FMO DATABASE

FMODB ID: N814Q

Calculation Name: 3BF5-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion | s-1,2-propanediol

Ligand 3-letter code: PO4 | PGO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3BF5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HJT3

Base Structure: X-ray

Registration Date: 2025-10-04

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	284
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4073468.75377
FMO2-HF: Nuclear repulsion	3959079.429115
FMO2-HF: Total energy	-114389.324655
FMO2-MP2: Total energy	-114718.58429

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-51.442	-50.587	-0.001	-0.313	-0.541	-0.001

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.854 / q_NPA : 0.911

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	2	ARG	1	0.844	0.931	3.833	49.023	49.878	-0.001	-0.313	-0.541	-0.001
4	A	3	PHE	0	0.023	0.012	6.571	2.669	2.669	0.000	0.000	0.000	0.000
5	A	4	LEU	0	0.013	0.008	9.932	0.939	0.939	0.000	0.000	0.000	0.000
6	A	5	ALA	0	0.011	0.026	11.884	-1.008	-1.008	0.000	0.000	0.000	0.000
7	A	6	TYR	0	-0.005	-0.022	13.337	1.123	1.123	0.000	0.000	0.000	0.000
8	A	7	PHE	0	0.040	0.018	14.914	0.092	0.092	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.038	0.034	19.405	0.551	0.551	0.000	0.000	0.000	0.000
10	A	9	HIS	0	-0.005	0.018	22.922	-0.518	-0.518	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.021	0.021	21.757	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	11	ASN	0	-0.010	-0.021	25.707	0.292	0.292	0.000	0.000	0.000	0.000
13	A	12	ILE	0	-0.003	0.013	29.498	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	13	ASP	-1	-0.781	-0.873	32.366	-9.146	-9.146	0.000	0.000	0.000	0.000
15	A	14	VAL	0	-0.002	-0.014	35.658	0.016	0.016	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.020	-0.005	38.645	0.146	0.146	0.000	0.000	0.000	0.000
17	A	16	ILE	0	0.012	-0.001	41.425	0.105	0.105	0.000	0.000	0.000	0.000
18	A	17	SER	0	0.032	0.019	44.944	0.054	0.054	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.020	-0.021	47.702	0.110	0.110	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.750	-0.860	51.266	-5.879	-5.879	0.000	0.000	0.000	0.000
21	A	20	SER	0	-0.054	-0.036	54.394	0.031	0.031	0.000	0.000	0.000	0.000
22	A	21	ILE	0	0.018	0.017	48.602	0.022	0.022	0.000	0.000	0.000	0.000
23	A	22	PRO	0	0.006	0.010	52.563	0.066	0.066	0.000	0.000	0.000	0.000
24	A	23	ARG	1	0.869	0.928	53.941	5.688	5.688	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.858	-0.928	54.811	-5.794	-5.794	0.000	0.000	0.000	0.000
26	A	25	GLY	0	0.014	0.014	55.963	0.090	0.090	0.000	0.000	0.000	0.000
27	A	26	SER	0	-0.038	-0.023	54.271	-0.100	-0.100	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.002	-0.006	52.367	0.105	0.105	0.000	0.000	0.000	0.000
29	A	28	ASN	0	-0.024	-0.012	53.232	-0.085	-0.085	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.013	-0.004	47.270	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.799	0.884	50.541	5.966	5.966	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.796	-0.864	44.861	-7.232	-7.232	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.006	0.000	43.035	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	33	ARG	1	0.847	0.892	40.297	7.531	7.531	0.000	0.000	0.000	0.000
