FMO DATABASE

FMODB ID: MZQQZ

Calculation Name: 1PIE-A-Xray549

Preferred Name:

Target Type:

Ligand Name: alpha-d-galactopyranose | phosphate ion

Ligand 3-letter code: GLA | PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1PIE

Chain ID: A

ChEMBL ID:

UniProt ID: Q9R7D7

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	388
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6507827.127023
FMO2-HF: Nuclear repulsion	6359203.704425
FMO2-HF: Total energy	-148623.422597
FMO2-MP2: Total energy	-149061.694439

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:9:THR)

Summations of interaction energy for fragment #1(A:9:THR)

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.
-167.723	-164.943	0.03	-0.943	-1.867	-0.004

Interaction energy analysis for fragmet #1(A:9:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.872 / q_NPA : 0.914

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	11	LEU	0	0.108	0.061	3.763	2.344	3.926	0.006	-0.546	-1.042	-0.002
4	A	12	SER	0	0.008	0.028	3.326	8.079	9.088	0.025	-0.374	-0.660	-0.002
5	A	13	ALA	0	-0.003	0.006	4.711	6.531	6.720	-0.001	-0.023	-0.165	0.000
6	A	14	LEU	0	0.026	0.010	6.469	4.425	4.425	0.000	0.000	0.000	0.000
7	A	15	THR	0	0.000	-0.017	7.234	3.724	3.724	0.000	0.000	0.000	0.000
8	A	16	GLU	-1	-0.983	-0.989	8.732	-26.196	-26.196	0.000	0.000	0.000	0.000
9	A	17	LYS	1	0.817	0.891	10.383	22.901	22.901	0.000	0.000	0.000	0.000
10	A	18	PHE	0	-0.024	-0.017	12.209	2.105	2.105	0.000	0.000	0.000	0.000
11	A	19	ALA	0	0.001	0.013	13.754	1.599	1.599	0.000	0.000	0.000	0.000
12	A	20	GLU	-1	-0.993	-0.990	13.775	-19.250	-19.250	0.000	0.000	0.000	0.000
13	A	21	VAL	0	-0.044	-0.021	16.502	1.246	1.246	0.000	0.000	0.000	0.000
14	A	22	PHE	0	-0.029	-0.037	17.781	1.311	1.311	0.000	0.000	0.000	0.000
15	A	23	GLY	0	-0.008	0.013	19.171	0.673	0.673	0.000	0.000	0.000	0.000
16	A	24	ASP	-1	-0.866	-0.929	18.227	-16.858	-16.858	0.000	0.000	0.000	0.000
17	A	25	THR	0	-0.022	-0.019	12.781	-0.771	-0.771	0.000	0.000	0.000	0.000
18	A	26	LYS	1	0.820	0.897	15.131	13.714	13.714	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.888	-0.959	17.600	-13.781	-13.781	0.000	0.000	0.000	0.000
20	A	28	VAL	0	-0.037	0.002	12.967	0.403	0.403	0.000	0.000	0.000	0.000
21	A	29	GLU	-1	-0.885	-0.928	14.062	-19.246	-19.246	0.000	0.000	0.000	0.000
22	A	30	TYR	0	-0.080	-0.073	7.900	-0.843	-0.843	0.000	0.000	0.000	0.000
23	A	31	PHE	0	0.041	0.021	12.410	1.170	1.170	0.000	0.000	0.000	0.000
24	A	32	PHE	0	0.007	0.030	11.409	-0.907	-0.907	0.000	0.000	0.000	0.000
25	A	33	SER	0	0.002	-0.012	13.382	1.925	1.925	0.000	0.000	0.000	0.000
26	A	34	PRO	0	-0.005	0.034	16.075	-0.568	-0.568	0.000	0.000	0.000	0.000
27	A	35	GLY	0	0.093	0.050	17.013	0.744	0.744	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.741	0.829	19.289	12.141	12.141	0.000	0.000	0.000	0.000
29	A	37	ILE	0	-0.022	-0.002	21.827	0.224	0.224	0.000	0.000	0.000	0.000
30	A	38	ASN	0	0.012	-0.032	24.190	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	39	LEU	0	0.000	0.014	25.873	0.050	0.050	0.000	0.000	0.000	0.000
32	A	40	ILE	0	-0.030	-0.026	29.216	0.247	0.247	0.000	0.000	0.000	0.000
33	A	41	GLY	0	0.081	0.056	32.891	-0.102	-0.102	0.000	0.000	0.000	0.000
34	A	42	GLU	-1	-0.757	-0.857	31.368	-10.415	-10.415	0.000	0.000	0.000	0.000
35	A	43	HIS	0	0.025	0.016	34.638	0.433	0.433	0.000	0.000	0.000	0.000
36	A	44	THR	0	0.013	-0.004	36.479	0.197	0.197	0.000	0.000	0.000	0.000
37	A	45	ASP	-1	-0.795	-0.895	33.520	-9.229	-9.229	0.000	0.000	0.000	0.000
38	A	46	TYR	0	-0.056	-0.041	36.322	0.230	0.230	0.000	0.000	0.000	0.000
39	A	47	ASN	0	-0.023	-0.025	38.714	0.390	0.390	0.000	0.000	0.000	0.000
40	A	48	GLY	0	0.040	0.026	40.446	0.198	0.198	0.000	0.000	0.000	0.000
