FMO DATABASE

FMODB ID: VY4M1

Calculation Name: 6L1K-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion

Ligand 3-letter code: PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6L1K

Chain ID: A

ChEMBL ID:

UniProt ID: Q8R612

Base Structure: X-ray

Registration Date: 2025-10-06

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	384
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6519785.102687
FMO2-HF: Nuclear repulsion	6367747.98255
FMO2-HF: Total energy	-152037.120137
FMO2-MP2: Total energy	-152477.754042

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-16.832	-12.04	0.198	-1.854	-3.138	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.085 / q_NPA : -0.045

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	4	PHE	0	-0.001	0.003	3.851	5.571	7.010	-0.011	-0.532	-0.896	0.000
211	A	212	SER	0	0.000	0.006	4.078	2.058	2.393	0.000	-0.058	-0.277	0.000
212	A	213	ILE	0	0.001	-0.004	3.234	-2.570	-2.225	0.005	-0.088	-0.263	-0.001
213	A	214	ASP	-1	-0.874	-0.944	3.845	-13.042	-12.748	0.000	-0.087	-0.208	0.000
263	A	264	GLY	0	-0.001	0.004	3.235	-3.509	-2.933	0.083	-0.327	-0.332	0.002
264	A	265	ARG	1	0.755	0.840	3.272	-3.870	-2.258	0.122	-0.744	-0.990	-0.003
265	A	266	VAL	0	0.005	0.011	4.443	-1.947	-1.756	-0.001	-0.018	-0.172	0.000
4	A	5	ASN	0	0.013	0.010	6.268	-1.682	-1.682	0.000	0.000	0.000	0.000
5	A	6	TYR	0	0.032	0.003	9.904	0.447	0.447	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.755	0.849	12.463	-0.245	-0.245	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.022	-0.021	16.248	0.124	0.124	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.806	-0.870	19.030	-0.119	-0.119	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.061	-0.022	22.696	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.870	0.928	24.553	0.050	0.050	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.019	0.003	24.039	0.035	0.035	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.057	-0.023	27.273	-0.045	-0.045	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.017	-0.001	28.069	0.026	0.026	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.017	-0.003	30.518	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.825	0.910	33.725	0.026	0.026	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.898	-0.946	37.347	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	18	ASN	0	0.022	0.017	35.236	0.004	0.004	0.000	0.000	0.000	0.000
18	A	19	TYR	0	0.073	0.019	38.955	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.037	0.054	40.545	0.007	0.007	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.888	-0.960	35.955	-0.066	-0.066	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.004	0.014	37.192	0.003	0.003	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.040	0.022	38.316	0.004	0.004	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.904	0.951	38.445	0.053	0.053	0.000	0.000	0.000	0.000
24	A	25	ASN	0	0.002	-0.013	33.786	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.058	0.043	35.774	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.799	0.894	37.779	0.014	0.014	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.075	-0.023	34.021	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	29	PHE	0	0.011	-0.005	30.199	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.024	0.040	34.694	0.021	0.021	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.923	0.965	37.653	-0.037	-0.037	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.876	0.926	39.928	0.028	0.028	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.024	0.009	43.042	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.011	0.007	41.387	0.004	0.004	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.873	0.942	43.020	-0.091	-0.091	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.031	-0.018	39.892	0.008	0.008	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.044	0.024	38.644	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.028	-0.017	39.101	0.006	0.006	0.000	0.000	0.000	0.000