35	A	34	PRO	0	0.007	0.011	35.345	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.872	0.916	33.923	8.993	8.993	0.000	0.000	0.000	0.000
37	A	36	PHE	0	0.002	-0.003	29.512	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	37	GLY	0	0.080	0.038	28.586	0.078	0.078	0.000	0.000	0.000	0.000
39	A	38	GLY	0	-0.014	0.012	27.712	-0.284	-0.284	0.000	0.000	0.000	0.000
40	A	39	THR	0	0.062	0.022	25.235	-0.328	-0.328	0.000	0.000	0.000	0.000
41	A	40	ALA	0	0.006	0.015	21.229	-0.424	-0.424	0.000	0.000	0.000	0.000
42	A	41	GLY	0	0.015	0.010	22.215	-0.467	-0.467	0.000	0.000	0.000	0.000
43	A	42	ASN	0	-0.026	-0.028	24.351	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	43	PHE	0	-0.003	0.008	17.928	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	44	ALA	0	0.009	0.006	20.060	-0.254	-0.254	0.000	0.000	0.000	0.000
46	A	45	ILE	0	0.027	0.011	20.992	-0.313	-0.313	0.000	0.000	0.000	0.000
47	A	46	VAL	0	0.005	0.003	23.865	0.028	0.028	0.000	0.000	0.000	0.000
48	A	47	ALA	0	-0.001	-0.009	18.973	-0.058	-0.058	0.000	0.000	0.000	0.000
49	A	48	GLN	0	-0.038	-0.012	18.349	-1.097	-1.097	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.772	0.893	20.508	11.076	11.076	0.000	0.000	0.000	0.000
51	A	50	PHE	0	-0.009	-0.019	21.764	0.309	0.309	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.825	0.920	17.947	14.146	14.146	0.000	0.000	0.000	0.000
53	A	52	ILE	0	0.004	0.010	15.917	-1.038	-1.038	0.000	0.000	0.000	0.000
54	A	53	PRO	0	-0.026	-0.015	11.403	-0.319	-0.319	0.000	0.000	0.000	0.000
55	A	54	PHE	0	-0.005	-0.011	12.872	-0.544	-0.544	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.818	-0.876	9.244	-32.459	-32.459	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.022	-0.016	12.650	0.686	0.686	0.000	0.000	0.000	0.000
58	A	57	TYR	0	-0.006	-0.012	10.718	-0.108	-0.108	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.002	-0.049	17.408	1.008	1.008	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.031	0.012	20.746	-0.532	-0.532	0.000	0.000	0.000	0.000
61	A	60	VAL	0	-0.022	-0.020	23.506	0.499	0.499	0.000	0.000	0.000	0.000
62	A	61	GLY	0	0.044	0.026	26.082	-0.142	-0.142	0.000	0.000	0.000	0.000
63	A	62	MET	0	-0.041	-0.006	26.196	0.112	0.112	0.000	0.000	0.000	0.000
64	A	63	LYS	1	0.828	0.897	29.786	9.727	9.727	0.000	0.000	0.000	0.000
65	A	64	THR	0	-0.044	-0.051	31.715	0.341	0.341	0.000	0.000	0.000	0.000
66	A	65	HIS	0	0.017	0.022	27.415	0.295	0.295	0.000	0.000	0.000	0.000
67	A	66	ARG	1	0.864	0.931	28.193	10.350	10.350	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.870	-0.940	28.361	-10.184	-10.184	0.000	0.000	0.000	0.000
69	A	68	TYR	0	-0.074	-0.036	26.555	-0.230	-0.230	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.009	-0.010	22.418	-0.383	-0.383	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.067	0.039	24.434	-0.387	-0.387	0.000	0.000	0.000	0.000
72	A	71	MET	0	-0.005	0.012	26.307	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	72	ILE	0	0.014	-0.002	21.523	-0.213	-0.213	0.000	0.000	0.000	0.000
