	23.513	-0.031	-0.031	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.754	-0.870	26.120	-9.342	-9.342	0.000	0.000	0.000	0.000
414	A	414	GLU	-1	-0.962	-0.971	28.641	-10.122	-10.122	0.000	0.000	0.000	0.000
415	A	415	GLU	-1	-0.900	-0.926	22.148	-14.106	-14.106	0.000	0.000	0.000	0.000
416	A	416	LEU	0	-0.020	0.001	25.046	-0.079	-0.079	0.000	0.000	0.000	0.000
417	A	417	GLY	0	0.010	0.005	27.622	0.194	0.194	0.000	0.000	0.000	0.000
418	A	418	ASP	-1	-0.975	-0.992	31.131	-8.806	-8.806	0.000	0.000	0.000	0.000
419	A	419	GLU	-1	-0.900	-0.943	26.147	-11.966	-11.966	0.000	0.000	0.000	0.000
420	A	420	ALA	0	-0.039	-0.022	30.596	-0.107	-0.107	0.000	0.000	0.000	0.000
421	A	421	ARG	1	0.902	0.953	31.479	9.138	9.138	0.000	0.000	0.000	0.000
422	A	422	PHE	0	0.015	0.003	32.859	-0.278	-0.278	0.000	0.000	0.000	0.000
423	A	423	ALA	0	-0.001	-0.002	34.196	0.178	0.178	0.000	0.000	0.000	0.000
424	A	424	GLY	0	0.039	0.019	35.982	0.213	0.213	0.000	0.000	0.000	0.000
425	A	425	HIS	0	0.027	-0.013	39.449	-0.126	-0.126	0.000	0.000	0.000	0.000
426	A	426	ASN	0	-0.045	-0.008	38.385	0.128	0.128	0.000	0.000	0.000	0.000
427	A	427	PHE	0	0.026	0.005	36.256	-0.215	-0.215	0.000	0.000	0.000	0.000
428	A	428	ARG	1	0.831	0.924	35.646	7.499	7.499	0.000	0.000	0.000	0.000
429	A	429	ASN	0	0.003	0.004	35.955	-0.114	-0.114	0.000	0.000	0.000	0.000
430	A	430	PRO	0	0.065	0.029	32.564	0.162	0.162	0.000	0.000	0.000	0.000
431	A	431	SER	0	0.025	0.014	32.715	-0.029	-0.029	0.000	0.000	0.000	0.000
432	A	432	VAL	0	-0.033	-0.008	34.049	0.049	0.049	0.000	0.000	0.000	0.000
433	A	433	LEU	0	-0.089	-0.023	34.984	0.228	0.228	0.000	0.000	0.000	0.000
434	A	434	HIS	0	-0.061	-0.040	34.614	-0.134	-0.134	0.000	0.000	0.000	0.000
435	A	435	HIS	0	-0.006	0.014	30.253	0.875	0.875	0.000	0.000	0.000	0.000

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