38	A	39	HIS	0	-0.005	-0.001	35.464	0.024	0.024	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.029	-0.058	37.970	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.817	-0.897	36.333	0.331	0.331	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.012	0.000	39.434	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.848	-0.915	42.865	0.168	0.168	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.047	0.022	42.883	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.839	-0.916	43.557	0.193	0.193	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.062	-0.038	39.436	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.011	-0.011	39.228	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.886	0.951	42.202	-0.155	-0.155	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.957	0.991	45.975	-0.162	-0.162	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.064	-0.034	40.204	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.024	0.027	43.812	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.086	-0.052	38.581	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.047	-0.057	42.337	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.798	-0.920	43.908	0.088	0.088	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.887	0.954	42.774	-0.072	-0.072	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.010	0.010	39.778	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	57	ILE	0	0.011	0.009	42.599	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.047	-0.016	46.035	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.010	-0.020	41.555	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.002	-0.014	41.437	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.952	0.978	44.693	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.904	-0.958	45.301	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.077	-0.044	43.389	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.913	-0.947	46.154	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.091	-0.030	41.816	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.884	-0.938	45.805	0.070	0.070	0.000	0.000	0.000	0.000
66	A	67	PHE	0	-0.047	-0.031	44.216	0.003	0.003	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.045	0.032	44.506	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.798	-0.854	43.761	0.131	0.131	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.007	0.006	40.116	0.001	0.001	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.056	0.040	41.156	0.009	0.009	0.000	0.000	0.000	0.000
71	A	72	GLY	0	-0.005	-0.024	42.044	0.006	0.006	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.032	-0.008	35.420	0.017	0.017	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.003	0.004	37.295	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.024	-0.007	34.588	0.022	0.022	0.000	0.000	0.000	0.000
75	A	76	ASN	0	-0.036	-0.006	32.048	0.079	0.079	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.064	0.048	31.585	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.877	0.919	33.928	-0.333	-0.333	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.027	0.016	34.362	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.019	-0.009	36.625	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.005	0.015	38.370	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.019	0.012	34.177	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.060	-0.065	37.381	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.806	-0.883	39.937	0.178	0.178	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.055	0.015	39.593	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.032	