74	A	73	GLU	-1	-0.838	-0.898	20.684	-14.875	-14.875	0.000	0.000	0.000	0.000
75	A	74	SER	0	-0.095	-0.048	22.299	-0.139	-0.139	0.000	0.000	0.000	0.000
76	A	75	MET	0	-0.020	-0.003	23.398	-0.075	-0.075	0.000	0.000	0.000	0.000
77	A	76	GLY	0	0.013	0.016	20.173	-0.375	-0.375	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.035	-0.021	17.898	-1.160	-1.160	0.000	0.000	0.000	0.000
79	A	78	ASN	0	0.003	0.000	12.006	1.482	1.482	0.000	0.000	0.000	0.000
80	A	79	THR	0	-0.017	-0.039	15.916	-0.815	-0.815	0.000	0.000	0.000	0.000
81	A	80	GLY	0	-0.005	-0.001	14.426	0.510	0.510	0.000	0.000	0.000	0.000
82	A	81	HIS	1	0.775	0.893	9.367	28.701	28.701	0.000	0.000	0.000	0.000
83	A	82	VAL	0	-0.015	0.006	14.920	0.438	0.438	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.899	-0.936	18.776	-15.171	-15.171	0.000	0.000	0.000	0.000
85	A	84	LYS	1	0.838	0.895	19.207	16.522	16.522	0.000	0.000	0.000	0.000
86	A	85	PHE	0	0.058	0.031	23.968	0.169	0.169	0.000	0.000	0.000	0.000
87	A	86	GLU	-1	-0.812	-0.904	27.092	-10.481	-10.481	0.000	0.000	0.000	0.000
88	A	87	ASP	-1	-0.892	-0.944	29.589	-9.293	-9.293	0.000	0.000	0.000	0.000
89	A	88	GLU	-1	-0.880	-0.930	29.548	-9.873	-9.873	0.000	0.000	0.000	0.000
90	A	89	SER	0	-0.041	-0.027	31.918	0.093	0.093	0.000	0.000	0.000	0.000
91	A	90	GLY	0	-0.005	0.004	31.700	-0.088	-0.088	0.000	0.000	0.000	0.000
92	A	91	PRO	0	-0.007	0.008	27.603	-0.278	-0.278	0.000	0.000	0.000	0.000
93	A	92	ILE	0	-0.009	-0.022	30.647	-0.088	-0.088	0.000	0.000	0.000	0.000
94	A	93	CYS	0	0.002	0.007	33.856	0.295	0.295	0.000	0.000	0.000	0.000
95	A	94	TYR	0	0.025	0.019	36.662	0.055	0.055	0.000	0.000	0.000	0.000
96	A	95	ILE	0	-0.018	-0.016	37.694	0.135	0.135	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.022	0.029	41.892	0.086	0.086	0.000	0.000	0.000	0.000
98	A	97	THR	0	0.005	-0.017	44.557	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	98	ASP	-1	-0.753	-0.880	47.056	-6.236	-6.236	0.000	0.000	0.000	0.000
100	A	99	GLY	0	-0.011	0.007	48.782	0.147	0.147	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.794	0.889	49.794	6.018	6.018	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.856	0.932	49.576	6.298	6.298	0.000	0.000	0.000	0.000
103	A	102	GLN	0	0.012	0.001	41.070	0.021	0.021	0.000	0.000	0.000	0.000
104	A	103	VAL	0	-0.042	-0.019	45.236	0.060	0.060	0.000	0.000	0.000	0.000
105	A	104	SER	0	0.016	0.006	39.663	0.008	0.008	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.014	-0.008	41.090	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	106	MET	0	-0.003	0.004	32.088	-0.045	-0.045	0.000	0.000	0.000	0.000
108	A	107	HIS	0	0.009	0.008	34.880	0.171	0.171	0.000	0.000	0.000	0.000
109	A	108	GLN	0	0.072	0.027	30.770	-0.461	-0.461	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.026	0.021	30.641	-0.333	-0.333	0.000	0.000	0.000	0.000
111	A	110	ALA	0	0.074	0.048	26.958	-0.164	-0.164	0.000	0.000	0.000	0.000
112	A	111	MET	0	-0.053	-0.021	23.908	-0.574	-0.574	0.000	0.000	0.000	0.000
113	A	112	ALA	0	-0.080	-0.047	27.402	-0.103	-0.103	0.000	0.000	0.000	0.000