41	A	49	GLY	0	-0.001	-0.014	40.015	0.149	0.149	0.000	0.000	0.000	0.000
42	A	50	TYR	0	-0.065	-0.038	37.138	-0.148	-0.148	0.000	0.000	0.000	0.000
43	A	51	VAL	0	-0.042	-0.009	31.852	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	52	PHE	0	0.021	0.014	30.186	-0.047	-0.047	0.000	0.000	0.000	0.000
45	A	53	PRO	0	0.007	0.016	26.603	-0.256	-0.256	0.000	0.000	0.000	0.000
46	A	54	ALA	0	0.009	-0.005	23.263	0.053	0.053	0.000	0.000	0.000	0.000
47	A	55	SER	0	0.041	0.033	19.300	0.242	0.242	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.084	-0.053	17.423	-0.124	-0.124	0.000	0.000	0.000	0.000
49	A	57	THR	0	-0.025	-0.046	12.330	0.136	0.136	0.000	0.000	0.000	0.000
50	A	58	ILE	0	-0.039	0.002	12.589	-1.487	-1.487	0.000	0.000	0.000	0.000
51	A	59	GLY	0	0.041	-0.007	13.096	1.741	1.741	0.000	0.000	0.000	0.000
52	A	60	THR	0	-0.044	-0.034	14.400	0.019	0.019	0.000	0.000	0.000	0.000
53	A	61	THR	0	0.000	-0.008	8.786	-0.336	-0.336	0.000	0.000	0.000	0.000
54	A	62	GLY	0	-0.025	-0.022	12.160	0.737	0.737	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.027	0.001	9.413	-1.203	-1.203	0.000	0.000	0.000	0.000
56	A	64	ALA	0	0.037	-0.003	13.484	1.226	1.226	0.000	0.000	0.000	0.000
57	A	65	ARG	1	0.888	0.958	16.964	15.630	15.630	0.000	0.000	0.000	0.000
58	A	66	LEU	0	0.024	0.013	19.420	0.415	0.415	0.000	0.000	0.000	0.000
59	A	67	ARG	1	0.776	0.883	23.030	12.301	12.301	0.000	0.000	0.000	0.000
60	A	68	GLU	-1	-0.952	-0.966	25.674	-10.982	-10.982	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.850	-0.917	28.795	-10.702	-10.702	0.000	0.000	0.000	0.000
62	A	70	LYS	1	0.922	0.949	29.737	9.067	9.067	0.000	0.000	0.000	0.000
63	A	71	LYS	1	0.863	0.927	28.603	10.946	10.946	0.000	0.000	0.000	0.000
64	A	72	VAL	0	-0.012	0.008	24.850	-0.397	-0.397	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.808	0.923	22.969	13.807	13.807	0.000	0.000	0.000	0.000
66	A	74	LEU	0	0.012	0.002	21.190	-0.711	-0.711	0.000	0.000	0.000	0.000
67	A	75	TYR	-1	-0.778	-0.899	15.244	-17.300	-17.300	0.000	0.000	0.000	0.000
68	A	76	SER	0	0.012	-0.001	16.412	-0.513	-0.513	0.000	0.000	0.000	0.000
69	A	77	GLU	-1	-0.802	-0.908	10.805	-22.656	-22.656	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.080	-0.026	14.074	-0.115	-0.115	0.000	0.000	0.000	0.000
71	A	79	PHE	0	-0.035	-0.021	16.132	0.899	0.899	0.000	0.000	0.000	0.000
72	A	80	PRO	0	0.096	0.060	16.455	0.789	0.789	0.000	0.000	0.000	0.000
73	A	81	LYS	1	0.857	0.909	18.704	14.061	14.061	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.022	-0.004	21.886	0.650	0.650	0.000	0.000	0.000	0.000
75	A	83	GLY	0	-0.011	0.014	21.433	0.422	0.422	0.000	0.000	0.000	0.000
76	A	84	VAL	0	-0.025	-0.012	21.028	-0.456	-0.456	0.000	0.000	0.000	0.000
77	A	85	ILE	0	-0.005	0.007	22.820	0.651	0.651	0.000	0.000	0.000	0.000
78	A	86	GLU	-1	-0.873	-0.953	24.873	-12.118	-12.118	0.000	0.000	0.000	0.000
79	A	87	PHE	0	0.005	0.018	27.204	0.205	0.205	0.000	0.000	0.000	0.000
80	A	88	ASP	-1	-0.915	-0.961	29.710	-9.677	-9.677	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.030	-0.036	30.551	0.116	0.116	0.000	0.000	0.000	0.000
82	A	90	ASP	-1	-0.990	-0.966	32.797	-8.500	-8.500	0.000	0.000	0.000	0.000
83	A	91	GLU	-1	-0.828	-0.925	33.635	-9.627	-9.627	0.000	0.000	0.000	0.000
84	A	92	VAL	0	-0.039	-0.011	31.192	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	93	GLU	-1	-0.893	-0.949	33.647	-8.389	-8.389	0.000	0.000	0.000	0.000
86	A	94	LYS	1	0.847	0.924	36.158	8.320	8.320	0.000	0.000	0.000	0.000
87	A	95	LYS	1	0.887	0.948	33.002	9.203	9.203	0.000	0.000	0.000	0.000
88	A	96	ASP	-1	-0.829	-0.897	30.639	-9.763	-9.763	0.000	0.000	0.000	0.000
89	A	97	GLY	0	-0.041	-0.025	31.124	-0.306	-0.306	0.000	0.000	0.000	0.000
90	A	98	GLU	-1	-0.936	-0.972	29.702	-9.811	-9.811	0.000	0.000	0.000	0.000