-0.006	35.788	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.779	0.895	39.714	-0.190	-0.190	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.038	0.017	43.188	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	89	CYS	0	-0.066	-0.048	39.608	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.838	0.932	38.960	-0.220	-0.220	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.935	-0.974	43.557	0.139	0.139	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.866	-0.933	45.613	0.095	0.095	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.083	-0.035	44.336	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.003	0.017	39.784	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.030	-0.030	40.134	0.003	0.003	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.020	-0.017	33.018	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	ILE	0	0.023	0.019	34.636	0.003	0.003	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.029	-0.011	35.205	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.033	0.019	32.791	0.005	0.005	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.017	-0.016	34.618	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.058	0.010	34.851	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.034	0.029	31.589	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.018	-0.007	27.682	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.038	-0.027	29.400	0.010	0.010	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.001	0.002	32.036	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	106	ILE	0	0.025	0.011	27.710	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.775	-0.848	26.843	0.579	0.579	0.000	0.000	0.000	0.000
107	A	108	SER	0	0.004	-0.018	29.339	0.008	0.008	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.010	0.004	32.186	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.789	0.908	24.098	-0.545	-0.545	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.017	0.009	29.926	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	112	ILE	0	-0.028	-0.018	31.546	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.019	0.004	31.234	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.013	0.013	27.636	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.009	-0.013	31.830	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.041	-0.025	35.152	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.008	0.007	33.183	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.785	-0.844	33.942	0.275	0.275	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.051	-0.033	35.913	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.006	0.015	37.019	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.823	-0.894	36.563	0.350	0.350	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.065	0.030	32.260	0.020	0.020	0.000	0.000	0.000	0.000
122	A	123	TRP	0	-0.001	-0.017	31.934	0.038	0.038	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.820	-0.876	31.545	0.429	0.429	0.000	0.000	0.000	0.000
124	A	125	PHE	0	-0.015	-0.010	27.870	0.034	0.034	0.000	0.000	0.000	0.000
125	A	126	PHE	0	-0.023	-0.012	26.796	0.051	0.051	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.073	-0.063	28.065	0.031	0.031	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.003	0.004	25.250	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.833	0.919	26.966	-0.467	-0.467	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.712	0.806	29.256	-0.367	-0.367	0.000	0.000	0.000	0.000
130	A	131	ILE	0	0.036	0.021	23.049	0.051	0.051	0.000	0.000	0.000	0.000