114	A	113	ALA	0	-0.002	0.009	28.322	0.008	0.008	0.000	0.000	0.000	0.000
115	A	114	TRP	0	-0.026	-0.010	18.627	-0.239	-0.239	0.000	0.000	0.000	0.000
116	A	115	ALA	0	0.020	0.009	22.967	0.215	0.215	0.000	0.000	0.000	0.000
117	A	116	PRO	0	-0.053	-0.009	19.013	-0.631	-0.631	0.000	0.000	0.000	0.000
118	A	117	GLN	0	0.008	-0.009	14.717	0.430	0.430	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.022	-0.014	11.641	-0.342	-0.342	0.000	0.000	0.000	0.000
120	A	119	ALA	0	-0.018	0.004	10.390	-0.215	-0.215	0.000	0.000	0.000	0.000
121	A	120	ASP	-1	-0.826	-0.898	5.891	-48.227	-48.227	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.768	-0.872	6.051	-25.694	-25.694	0.000	0.000	0.000	0.000
123	A	122	TYR	0	-0.083	-0.091	6.342	-8.541	-8.541	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.785	-0.856	8.657	-22.550	-22.550	0.000	0.000	0.000	0.000
125	A	124	TYR	0	-0.002	-0.004	10.516	2.619	2.619	0.000	0.000	0.000	0.000
126	A	125	VAL	0	0.009	0.004	12.889	-1.699	-1.699	0.000	0.000	0.000	0.000
127	A	126	HIS	0	-0.008	0.014	15.149	0.727	0.727	0.000	0.000	0.000	0.000
128	A	127	PHE	0	0.026	-0.004	16.794	-0.291	-0.291	0.000	0.000	0.000	0.000
129	A	128	SER	0	0.002	-0.017	21.024	0.779	0.779	0.000	0.000	0.000	0.000
130	A	129	THR	0	-0.036	-0.019	24.265	0.154	0.154	0.000	0.000	0.000	0.000
131	A	130	GLY	0	0.017	0.000	24.723	-0.514	-0.514	0.000	0.000	0.000	0.000
132	A	131	PRO	0	-0.015	0.006	23.952	0.127	0.127	0.000	0.000	0.000	0.000
133	A	132	ASN	0	0.036	-0.005	23.179	-0.242	-0.242	0.000	0.000	0.000	0.000
134	A	133	TYR	0	0.028	-0.003	20.991	-0.713	-0.713	0.000	0.000	0.000	0.000
135	A	134	LEU	0	0.014	0.017	20.913	-0.602	-0.602	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.888	-0.945	22.109	-13.285	-13.285	0.000	0.000	0.000	0.000
137	A	136	MET	0	-0.012	0.018	16.808	-0.868	-0.868	0.000	0.000	0.000	0.000
138	A	137	ALA	0	0.036	0.018	17.642	-0.781	-0.781	0.000	0.000	0.000	0.000
139	A	138	LYS	1	0.820	0.910	19.304	13.355	13.355	0.000	0.000	0.000	0.000
140	A	139	SER	0	-0.102	-0.049	17.093	0.050	0.050	0.000	0.000	0.000	0.000
141	A	140	ILE	0	-0.009	0.006	13.317	-0.567	-0.567	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.923	0.944	12.407	20.813	20.813	0.000	0.000	0.000	0.000
143	A	142	SER	0	-0.008	-0.010	11.603	0.843	0.843	0.000	0.000	0.000	0.000
144	A	143	LYS	1	0.782	0.889	13.072	22.376	22.376	0.000	0.000	0.000	0.000
145	A	144	ILE	0	0.022	0.020	16.054	-0.176	-0.176	0.000	0.000	0.000	0.000
146	A	145	ILE	0	-0.015	-0.009	18.210	0.830	0.830	0.000	0.000	0.000	0.000
147	A	146	PHE	0	0.001	0.010	20.763	-0.146	-0.146	0.000	0.000	0.000	0.000
148	A	147	ASP	-1	-0.752	-0.847	23.811	-12.183	-12.183	0.000	0.000	0.000	0.000
149	A	148	PRO	0	0.001	0.009	25.804	0.023	0.023	0.000	0.000	0.000	0.000
150	A	149	SER	0	0.052	0.020	28.307	0.223	0.223	0.000	0.000	0.000	0.000
151	A	150	GLN	0	0.031	0.002	30.736	-0.076	-0.076	0.000	0.000	0.000	0.000
152	A	151	GLU	-1	-0.812	-0.888	28.641	-11.163	-11.163	0.000	0.000	0.000	0.000
153	A	152	ILE	0	-0.060	-0.022	31.872	-0.065	-0.065	0.000	0.000	0.000	0.000
154	A	153	HIS	0	0.034	-0.011	32.768	0.047	0.047	0.000	0.000	0.000	0.000