91	A	99	LEU	0	-0.040	-0.011	26.923	-0.473	-0.473	0.000	0.000	0.000	0.000
92	A	100	TRP	0	0.065	0.014	20.123	0.179	0.179	0.000	0.000	0.000	0.000
93	A	101	SER	0	0.056	0.026	24.659	-0.240	-0.240	0.000	0.000	0.000	0.000
94	A	102	ASN	0	0.002	0.007	26.077	0.327	0.327	0.000	0.000	0.000	0.000
95	A	103	TYR	0	0.009	-0.002	24.843	0.124	0.124	0.000	0.000	0.000	0.000
96	A	104	VAL	0	-0.030	-0.008	23.324	-0.050	-0.050	0.000	0.000	0.000	0.000
97	A	105	LYS	1	0.791	0.898	26.008	10.215	10.215	0.000	0.000	0.000	0.000
98	A	106	GLY	0	0.069	0.014	29.745	0.266	0.266	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.013	0.002	25.558	0.345	0.345	0.000	0.000	0.000	0.000
100	A	108	ILE	0	-0.008	-0.002	27.219	0.178	0.178	0.000	0.000	0.000	0.000
101	A	109	VAL	0	0.002	0.006	30.034	0.292	0.292	0.000	0.000	0.000	0.000
102	A	110	MET	0	-0.052	-0.019	31.413	0.410	0.410	0.000	0.000	0.000	0.000
103	A	111	LEU	0	-0.013	-0.006	27.219	0.179	0.179	0.000	0.000	0.000	0.000
104	A	112	LYS	1	0.871	0.927	31.865	9.760	9.760	0.000	0.000	0.000	0.000
105	A	113	GLY	0	-0.038	-0.014	34.783	0.272	0.272	0.000	0.000	0.000	0.000
106	A	114	ALA	0	-0.047	-0.019	34.118	0.245	0.245	0.000	0.000	0.000	0.000
107	A	115	GLY	0	-0.048	-0.019	36.264	0.089	0.089	0.000	0.000	0.000	0.000
108	A	116	TYR	0	-0.088	-0.065	31.544	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	117	GLU	-1	-0.865	-0.929	33.499	-9.305	-9.305	0.000	0.000	0.000	0.000
110	A	118	ILE	0	-0.013	0.012	28.144	-0.282	-0.282	0.000	0.000	0.000	0.000
111	A	119	ASP	-1	-0.806	-0.913	30.709	-10.151	-10.151	0.000	0.000	0.000	0.000
112	A	120	LYS	1	0.809	0.889	28.251	11.096	11.096	0.000	0.000	0.000	0.000
113	A	121	GLY	0	0.044	0.019	27.661	-0.090	-0.090	0.000	0.000	0.000	0.000
114	A	122	PHE	0	-0.009	-0.035	21.756	-0.097	-0.097	0.000	0.000	0.000	0.000
115	A	123	GLU	-1	-0.800	-0.881	19.663	-13.809	-13.809	0.000	0.000	0.000	0.000
116	A	124	LEU	0	-0.008	-0.006	17.062	-0.461	-0.461	0.000	0.000	0.000	0.000
117	A	125	LEU	0	-0.009	0.003	12.416	0.577	0.577	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.026	-0.014	14.668	-0.916	-0.916	0.000	0.000	0.000	0.000
119	A	127	LYS	0	0.016	0.004	7.471	-0.718	-0.718	0.000	0.000	0.000	0.000
120	A	128	GLY	0	0.001	0.007	12.822	-0.424	-0.424	0.000	0.000	0.000	0.000
121	A	129	GLU	-1	-0.841	-0.925	10.109	-26.765	-26.765	0.000	0.000	0.000	0.000
122	A	130	ILE	0	-0.053	-0.007	13.284	1.007	1.007	0.000	0.000	0.000	0.000
123	A	131	PRO	0	-0.010	-0.003	16.992	0.550	0.550	0.000	0.000	0.000	0.000
124	A	132	THR	0	0.045	0.024	19.001	0.371	0.371	0.000	0.000	0.000	0.000
125	A	133	ALA	0	0.042	0.028	21.869	0.307	0.307	0.000	0.000	0.000	0.000
126	A	134	SER	0	-0.017	-0.016	21.463	0.581	0.581	0.000	0.000	0.000	0.000
127	A	135	GLY	0	0.077	0.039	23.632	0.317	0.317	0.000	0.000	0.000	0.000
128	A	136	LEU	0	-0.032	-0.018	19.866	0.267	0.267	0.000	0.000	0.000	0.000
129	A	137	SER	0	-0.008	-0.035	21.431	-0.621	-0.621	0.000	0.000	0.000	0.000
130	A	138	SER	0	0.041	0.021	20.443	-0.159	-0.159	0.000	0.000	0.000	0.000
131	A	139	SER	0	-0.012	-0.009	21.448	-0.585	-0.585	0.000	0.000	0.000	0.000
132	A	140	ALA	0	0.033	0.012	24.155	-0.105	-0.105	0.000	0.000	0.000	0.000
133	A	141	SER	0	-0.043	0.003	18.275	-0.343	-0.343	0.000	0.000	0.000	0.000
134	A	142	LEU	0	0.046	0.030	19.640	-0.473	-0.473	0.000	0.000	0.000	0.000
135	A	143	GLU	0	-0.010	-0.046	20.883	0.049	0.049	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.034	0.010	21.853	0.252	0.252	0.000	0.000	0.000	0.000
137	A	145	LEU	0	-0.040	-0.005	15.311	-0.137	-0.137	0.000	0.000	0.000	0.000
138	A	146	VAL	0	0.001	-0.006	19.146	-0.132	-0.132	0.000	0.000	0.000	0.000
139	A	147	GLY	0	0.009	0.001	21.812	0.297	0.297	0.000	0.000	0.000	0.000
140	A	148	VAL	0	-0.035	-0.027	18.032	0.379	0.379	0.000	0.000	0.000	0.000