131	A	132	PRO	0	-0.026	0.007	25.669	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.021	-0.035	25.973	0.044	0.044	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.876	-0.935	28.503	0.103	0.103	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.103	-0.081	28.178	0.024	0.024	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.034	0.005	30.983	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	137	GLY	0	-0.010	-0.006	31.417	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.006	-0.009	29.322	0.003	0.003	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.009	0.013	30.955	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.016	-0.013	29.044	0.021	0.021	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.003	-0.003	32.079	-0.029	-0.029	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.015	0.009	28.211	0.016	0.016	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.018	-0.020	32.205	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.041	-0.019	32.224	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	145	PRO	0	-0.003	0.009	28.674	0.018	0.018	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.037	-0.001	27.072	0.010	0.010	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.038	-0.022	22.383	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.079	0.042	21.776	0.076	0.076	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.063	-0.044	22.481	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.868	-0.964	24.387	0.375	0.375	0.000	0.000	0.000	0.000
150	A	151	MET	0	-0.063	-0.021	20.920	-0.075	-0.075	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.020	0.011	19.848	0.004	0.004	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.827	-0.919	16.480	0.804	0.804	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.018	-0.032	19.689	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.058	-0.022	22.174	-0.075	-0.075	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.053	-0.037	23.503	0.048	0.048	0.000	0.000	0.000	0.000
156	A	157	ILE	0	0.011	0.010	27.359	-0.055	-0.055	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.018	-0.021	30.917	0.041	0.041	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.758	-0.888	33.569	0.353	0.353	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.852	-0.932	36.151	0.419	0.419	0.000	0.000	0.000	0.000
160	A	161	ASN	0	-0.036	-0.011	38.797	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.848	0.926	36.964	-0.400	-0.400	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.941	0.974	36.830	-0.446	-0.446	0.000	0.000	0.000	0.000
163	A	164	GLN	0	0.010	0.026	30.745	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.888	0.940	28.100	-0.693	-0.693	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.021	-0.003	27.702	0.043	0.043	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.001	-0.012	22.224	-0.021	-0.021	0.000	0.000	0.000	0.000
167	A	168	CYS	0	-0.023	0.023	24.939	0.004	0.004	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.849	-0.917	19.033	1.097	1.097	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.001	-0.011	20.894	0.009	0.009	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.782	-0.866	19.770	0.142	0.142	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.017	0.009	21.195	-0.042	-0.042	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.034	-0.023	23.713	-0.093	-0.093	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.007	0.003	17.953	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	175	PRO	0	-0.044	-0.010	24.135	-0.053	-0.053	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.958	0.996	26.502	-0.167	-0.167	0.000	0.000	0.000	0.000
176	A	177	PHE	0	-0.011	-0.015	28.646	-0.040	-0.040	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.029	0.020	27.513	0.037	0.037	0.000	0.000	0.000	0.000
178	A	179	ILE	0	-0.044	-0.011	29.544	-0.031	-0.031	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.001	-0.005	26.397	0.028	0.028	0.000	0.000	0.000	0.000
180	A	181	ASN	0	0.058	0.013	31.063	-0.033	-0.033	0.000	0.000	0.000	0.000