155	A	154	LYS	1	0.788	0.892	27.355	11.714	11.714	0.000	0.000	0.000	0.000
156	A	155	TYR	0	-0.013	0.009	26.570	-0.273	-0.273	0.000	0.000	0.000	0.000
157	A	156	SER	0	-0.001	-0.028	32.407	0.315	0.315	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.959	0.981	33.466	8.124	8.124	0.000	0.000	0.000	0.000
159	A	158	ASP	-1	-0.881	-0.959	33.099	-9.307	-9.307	0.000	0.000	0.000	0.000
160	A	159	GLU	-1	-0.853	-0.891	29.561	-10.839	-10.839	0.000	0.000	0.000	0.000
161	A	160	LEU	0	0.003	0.003	28.917	-0.486	-0.486	0.000	0.000	0.000	0.000
162	A	161	LYS	1	0.921	0.964	29.689	9.105	9.105	0.000	0.000	0.000	0.000
163	A	162	LYS	1	0.936	0.980	25.001	11.953	11.953	0.000	0.000	0.000	0.000
164	A	163	PHE	0	0.037	0.000	21.711	-0.524	-0.524	0.000	0.000	0.000	0.000
165	A	164	HIS	0	0.000	0.005	24.788	-0.109	-0.109	0.000	0.000	0.000	0.000
166	A	165	GLU	-1	-0.915	-0.976	26.004	-10.649	-10.649	0.000	0.000	0.000	0.000
167	A	166	ILE	0	-0.061	-0.019	21.598	-0.079	-0.079	0.000	0.000	0.000	0.000
168	A	167	SER	0	-0.082	-0.033	21.155	-0.712	-0.712	0.000	0.000	0.000	0.000
169	A	168	TYR	0	0.018	-0.004	19.252	0.122	0.122	0.000	0.000	0.000	0.000
170	A	169	MET	0	-0.032	-0.030	21.346	0.645	0.645	0.000	0.000	0.000	0.000
171	A	170	SER	0	0.013	0.024	23.518	-0.264	-0.264	0.000	0.000	0.000	0.000
172	A	171	ILE	0	-0.020	-0.012	23.872	0.195	0.195	0.000	0.000	0.000	0.000
173	A	172	PHE	0	0.062	0.031	27.669	0.023	0.023	0.000	0.000	0.000	0.000
174	A	173	ASN	0	0.008	0.019	31.157	0.238	0.238	0.000	0.000	0.000	0.000
175	A	174	ASP	-1	-0.822	-0.927	34.325	-8.101	-8.101	0.000	0.000	0.000	0.000
176	A	175	HIS	0	0.007	0.007	37.585	0.195	0.195	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.816	-0.909	32.466	-9.952	-9.952	0.000	0.000	0.000	0.000
178	A	177	TYR	0	0.049	0.011	33.871	0.040	0.040	0.000	0.000	0.000	0.000
179	A	178	ARG	1	0.799	0.897	35.566	7.948	7.948	0.000	0.000	0.000	0.000
180	A	179	VAL	0	0.066	0.032	36.773	0.056	0.056	0.000	0.000	0.000	0.000
181	A	180	PHE	0	0.020	0.012	31.012	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.870	0.963	35.348	8.351	8.351	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.987	-0.985	37.724	-7.639	-7.639	0.000	0.000	0.000	0.000
184	A	183	MET	0	-0.014	-0.001	36.644	0.008	0.008	0.000	0.000	0.000	0.000
185	A	184	THR	0	-0.046	-0.053	33.302	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	185	GLY	0	-0.029	-0.008	36.575	0.033	0.033	0.000	0.000	0.000	0.000
187	A	186	LEU	0	-0.067	-0.020	33.417	0.083	0.083	0.000	0.000	0.000	0.000
188	A	187	SER	0	0.015	-0.003	37.759	-0.048	-0.048	0.000	0.000	0.000	0.000
189	A	188	SER	0	-0.034	-0.021	36.811	0.029	0.029	0.000	0.000	0.000	0.000
190	A	189	PRO	0	-0.025	-0.016	31.501	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	190	LYS	1	0.894	0.956	30.682	10.043	10.043	0.000	0.000	0.000	0.000
192	A	191	VAL	0	0.012	0.025	25.689	-0.038	-0.038	0.000	0.000	0.000	0.000
193	A	192	THR	0	0.017	0.005	25.640	0.462	0.462	0.000	0.000	0.000	0.000
194	A	193	THR	0	-0.042	-0.026	26.898	-0.365	-0.365	0.000	0.000	0.000	0.000
195	A	194	ILE	0	0.006	0.010	25.959	0.321	0.321	0.000	0.000	0.000	0.000