141	A	149	VAL	0	-0.010	0.009	17.850	-0.064	-0.064	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.022	-0.021	20.315	0.322	0.322	0.000	0.000	0.000	0.000
143	A	151	ASP	-1	-0.904	-0.965	23.195	-12.277	-12.277	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-0.851	-0.910	19.935	-15.063	-15.063	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.003	0.003	19.288	0.401	0.401	0.000	0.000	0.000	0.000
146	A	154	PHE	0	-0.064	-0.035	22.914	0.398	0.398	0.000	0.000	0.000	0.000
147	A	155	ASN	0	-0.090	-0.031	25.502	0.284	0.284	0.000	0.000	0.000	0.000
148	A	156	LEU	0	-0.040	0.001	26.995	0.618	0.618	0.000	0.000	0.000	0.000
149	A	157	ASN	0	-0.047	-0.036	27.339	-0.365	-0.365	0.000	0.000	0.000	0.000
150	A	158	VAL	0	-0.001	0.015	27.685	0.402	0.402	0.000	0.000	0.000	0.000
151	A	159	PRO	0	-0.017	0.000	27.925	-0.371	-0.371	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.822	0.905	20.958	14.034	14.034	0.000	0.000	0.000	0.000
153	A	161	LEU	0	0.015	-0.004	27.660	-0.142	-0.142	0.000	0.000	0.000	0.000
154	A	162	GLU	-1	-0.784	-0.871	30.642	-9.422	-9.422	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.029	0.010	24.276	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	164	VAL	0	-0.045	-0.014	26.682	-0.137	-0.137	0.000	0.000	0.000	0.000
157	A	165	GLN	0	-0.003	-0.007	28.468	0.061	0.061	0.000	0.000	0.000	0.000
158	A	166	LEU	0	0.008	0.008	30.080	0.178	0.178	0.000	0.000	0.000	0.000
159	A	167	GLY	0	0.049	0.024	27.651	-0.047	-0.047	0.000	0.000	0.000	0.000
160	A	168	GLN	0	-0.054	-0.037	28.481	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	169	LYS	1	0.887	0.936	31.172	8.714	8.714	0.000	0.000	0.000	0.000
162	A	170	THR	0	0.000	-0.005	28.635	0.210	0.210	0.000	0.000	0.000	0.000
163	A	171	GLU	-1	-0.766	-0.847	28.809	-11.279	-11.279	0.000	0.000	0.000	0.000
164	A	172	ASN	0	-0.054	-0.045	31.278	0.324	0.324	0.000	0.000	0.000	0.000
165	A	173	ASP	-1	-0.877	-0.928	35.040	-8.304	-8.304	0.000	0.000	0.000	0.000
166	A	174	TYR	0	-0.050	-0.010	31.671	0.058	0.058	0.000	0.000	0.000	0.000
167	A	175	ILE	0	-0.034	-0.019	29.246	0.104	0.104	0.000	0.000	0.000	0.000
168	A	176	GLY	0	-0.006	0.002	32.746	0.154	0.154	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.032	-0.006	31.128	0.211	0.211	0.000	0.000	0.000	0.000
170	A	178	ASN	0	-0.041	-0.019	33.953	-0.084	-0.084	0.000	0.000	0.000	0.000
171	A	179	SER	0	-0.003	-0.013	32.409	-0.122	-0.122	0.000	0.000	0.000	0.000
172	A	180	GLY	0	0.022	0.016	34.148	0.316	0.316	0.000	0.000	0.000	0.000
173	A	181	ILE	0	0.016	0.019	31.110	-0.255	-0.255	0.000	0.000	0.000	0.000
174	A	182	LEU	0	-0.003	0.003	28.855	-0.407	-0.407	0.000	0.000	0.000	0.000
175	A	183	ASP	-1	-0.797	-0.857	26.235	-11.920	-11.920	0.000	0.000	0.000	0.000
176	A	184	GLN	0	0.067	0.022	25.358	-0.373	-0.373	0.000	0.000	0.000	0.000
177	A	185	PHE	0	0.057	0.022	25.666	-0.383	-0.383	0.000	0.000	0.000	0.000
178	A	186	ALA	0	-0.035	-0.019	24.813	-0.262	-0.262	0.000	0.000	0.000	0.000
179	A	187	ILE	0	-0.032	-0.013	20.213	-0.417	-0.417	0.000	0.000	0.000	0.000
180	A	188	GLY	0	0.024	0.015	21.302	-0.636	-0.636	0.000	0.000	0.000	0.000
181	A	189	PHE	0	-0.021	-0.022	23.586	-0.180	-0.180	0.000	0.000	0.000	0.000
182	A	190	GLY	0	0.060	0.044	21.558	0.224	0.224	0.000	0.000	0.000	0.000
183	A	191	GLU	-1	-0.856	-0.933	20.732	-12.962	-12.962	0.000	0.000	0.000	0.000
184	A	192	VAL	0	0.011	0.009	16.668	0.033	0.033	0.000	0.000	0.000	0.000
185	A	193	LYS	1	0.782	0.888	19.366	12.811	12.811	0.000	0.000	0.000	0.000
186	A	194	LYS	1	0.837	0.906	21.909	13.040	13.040	0.000	0.000	0.000	0.000
187	A	195	ALA	0	0.001	0.009	23.789	-0.462	-0.462	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.026	-0.013	25.530	0.254	0.254	0.000	0.000	0.000	0.000