181	A	182	PRO	0	0.034	-0.008	31.476	0.024	0.024	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.847	-0.931	33.508	0.046	0.046	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.047	-0.006	33.706	0.006	0.006	0.000	0.000	0.000	0.000
184	A	185	CYS	0	-0.002	-0.007	32.132	0.026	0.026	0.000	0.000	0.000	0.000
185	A	186	TYR	0	0.013	0.002	35.150	0.007	0.007	0.000	0.000	0.000	0.000
186	A	187	THR	0	-0.047	-0.027	38.732	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	ILE	0	0.008	0.034	33.310	0.008	0.008	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.062	0.022	37.473	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.798	-0.887	36.881	0.202	0.202	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.939	0.969	35.607	-0.361	-0.361	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.007	-0.003	33.515	0.028	0.028	0.000	0.000	0.000	0.000
192	A	193	MET	0	-0.021	0.005	31.177	0.016	0.016	0.000	0.000	0.000	0.000
193	A	194	ALA	0	0.055	0.017	31.348	0.011	0.011	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.003	-0.001	29.958	0.025	0.025	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.059	0.025	27.828	0.046	0.046	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.053	-0.025	26.483	0.019	0.019	0.000	0.000	0.000	0.000
197	A	198	VAL	0	0.020	0.009	25.638	0.013	0.013	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.826	-0.877	23.855	0.743	0.743	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.026	-0.007	21.854	0.094	0.094	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.001	-0.003	20.496	0.047	0.047	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.023	-0.034	19.890	0.081	0.081	0.000	0.000	0.000	0.000
202	A	203	HIS	0	-0.004	0.001	16.549	0.232	0.232	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.024	-0.012	15.860	0.210	0.210	0.000	0.000	0.000	0.000
204	A	205	MET	0	0.017	0.003	15.106	0.119	0.119	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.883	-0.953	15.021	1.747	1.747	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.859	0.934	11.144	-1.277	-1.277	0.000	0.000	0.000	0.000
207	A	208	TYR	0	-0.056	-0.032	10.649	0.491	0.491	0.000	0.000	0.000	0.000
208	A	209	PHE	0	0.016	0.000	12.063	0.079	0.079	0.000	0.000	0.000	0.000
209	A	210	THR	0	0.022	0.021	7.676	1.136	1.136	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.860	0.921	8.591	-4.600	-4.600	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.028	-0.021	4.905	-1.268	-1.268	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.000	0.010	6.809	1.140	1.140	0.000	0.000	0.000	0.000
216	A	217	LEU	0	0.029	0.016	9.383	0.680	0.680	0.000	0.000	0.000	0.000
217	A	218	SER	0	0.027	0.000	8.208	0.806	0.806	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.781	-0.855	10.212	-0.300	-0.300	0.000	0.000	0.000	0.000
219	A	220	SER	0	0.027	0.009	12.146	0.303	0.303	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.017	-0.003	12.211	0.208	0.208	0.000	0.000	0.000	0.000
221	A	222	ILE	0	0.009	0.019	11.252	0.215	0.215	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.774	-0.882	15.308	-0.309	-0.309	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.026	-0.012	17.700	0.075	0.075	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.010	-0.021	17.795	0.046	0.046	0.000	0.000	0.000	0.000
225	A	226	MET	0	-0.017	0.000	17.070	0.115	0.115	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.864	0.940	20.992	0.186	0.186	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.045	-0.005	23.228	0.005	0.005	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.011	-0.003	22.948	0.003	0.003	0.000	0.000	0.000	0.000
229	A	230	ILE	0	-0.006	-0.006	23.440	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.915	0.971	26.950	0.093	0.093	0.000	0.000	0.000	0.000
231	A	232	TYR	0	-0.002	-0.028	28.288	-0.021	-0.021	0.000	0.000	0.000	0.000
232	A	233	GLY	0	0.062	0.045	29.388	0.003	0.003	0.000	0.000	0.000	0.000
233	A	234	PRO	0	0.003	-0.007	30.418	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.049	-0.011	33.265	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	236	LEU	0	0.005	-0.008	31.847	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	237	MET	0	-0.034	-0.020	33.696	0.002	0.002	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.896	0.952	36.379	-0.141	-0.141	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.872	-0.914	38.422	0.031	0.031	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.813	0.882	36.739	-0.183	-0.183	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.923	0.956	38.528	-0.093	-0.093	0.000	0.000	0.000	0.000
241	A	242	ASN	0	0.006	0.009	36.915	-0.023	-0.023	0.000	0.000	0.000	0.000
242	A	243	TYR	0	0.094	0.043	34.465	0.011	0.011	0.000	0.000	0.000	0.000
243	A	244	ASN	0	0.008	0.028	33.034	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	245	TYR	0	0.024	-0.005	32.400	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	246	CYS	0	-0.017	0.002	31.425	0.023	0.023	0.000	0.000	0.000	0.000
246	A	247	SER	0	-0.014	-0.020	30.840	0.016	0.016	0.000	0.000	0.000	0.000
247	A	248	GLN	0	-0.042	-0.027	27.973	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.010	0.005	26.554	0.011	0.011	0.000	0.000	0.000	0.000
249	A	250	MET	0	0.010	0.019	26.163	0.031	0.031	0.000	0.000	0.000	0.000
250	A	251	TRP	0	0.016	0.012	22.997	0.043	0.043	0.000	0.000	0.000	0.000
251	A	252	ALA	0	0.005	-0.002	22.337	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	253	ALA	0	0.004	-0.005	21.288	0.056	0.056	0.000	0.000	0.000	0.000
253	A	254	THR	0	0.002	-0.005	21.343	0.065	0.065	0.000	0.000	0.000	0.000
254	A	255	MET	0	-0.007	-0.009	17.689	0.011	0.011	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.038	-0.018	17.133	0.040	0.040	0.000	0.000	0.000	0.000
256	A	257	HIS	0	-0.044	-0.016	16.593	0.235	0.235	0.000	0.000	0.000	0.000
257	A	258	ASN	0	0.006	-0.007	16.773	0.018	0.018	0.000	0.000	0.000	0.000
258	A	259	GLY	0	0.019	0.021	13.896	0.028	0.028	0.000	0.000	0.000	0.000
259	A	260	MET	0	0.015	0.009	12.049	0.099	0.099	0.000	0.000	0.000	0.000
260	A	261	ILE	0	-0.015	-0.014	11.311	-0.355	-0.355	0.000	0.000	0.000	0.000
261	A	262	ALA	0	-0.035	-0.006	9.930	-0.290	-0.290	0.000	0.000	0.000	0.000
262	A	263	CYS	0	-0.016	0.010	7.459	1.355	1.355	0.000	0.000	0.000	0.000
266	A	267	ALA	0	0.048	0.044	6.923	-1.461	-1.461	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.740	-0.879	10.588	2.941	2.941	0.000	0.000	0.000	0.000
268	A	269	TRP	0	0.027	0.011	13.345	-0.415	-0.415	0.000	0.000	0.000	0.000
269	A	270	ALA	0	-0.014	-0.006	16.918	-0.238	-0.238	0.000	0.000	0.000	0.000
270	A	271	SER	0	0.037	0.012	18.972	-0.137	-0.137	0.000	0.000	0.000	0.000
271	A	272	HIS	0	0.092	0.054	19.909	-0.166	-0.166	0.000	0.000	0.000	0.000
272	A	273	ARG	1	0.799	0.907	20.821	-1.251	-1.251	0.000	0.000	0.000	0.000
273	A	274	ILE	0	0.004	0.000	22.632	-0.080	-0.080	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.822	-0.896	24.810	0.658	0.658	0.000	0.000	0.000	0.000
275	A	276	HIS	0	-0.057	-0.032	25.192	-0.078	-0.078	0.000	0.000	0.000	0.000
276	A	277	GLU	-1	-0.828	-0.905	27.128	0.798	0.798	0.000	0.000	0.000	0.000
277	A	278	ILE	0	-0.006	-0.004	29.214	-0.056	-0.056	0.000	0.000	0.000	0.000
278	A	279	SER	0	-0.016	-0.049	29.755	-0.063	-0.063	0.000	0.000	0.000	0.000
279	A	280	GLY	0	-0.050	-0.006	31.346	-0.026	-0.026	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.105	-0.055	32.827	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	282	TYR	0	0.016	0.001	35.103	-0.031	-0.031	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.921	-0.947	35.449	0.405	0.405	0.000	0.000	0.000	0.000
283	A	284	LEU	0	-0.047	-0.016	31.574	-0.025	-0.025	0.000	0.000	0.000	0.000