189	A	197	GLU	-1	-0.884	-0.953	28.816	-8.990	-8.990	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.006	-0.018	31.137	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	199	ASP	-1	-0.759	-0.860	33.851	-7.865	-7.865	0.000	0.000	0.000	0.000
192	A	200	CYS	0	-0.057	-0.026	35.146	-0.211	-0.211	0.000	0.000	0.000	0.000
193	A	201	ASN	0	-0.017	0.006	37.206	0.072	0.072	0.000	0.000	0.000	0.000
194	A	202	THR	0	-0.065	-0.052	39.952	0.021	0.021	0.000	0.000	0.000	0.000
195	A	203	LEU	0	-0.021	-0.005	34.631	-0.061	-0.061	0.000	0.000	0.000	0.000
196	A	204	LYS	1	0.815	0.911	35.291	8.488	8.488	0.000	0.000	0.000	0.000
197	A	205	TYR	0	0.025	0.008	29.221	0.055	0.055	0.000	0.000	0.000	0.000
198	A	206	GLU	-1	-0.903	-0.955	32.469	-8.550	-8.550	0.000	0.000	0.000	0.000
199	A	207	MET	0	-0.004	0.018	25.529	-0.051	-0.051	0.000	0.000	0.000	0.000
200	A	208	VAL	0	0.011	0.010	29.335	0.213	0.213	0.000	0.000	0.000	0.000
201	A	209	PRO	0	-0.042	-0.014	26.882	-0.517	-0.517	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.007	-0.018	24.328	0.353	0.353	0.000	0.000	0.000	0.000
203	A	211	GLU	-1	-0.846	-0.915	25.884	-11.169	-11.169	0.000	0.000	0.000	0.000
204	A	212	LEU	0	0.019	0.001	25.466	0.422	0.422	0.000	0.000	0.000	0.000
205	A	213	ARG	1	0.856	0.914	28.631	9.522	9.522	0.000	0.000	0.000	0.000
206	A	214	ASP	-1	-0.867	-0.928	27.293	-10.456	-10.456	0.000	0.000	0.000	0.000
207	A	215	TYR	0	-0.051	-0.027	27.597	0.014	0.014	0.000	0.000	0.000	0.000
208	A	216	ASP	-1	-0.790	-0.868	22.620	-13.916	-13.916	0.000	0.000	0.000	0.000
209	A	217	ILE	0	0.021	0.002	23.040	0.518	0.518	0.000	0.000	0.000	0.000
210	A	218	VAL	0	-0.034	-0.012	22.282	-0.757	-0.757	0.000	0.000	0.000	0.000
211	A	219	ILE	0	-0.004	-0.007	19.517	0.473	0.473	0.000	0.000	0.000	0.000
212	A	220	MET	0	-0.038	-0.015	22.643	-0.247	-0.247	0.000	0.000	0.000	0.000
213	A	221	ASN	0	0.046	0.013	21.202	0.878	0.878	0.000	0.000	0.000	0.000
214	A	222	THR	0	0.020	-0.018	24.363	0.003	0.003	0.000	0.000	0.000	0.000
215	A	223	ASN	0	-0.042	-0.019	22.801	-0.295	-0.295	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.854	0.931	25.421	9.281	9.281	0.000	0.000	0.000	0.000
217	A	225	PRO	0	-0.008	-0.001	28.392	-0.146	-0.146	0.000	0.000	0.000	0.000
218	A	226	ARG	1	0.838	0.912	27.635	11.028	11.028	0.000	0.000	0.000	0.000
219	A	227	ALA	0	0.017	0.016	30.276	-0.267	-0.267	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.017	-0.009	26.403	0.022	0.022	0.000	0.000	0.000	0.000
221	A	229	THR	0	0.023	0.005	30.767	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	230	GLU	-1	-0.855	-0.937	31.501	-9.667	-9.667	0.000	0.000	0.000	0.000
223	A	231	SER	0	0.011	0.006	34.918	0.132	0.132	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.818	0.879	37.777	7.674	7.674	0.000	0.000	0.000	0.000
225	A	233	TYR	0	0.063	0.051	33.538	0.051	0.051	0.000	0.000	0.000	0.000
226	A	234	ASN	0	0.003	-0.020	36.705	0.221	0.221	0.000	0.000	0.000	0.000
227	A	235	GLU	-1	-0.843	-0.894	39.761	-7.307	-7.307	0.000	0.000	0.000	0.000
228	A	236	ARG	1	0.828	0.904	39.389	7.780	7.780	0.000	0.000	0.000	0.000
229	A	237	PHE	0	0.004	0.016	38.190	0.183	0.183	0.000	0.000	0.000	0.000
230	A	238	ALA	0	-0.016	-0.008	41.452	0.141	0.141	0.000	0.000	0.000	0.000
231	A	239	GLU	-1	-0.801	-0.895	44.020	-7.059	-7.059	0.000	0.000	0.000	0.000
232	A	240	THR	0	-0.002	-0.020	42.937	0.126	0.126	0.000	0.000	0.000	0.000
233	A	241	ARG	1	0.968	0.992	43.948	7.442	7.442	0.000	0.000	0.000	0.000
234	A	242	GLU	-1	-0.820	-0.885	46.812	-5.962	-5.962	0.000	0.000	0.000	0.000
235	A	243	ALA	0	-0.002	-0.008	48.545	0.142	0.142	0.000	0.000	0.000	0.000
236	A	244	LEU	0	0.011	0.009	46.572	0.117	0.117	0.000	0.000	0.000	0.000
237	A	245	LYS	1	0.925	0.967	49.876	6.222	6.222	0.000	0.000	0.000	0.000
238	A	246	ARG	1	0.789	0.872	52.348	6.035	6.035	0.000	0.000	0.000	0.000