284	A	285	THR	0	-0.002	-0.005	31.430	0.003	0.003	0.000	0.000	0.000	0.000
285	A	286	HIS	1	0.902	0.918	23.178	-0.867	-0.867	0.000	0.000	0.000	0.000
286	A	287	GLY	0	0.056	0.037	26.763	0.029	0.029	0.000	0.000	0.000	0.000
287	A	288	ILE	0	-0.054	-0.034	27.816	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	289	GLY	0	0.067	0.030	29.245	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	290	MET	0	-0.051	-0.027	21.263	0.049	0.049	0.000	0.000	0.000	0.000
290	A	291	ALA	0	-0.039	-0.016	25.832	0.025	0.025	0.000	0.000	0.000	0.000
291	A	292	ILE	0	-0.011	0.013	28.079	-0.012	-0.012	0.000	0.000	0.000	0.000
292	A	293	ILE	0	0.015	0.004	24.232	0.014	0.014	0.000	0.000	0.000	0.000
293	A	294	PHE	0	-0.005	-0.004	17.786	0.056	0.056	0.000	0.000	0.000	0.000
294	A	295	PRO	0	0.027	0.007	23.226	0.052	0.052	0.000	0.000	0.000	0.000
295	A	296	ALA	0	0.011	0.021	25.616	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	297	TRP	0	0.049	0.015	15.731	0.006	0.006	0.000	0.000	0.000	0.000
297	A	298	MET	0	-0.058	-0.006	19.858	0.045	0.045	0.000	0.000	0.000	0.000
298	A	299	LYS	1	0.808	0.889	22.077	-0.506	-0.506	0.000	0.000	0.000	0.000
299	A	300	TYR	0	-0.035	-0.038	22.694	-0.062	-0.062	0.000	0.000	0.000	0.000
300	A	301	THR	0	-0.017	-0.033	18.201	0.031	0.031	0.000	0.000	0.000	0.000
301	A	302	LYS	1	0.834	0.912	18.976	-0.444	-0.444	0.000	0.000	0.000	0.000
302	A	303	ASN	0	-0.003	-0.013	20.311	-0.092	-0.092	0.000	0.000	0.000	0.000
303	A	304	ILE	0	-0.053	-0.006	14.411	-0.019	-0.019	0.000	0.000	0.000	0.000
304	A	305	ARG	1	0.845	0.899	8.930	-1.283	-1.283	0.000	0.000	0.000	0.000
305	A	306	PRO	0	0.051	0.044	15.878	-0.059	-0.059	0.000	0.000	0.000	0.000
306	A	307	GLN	0	0.073	0.031	16.255	-0.098	-0.098	0.000	0.000	0.000	0.000
307	A	308	ILE	0	-0.022	-0.009	12.488	-0.144	-0.144	0.000	0.000	0.000	0.000
308	A	309	PHE	0	-0.004	-0.003	15.829	-0.026	-0.026	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.917	-0.964	19.131	0.070	0.070	0.000	0.000	0.000	0.000
310	A	311	LYS	1	0.820	0.905	13.051	0.891	0.891	0.000	0.000	0.000	0.000
311	A	312	PHE	0	0.043	0.021	17.792	-0.055	-0.055	0.000	0.000	0.000	0.000
312	A	313	PHE	0	0.013	0.001	19.049	-0.048	-0.048	0.000	0.000	0.000	0.000
313	A	314	LYS	1	0.886	0.962	21.535	0.169	0.169	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.884	-0.953	18.286	-0.462	-0.462	0.000	0.000	0.000	0.000
315	A	316	VAL	0	-0.042	-0.022	19.877	-0.029	-0.029	0.000	0.000	0.000	0.000
316	A	317	PHE	0	0.018	-0.003	22.570	-0.016	-0.016	0.000	0.000	0.000	0.000
317	A	318	ASN	0	-0.059	-0.014	25.242	-0.026	-0.026	0.000	0.000	0.000	0.000
318	A	319	THR	0	-0.008	-0.013	25.881	-0.014	-0.014	0.000	0.000	0.000	0.000
319	A	320	VAL	0	0.055	0.020	23.934	0.014	0.014	0.000	0.000	0.000	0.000
320	A	321	ASN	0	-0.016	0.008	24.998	0.073	0.073	0.000	0.000	0.000	0.000
321	A	322	ILE	0	0.069	0.020	22.059	0.010	0.010	0.000	0.000	0.000	0.000
322	A	323	ASP	-1	-0.831	-0.888	25.471	0.427	0.427	0.000	0.000	0.000	0.000
323	A	324	GLU	-1	-0.927	-0.966	28.735	0.153	0.153	0.000	0.000	0.000	0.000
324	A	325	GLY	0	0.004	-0.019	26.139	-0.011	-0.011	0.000	0.000	0.000	0.000
325	A	326	ILE	0	-0.017	-0.014	24.178	0.024	0.024	0.000	0.000	0.000	0.000
326	A	327	ASN	0	-0.013	-0.006	27.183	0.026	0.026	0.000	0.000	0.000	0.000
327	A	328	LYS	1	0.909	0.953	28.633	-0.100	-0.100	0.000	0.000	0.000	0.000
328	A	329	LEU	0	-0.035	-0.006	23.849	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	330	GLU	-1	-0.805	-0.903	27.776	0.462	0.462	0.000	0.000	0.000	0.000
330	A	331	GLU	-1	-0.917	-0.961	30.727	0.166	0.166	0.000	0.000	0.000	0.000
331	A	332	PHE	0	-0.010	0.001	26.722	-0.018	-0.018	0.000	0.000	0.000	0.000
332	A	333	PHE	0	0.059	0.031	24.925	-0.013	-0.013	0.000	0.000	0.000	0.000
333	A	334	LYS	1	1.010	1.005	30.954	-0.254	-0.254	0.000	0.000	0.000	0.000
334	A	335	SER	0	-0.129	-0.067	32.675	-0.026	-0.026	0.000	0.000	0.000	0.000