239	A	247	MET	0	0.011	0.027	51.258	0.158	0.158	0.000	0.000	0.000	0.000
240	A	248	GLN	0	-0.010	-0.018	50.209	0.121	0.121	0.000	0.000	0.000	0.000
241	A	249	THR	0	-0.113	-0.054	54.805	0.127	0.127	0.000	0.000	0.000	0.000
242	A	250	ARG	1	0.825	0.897	57.802	5.327	5.327	0.000	0.000	0.000	0.000
243	A	251	LEU	0	0.008	0.020	54.308	0.056	0.056	0.000	0.000	0.000	0.000
244	A	252	ASP	-1	-0.952	-0.972	55.088	-5.930	-5.930	0.000	0.000	0.000	0.000
245	A	253	ILE	0	-0.018	0.007	50.152	-0.043	-0.043	0.000	0.000	0.000	0.000
246	A	254	GLN	0	-0.024	-0.023	47.564	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	255	SER	0	-0.084	-0.036	44.345	-0.173	-0.173	0.000	0.000	0.000	0.000
248	A	256	LEU	0	0.028	0.004	44.943	0.138	0.138	0.000	0.000	0.000	0.000
249	A	257	GLY	0	-0.020	-0.005	43.469	0.072	0.072	0.000	0.000	0.000	0.000
250	A	258	GLU	-1	-0.786	-0.898	44.403	-6.726	-6.726	0.000	0.000	0.000	0.000
251	A	259	LEU	0	-0.018	0.014	47.392	0.105	0.105	0.000	0.000	0.000	0.000
252	A	260	SER	0	-0.024	-0.040	47.651	-0.154	-0.154	0.000	0.000	0.000	0.000
253	A	261	ASN	0	0.013	-0.021	46.493	-0.048	-0.048	0.000	0.000	0.000	0.000
254	A	262	GLU	-1	-0.914	-0.944	49.900	-5.673	-5.673	0.000	0.000	0.000	0.000
255	A	263	GLU	-1	-0.820	-0.876	52.387	-6.045	-6.045	0.000	0.000	0.000	0.000
256	A	264	PHE	0	0.001	0.006	50.142	0.045	0.045	0.000	0.000	0.000	0.000
257	A	265	ASP	-1	-0.794	-0.889	51.861	-6.194	-6.194	0.000	0.000	0.000	0.000
258	A	266	ALA	0	-0.054	-0.016	54.019	0.088	0.088	0.000	0.000	0.000	0.000
259	A	267	ASN	0	-0.052	-0.039	55.469	0.183	0.183	0.000	0.000	0.000	0.000
260	A	268	THR	0	-0.010	-0.008	53.159	0.003	0.003	0.000	0.000	0.000	0.000
261	A	269	ASP	-1	-0.879	-0.943	55.599	-5.360	-5.360	0.000	0.000	0.000	0.000
262	A	270	LEU	0	-0.077	-0.035	56.381	0.052	0.052	0.000	0.000	0.000	0.000
263	A	271	ILE	0	-0.027	-0.014	51.291	-0.030	-0.030	0.000	0.000	0.000	0.000
264	A	272	GLY	0	0.001	0.016	55.233	0.012	0.012	0.000	0.000	0.000	0.000
265	A	273	ASP	-1	-0.868	-0.943	52.502	-6.091	-6.091	0.000	0.000	0.000	0.000
266	A	274	GLU	-1	-0.887	-0.959	53.306	-5.828	-5.828	0.000	0.000	0.000	0.000
267	A	275	THR	0	-0.033	-0.010	47.969	-0.141	-0.141	0.000	0.000	0.000	0.000
268	A	276	LEU	0	-0.031	-0.024	48.544	-0.166	-0.166	0.000	0.000	0.000	0.000
269	A	277	ILE	0	-0.021	0.004	49.085	-0.123	-0.123	0.000	0.000	0.000	0.000
270	A	278	LYS	1	0.865	0.955	46.906	6.589	6.589	0.000	0.000	0.000	0.000
271	A	279	ARG	1	0.730	0.844	43.714	6.907	6.907	0.000	0.000	0.000	0.000
272	A	280	ALA	0	0.057	0.007	44.533	-0.169	-0.169	0.000	0.000	0.000	0.000
273	A	281	ARG	1	0.848	0.915	46.125	6.403	6.403	0.000	0.000	0.000	0.000
274	A	282	HIS	1	0.823	0.899	38.352	7.941	7.941	0.000	0.000	0.000	0.000
275	A	283	ALA	0	0.025	0.013	41.545	-0.156	-0.156	0.000	0.000	0.000	0.000
276	A	284	VAL	0	-0.004	0.011	42.431	-0.124	-0.124	0.000	0.000	0.000	0.000
277	A	285	TYR	0	-0.097	-0.101	44.132	-0.125	-0.125	0.000	0.000	0.000	0.000
278	A	286	GLU	-1	-0.770	-0.837	36.386	-8.641	-8.641	0.000	0.000	0.000	0.000
279	A	287	ASN	0	0.060	0.051	39.558	-0.367	-0.367	0.000	0.000	0.000	0.000
280	A	288	ASN	0	-0.072	-0.056	40.898	-0.146	-0.146	0.000	0.000	0.000	0.000
281	A	289	ARG	1	0.814	0.901	38.817	7.869	7.869	0.000	0.000	0.000	0.000
282	A	290	THR	0	-0.009	-0.020	35.430	-0.178	-0.178	0.000	0.000	0.000	0.000
283	A	291	LYS	1	0.940	0.989	37.671	7.270	7.270	0.000	0.000	0.000	0.000
284	A	292	ILE	0	-0.069	-0.032	40.000	0.025	0.025	0.000	0.000	0.000	0.000
285	A	293	ALA	0	-0.005	-0.003	36.093	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	294	GLN	0	0.045	0.034	34.278	0.043	0.043	0.000	0.000	0.000	0.000
287	A	295	LYS	1	1.017	1.006	35.907	7.211	7.211	0.000	0.000	0.000	0.000
288	A	296	ALA	0	-0.061	-0.032	37.778	0.037	0.037	0.000	0.000	0.000	0.000
289	A	297	PHE	0	-0.032	-0.020	28.347	-0.045	-0.045	0.000	0.000	0.000	0.000
290	A	298	VAL	0	0.023	0.012	34.381	-0.118	-0.118	0.000	0.000	0.000	0.000
291	A	299	ALA	0	-0.068	-0.026	35.744	0.056	0.056	0.000	0.000	0.000	0.000
292	A	300	GLY	0	0.039	0.028	34.892	0.122	0.122	0.000	0.000	0.000	0.000
293	A	301	ASN	0	-0.032	-0.009	35.968	-0.119	-0.119	0.000	0.000	0.000	0.000
294	A	302	LEU	0	0.051	0.009	31.177	0.072	0.072	0.000	0.000	0.000	0.000
295	A	303	THR	0	0.029	0.021	34.926	-0.171	-0.171	0.000	0.000	0.000	0.000
296	A	304	LYS	1	0.841	0.930	37.540	7.499	7.499	0.000	0.000	0.000	0.000
297	A	305	PHE	0	0.037	0.008	30.804	0.070	0.070	0.000	0.000	0.000	0.000
298	A	306	GLY	0	0.034	0.021	34.478	-0.064	-0.064	0.000	0.000	0.000	0.000
299	A	307	GLU	-1	-0.841	-0.935	35.377	-7.514	-7.514	0.000	0.000	0.000	0.000
300	A	308	LEU	0	-0.046	-0.019	37.706	0.163	0.163	0.000	0.000	0.000	0.000
301	A	309	LEU	0	0.010	0.012	31.297	0.006	0.006	0.000	0.000	0.000	0.000
302	A	310	ASN	0	0.067	0.023	35.190	-0.195	-0.195	0.000	0.000	0.000	0.000
303	A	311	ALA	0	-0.023	-0.011	37.526	0.111	0.111	0.000	0.000	0.000	0.000
304	A	312	SER	0	-0.064	-0.049	35.879	0.078	0.078	0.000	0.000	0.000	0.000
305	A	313	HIS	0	0.004	-0.019	34.449	-0.146	-0.146	0.000	0.000	0.000	0.000
306	A	314	ALA	0	0.050	0.024	37.026	0.068	0.068	0.000	0.000	0.000	0.000
307	A	315	SER	0	-0.001	0.023	40.451	0.100	0.100	0.000	0.000	0.000	0.000
308	A	316	LEU	0	-0.022	-0.024	34.776	0.096	0.096	0.000	0.000	0.000	0.000
309	A	317	LYS	1	0.815	0.912	38.896	7.607	7.607	0.000	0.000	0.000	0.000
310	A	318	ASP	-1	-0.891	-0.960	40.268	-7.223	-7.223	0.000	0.000	0.000	0.000
311	A	319	ASP	-1	-0.807	-0.881	43.560	-6.640	-6.640	0.000	0.000	0.000	0.000
312	A	320	TYR	0	-0.039	-0.044	38.689	0.156	0.156	0.000	0.000	0.000	0.000
313	A	321	GLU	-1	-0.844	-0.886	41.364	-6.998	-6.998	0.000	0.000	0.000	0.000
314	A	322	VAL	0	-0.005	-0.008	36.160	-0.019	-0.019	0.000	0.000	0.000	0.000
315	A	323	THR	0	-0.026	-0.022	35.161	-0.248	-0.248	0.000	0.000	0.000	0.000
316	A	324	GLY	0	0.026	0.010	35.252	-0.179	-0.179	0.000	0.000	0.000	0.000
317	A	325	LEU	0	0.050	0.019	36.178	-0.141	-0.141	0.000	0.000	0.000	0.000
318	A	326	GLU	-1	-0.815	-0.882	31.577	-9.089	-9.089	0.000	0.000	0.000	0.000
319	A	327	LEU	0	-0.001	-0.007	29.797	-0.176	-0.176	0.000	0.000	0.000	0.000
320	A	328	ASP	-1	-0.766	-0.865	32.865	-8.353	-8.353	0.000	0.000	0.000	0.000
321	A	329	THR	0	-0.024	-0.015	33.842	0.076	0.076	0.000	0.000	0.000	0.000
322	A	330	LEU	0	-0.005	0.005	27.992	-0.058	-0.058	0.000	0.000	0.000	0.000
323	A	331	ALA	0	0.006	0.013	31.757	-0.067	-0.067	0.000	0.000	0.000	0.000
324	A	332	GLU	-1	-0.826	-0.909	33.316	-7.821	-7.821	0.000	0.000	0.000	0.000
325	A	333	THR	0	-0.044	-0.025	33.522	0.299	0.299	0.000	0.000	0.000	0.000
326	A	334	ALA	0	0.009	-0.005	30.787	0.007	0.007	0.000	0.000	0.000	0.000
327	A	335	GLN	0	-0.056	-0.042	32.589	0.212	0.212	0.000	0.000	0.000	0.000
328	A	336	LYS	1	0.868	0.942	35.651	8.173	8.173	0.000	0.000	0.000	0.000
329	A	337	GLN	0	-0.063	-0.021	31.974	0.075	0.075	0.000	0.000	0.000	0.000
330	A	338	ALA	0	0.028	0.007	34.822	0.041	0.041	0.000	0.000	0.000	0.000
331	A	339	GLY	0	0.014	0.010	32.855	-0.263	-0.263	0.000	0.000	0.000	0.000
332	A	340	VAL	0	-0.029	-0.008	30.816	-0.407	-0.407	0.000	0.000	0.000	0.000
333	A	341	LEU	0	-0.034	-0.001	32.014	0.308	0.308	0.000	0.000	0.000	0.000
334	A	342	GLY	0	-0.005	-0.013	32.934	0.326	0.326	0.000	0.000	0.000	0.000
335	A	343	ALA	0	-0.052	-0.025	31.228	-0.403	-0.403	0.000	0.000	0.000	0.000
336	A	344	ARG	1	0.764	0.873	30.377	10.327	10.327	0.000	0.000	0.000	0.000
337	A	345	MET	0	-0.003	0.021	30.367	-0.291	-0.291	0.000	0.000	0.000	0.000
338	A	346	THR	0	-0.079	-0.048	25.748	-0.060	-0.060	0.000	0.000	0.000	0.000