335	A	336	LEU	0	-0.056	-0.036	29.644	-0.024	-0.024	0.000	0.000	0.000	0.000
336	A	337	GLY	0	-0.036	-0.015	34.376	0.000	0.000	0.000	0.000	0.000	0.000
337	A	338	ILE	0	-0.050	-0.018	31.117	0.006	0.006	0.000	0.000	0.000	0.000
338	A	339	ASN	0	-0.010	-0.002	34.977	-0.016	-0.016	0.000	0.000	0.000	0.000
339	A	340	LEU	0	-0.013	-0.009	30.996	0.023	0.023	0.000	0.000	0.000	0.000
340	A	341	LYS	1	0.865	0.954	32.907	-0.344	-0.344	0.000	0.000	0.000	0.000
341	A	342	LEU	0	0.006	-0.001	31.693	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	343	SER	0	-0.025	-0.034	35.424	-0.024	-0.024	0.000	0.000	0.000	0.000
343	A	344	ASP	-1	-0.877	-0.940	37.678	0.318	0.318	0.000	0.000	0.000	0.000
344	A	345	TYR	0	-0.104	-0.078	35.147	-0.026	-0.026	0.000	0.000	0.000	0.000
345	A	346	GLY	0	-0.012	0.000	39.368	0.001	0.001	0.000	0.000	0.000	0.000
346	A	347	ILE	0	-0.051	-0.016	34.934	0.004	0.004	0.000	0.000	0.000	0.000
347	A	348	THR	0	0.007	-0.004	38.001	0.007	0.007	0.000	0.000	0.000	0.000
348	A	349	GLU	-1	-0.878	-0.971	36.583	0.439	0.439	0.000	0.000	0.000	0.000
349	A	350	GLU	-1	-0.950	-0.943	37.285	0.407	0.407	0.000	0.000	0.000	0.000
350	A	351	TYR	0	-0.009	-0.021	35.808	0.017	0.017	0.000	0.000	0.000	0.000
351	A	352	PHE	0	0.008	-0.005	32.989	0.046	0.046	0.000	0.000	0.000	0.000
352	A	353	SER	0	-0.005	0.003	31.846	0.048	0.048	0.000	0.000	0.000	0.000
353	A	354	LEU	0	0.056	0.031	32.117	0.046	0.046	0.000	0.000	0.000	0.000
354	A	355	MET	0	-0.018	0.001	30.207	0.036	0.036	0.000	0.000	0.000	0.000
355	A	356	ALA	0	0.034	0.011	27.720	0.068	0.068	0.000	0.000	0.000	0.000
356	A	357	GLU	-1	-0.876	-0.939	27.570	0.700	0.700	0.000	0.000	0.000	0.000
357	A	358	LYS	1	0.871	0.928	28.784	-0.646	-0.646	0.000	0.000	0.000	0.000
358	A	359	ALA	0	0.004	0.013	24.730	0.048	0.048	0.000	0.000	0.000	0.000
359	A	360	LEU	0	-0.043	-0.010	22.998	0.124	0.124	0.000	0.000	0.000	0.000
360	A	361	GLY	0	-0.022	-0.007	24.496	0.072	0.072	0.000	0.000	0.000	0.000
361	A	362	ASN	0	-0.050	-0.029	25.645	-0.080	-0.080	0.000	0.000	0.000	0.000
362	A	363	SER	0	-0.015	0.000	21.609	0.061	0.061	0.000	0.000	0.000	0.000
363	A	364	GLU	-1	-0.906	-0.948	23.293	0.928	0.928	0.000	0.000	0.000	0.000
364	A	365	THR	0	-0.078	-0.055	19.622	0.035	0.035	0.000	0.000	0.000	0.000
365	A	366	LEU	0	0.008	0.006	18.912	0.093	0.093	0.000	0.000	0.000	0.000
366	A	367	GLY	0	-0.006	0.011	16.181	-0.109	-0.109	0.000	0.000	0.000	0.000
367	A	368	ARG	1	0.826	0.897	10.761	-2.814	-2.814	0.000	0.000	0.000	0.000
368	A	369	PHE	0	-0.016	-0.010	11.957	0.349	0.349	0.000	0.000	0.000	0.000
369	A	370	MET	0	0.020	0.004	13.106	-0.110	-0.110	0.000	0.000	0.000	0.000
370	A	371	GLN	0	-0.049	-0.015	15.398	0.009	0.009	0.000	0.000	0.000	0.000
371	A	372	LEU	0	-0.002	-0.001	17.859	-0.167	-0.167	0.000	0.000	0.000	0.000
372	A	373	ASN	0	0.077	0.028	21.269	-0.028	-0.028	0.000	0.000	0.000	0.000
373	A	374	LYS	1	0.922	0.938	24.272	-0.703	-0.703	0.000	0.000	0.000	0.000
374	A	375	GLN	0	-0.007	-0.017	27.605	-0.041	-0.041	0.000	0.000	0.000	0.000
375	A	376	ASP	-1	-0.786	-0.859	23.776	1.027	1.027	0.000	0.000	0.000	0.000
376	A	377	ILE	0	0.000	0.004	23.999	-0.017	-0.017	0.000	0.000	0.000	0.000
377	A	378	ILE	0	0.014	0.012	26.328	-0.043	-0.043	0.000	0.000	0.000	0.000
378	A	379	ASN	0	-0.033	-0.017	27.784	-0.091	-0.091	0.000	0.000	0.000	0.000
379	A	380	ILE	0	-0.023	-0.011	22.848	-0.029	-0.029	0.000	0.000	0.000	0.000
380	A	381	LEU	0	-0.001	-0.002	27.297	-0.036	-0.036	0.000	0.000	0.000	0.000
381	A	382	ASN	0	0.027	-0.007	30.201	-0.056	-0.056	0.000	0.000	0.000	0.000
382	A	383	LEU	0	-0.089	-0.041	27.397	-0.043	-0.043	0.000	0.000	0.000	0.000
383	A	384	ALA	0	-0.013	0.003	29.362	-0.025	-0.025	0.000	0.000	0.000	0.000
384	A	385	LYS	0	0.137	0.115	31.335	-0.031	-0.031	0.000	0.000	0.000	0.000

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