339	A	347	GLY	0	0.038	0.027	28.467	-0.220	-0.220	0.000	0.000	0.000	0.000
340	A	348	ALA	0	0.033	0.003	29.359	0.334	0.334	0.000	0.000	0.000	0.000
341	A	349	GLY	0	0.028	0.021	30.736	0.371	0.371	0.000	0.000	0.000	0.000
342	A	350	PHE	0	-0.009	-0.028	31.711	-0.168	-0.168	0.000	0.000	0.000	0.000
343	A	351	GLY	0	0.006	0.002	30.553	-0.028	-0.028	0.000	0.000	0.000	0.000
344	A	352	GLY	0	0.025	0.030	26.327	-0.012	-0.012	0.000	0.000	0.000	0.000
345	A	353	CYS	0	-0.046	-0.014	23.513	-0.242	-0.242	0.000	0.000	0.000	0.000
346	A	354	ALA	0	0.030	0.023	26.185	0.407	0.407	0.000	0.000	0.000	0.000
347	A	355	ILE	0	-0.049	-0.018	24.840	-0.632	-0.632	0.000	0.000	0.000	0.000
348	A	356	ALA	0	0.030	0.005	26.775	0.539	0.539	0.000	0.000	0.000	0.000
349	A	357	LEU	0	-0.001	0.015	26.975	-0.458	-0.458	0.000	0.000	0.000	0.000
350	A	358	VAL	0	-0.013	-0.013	26.636	0.452	0.452	0.000	0.000	0.000	0.000
351	A	359	ALA	0	0.046	0.025	27.144	-0.395	-0.395	0.000	0.000	0.000	0.000
352	A	360	HIS	1	0.870	0.905	21.123	13.271	13.271	0.000	0.000	0.000	0.000
353	A	361	ASP	-1	-0.909	-0.960	25.018	-12.006	-12.006	0.000	0.000	0.000	0.000
354	A	362	ASN	0	-0.063	-0.038	26.849	0.004	0.004	0.000	0.000	0.000	0.000
355	A	363	VAL	0	-0.005	0.012	22.374	0.088	0.088	0.000	0.000	0.000	0.000
356	A	364	SER	0	-0.010	-0.025	22.794	-0.220	-0.220	0.000	0.000	0.000	0.000
357	A	365	ALA	0	-0.034	-0.011	24.599	0.069	0.069	0.000	0.000	0.000	0.000
358	A	366	PHE	0	0.048	0.019	26.341	0.153	0.153	0.000	0.000	0.000	0.000
359	A	367	ARG	1	0.909	0.952	18.482	14.851	14.851	0.000	0.000	0.000	0.000
360	A	368	LYS	1	0.926	0.975	25.183	11.458	11.458	0.000	0.000	0.000	0.000
361	A	369	ALA	0	0.014	0.015	28.018	0.183	0.183	0.000	0.000	0.000	0.000
362	A	370	VAL	0	0.005	-0.004	28.959	0.263	0.263	0.000	0.000	0.000	0.000
363	A	371	GLY	0	-0.024	-0.012	27.723	0.100	0.100	0.000	0.000	0.000	0.000
364	A	372	GLN	0	-0.004	0.001	28.594	-0.043	-0.043	0.000	0.000	0.000	0.000
365	A	373	VAL	0	0.025	0.022	31.467	0.166	0.166	0.000	0.000	0.000	0.000
366	A	374	TYR	0	-0.027	-0.024	29.066	0.284	0.284	0.000	0.000	0.000	0.000
367	A	375	GLU	-1	-0.924	-0.967	28.379	-10.419	-10.419	0.000	0.000	0.000	0.000
368	A	376	GLU	-1	-0.977	-0.988	31.789	-8.345	-8.345	0.000	0.000	0.000	0.000
369	A	377	VAL	0	-0.063	-0.033	35.485	0.213	0.213	0.000	0.000	0.000	0.000
370	A	378	VAL	0	-0.048	-0.030	32.518	0.186	0.186	0.000	0.000	0.000	0.000
371	A	379	GLY	0	0.000	0.014	34.157	0.008	0.008	0.000	0.000	0.000	0.000
372	A	380	TYR	0	-0.044	-0.027	28.380	-0.228	-0.228	0.000	0.000	0.000	0.000
373	A	381	PRO	0	0.055	0.032	25.238	0.072	0.072	0.000	0.000	0.000	0.000
374	A	382	ALA	0	0.017	0.020	25.843	-0.137	-0.137	0.000	0.000	0.000	0.000
375	A	383	SER	0	-0.086	-0.052	20.171	-0.357	-0.357	0.000	0.000	0.000	0.000
376	A	384	PHE	0	0.005	-0.001	20.983	0.095	0.095	0.000	0.000	0.000	0.000
377	A	385	TYR	0	0.012	-0.001	17.249	-0.676	-0.676	0.000	0.000	0.000	0.000
378	A	386	VAL	0	0.004	0.006	17.759	0.808	0.808	0.000	0.000	0.000	0.000
379	A	387	ALA	0	-0.003	0.000	17.595	-0.908	-0.908	0.000	0.000	0.000	0.000
380	A	388	GLN	0	0.005	0.017	12.806	-0.628	-0.628	0.000	0.000	0.000	0.000
381	A	389	ILE	0	0.005	0.009	16.958	-0.493	-0.493	0.000	0.000	0.000	0.000
382	A	390	GLY	0	0.052	0.019	15.979	-0.243	-0.243	0.000	0.000	0.000	0.000
383	A	391	SER	0	-0.032	-0.008	16.250	0.684	0.684	0.000	0.000	0.000	0.000
384	A	392	GLY	0	0.016	0.003	17.457	-0.534	-0.534	0.000	0.000	0.000	0.000
385	A	393	SER	0	-0.011	-0.034	17.426	-0.560	-0.560	0.000	0.000	0.000	0.000
386	A	394	THR	0	-0.051	-0.023	14.698	1.396	1.396	0.000	0.000	0.000	0.000
387	A	395	LYS	1	0.930	0.954	15.775	14.268	14.268	0.000	0.000	0.000	0.000
388	A	396	LEU	-1	-0.916	-0.953	10.347	-26.672	-26.672	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:THR)