196	A	195	VAL	0	-0.029	-0.004	29.705	-0.038	-0.038	0.000	0.000	0.000	0.000
197	A	196	THR	0	-0.009	-0.023	31.052	0.176	0.176	0.000	0.000	0.000	0.000
198	A	197	ASN	0	-0.027	-0.038	33.924	0.230	0.230	0.000	0.000	0.000	0.000
199	A	198	GLY	0	0.035	0.022	36.468	0.228	0.228	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.892	-0.944	37.775	-7.526	-7.526	0.000	0.000	0.000	0.000
201	A	200	ARG	1	0.939	0.963	40.306	7.658	7.658	0.000	0.000	0.000	0.000
202	A	201	GLY	0	0.023	0.029	36.256	0.026	0.026	0.000	0.000	0.000	0.000
203	A	202	SER	0	-0.074	-0.044	32.677	-0.242	-0.242	0.000	0.000	0.000	0.000
204	A	203	SER	0	-0.012	-0.029	33.964	0.259	0.259	0.000	0.000	0.000	0.000
205	A	204	LEU	0	-0.001	-0.001	28.093	-0.306	-0.306	0.000	0.000	0.000	0.000
206	A	205	PHE	0	-0.015	-0.019	31.681	0.357	0.357	0.000	0.000	0.000	0.000
207	A	206	MET	0	0.024	0.006	28.352	-0.624	-0.624	0.000	0.000	0.000	0.000
208	A	207	ASP	-1	-0.864	-0.934	30.345	-10.149	-10.149	0.000	0.000	0.000	0.000
209	A	208	GLY	0	-0.029	-0.011	32.684	0.296	0.296	0.000	0.000	0.000	0.000
210	A	209	LYS	1	0.892	0.953	34.939	8.847	8.847	0.000	0.000	0.000	0.000
211	A	210	LYS	1	0.837	0.909	34.981	8.101	8.101	0.000	0.000	0.000	0.000
212	A	211	TYR	0	0.001	0.007	32.982	0.333	0.333	0.000	0.000	0.000	0.000
213	A	212	ASP	-1	-0.806	-0.881	34.824	-8.605	-8.605	0.000	0.000	0.000	0.000
214	A	213	PHE	0	0.023	0.005	31.902	-0.070	-0.070	0.000	0.000	0.000	0.000
215	A	214	PRO	0	0.046	0.031	35.677	-0.122	-0.122	0.000	0.000	0.000	0.000
216	A	215	ALA	0	0.025	0.023	36.879	-0.240	-0.240	0.000	0.000	0.000	0.000
217	A	216	ILE	0	0.000	0.009	35.375	0.208	0.208	0.000	0.000	0.000	0.000
218	A	217	PRO	0	-0.027	-0.015	38.811	-0.082	-0.082	0.000	0.000	0.000	0.000
219	A	218	SER	0	-0.003	0.001	38.435	-0.190	-0.190	0.000	0.000	0.000	0.000
220	A	219	SER	0	-0.079	-0.038	40.660	0.183	0.183	0.000	0.000	0.000	0.000
221	A	220	GLY	0	0.070	0.034	39.747	0.002	0.002	0.000	0.000	0.000	0.000
222	A	221	ASP	-1	-0.889	-0.935	36.888	-8.675	-8.675	0.000	0.000	0.000	0.000
223	A	222	THR	0	0.006	-0.007	36.358	-0.135	-0.135	0.000	0.000	0.000	0.000
224	A	223	VAL	0	-0.055	-0.033	32.956	-0.264	-0.264	0.000	0.000	0.000	0.000
225	A	224	GLY	0	0.033	0.029	30.205	-0.100	-0.100	0.000	0.000	0.000	0.000
226	A	225	ALA	0	0.025	0.034	29.793	-0.401	-0.401	0.000	0.000	0.000	0.000
227	A	226	GLY	0	0.009	-0.006	30.374	-0.201	-0.201	0.000	0.000	0.000	0.000
228	A	227	ASP	-1	-0.828	-0.921	25.890	-12.100	-12.100	0.000	0.000	0.000	0.000
229	A	228	SER	0	0.021	-0.007	25.541	-0.561	-0.561	0.000	0.000	0.000	0.000
230	A	229	PHE	0	-0.040	-0.009	26.750	-0.367	-0.367	0.000	0.000	0.000	0.000
231	A	230	ARG	1	0.797	0.848	23.423	11.755	11.755	0.000	0.000	0.000	0.000
232	A	231	ALA	0	0.043	0.017	22.036	-0.700	-0.700	0.000	0.000	0.000	0.000
233	A	232	GLY	0	0.029	0.013	22.151	-0.518	-0.518	0.000	0.000	0.000	0.000
234	A	233	LEU	0	0.001	-0.001	22.335	-0.206	-0.206	0.000	0.000	0.000	0.000
235	A	234	TYR	0	-0.012	-0.043	17.281	-0.772	-0.772	0.000	0.000	0.000	0.000
236	A	235	LEU	0	0.007	0.018	18.455	-0.946	-0.946	0.000	0.000	0.000	0.000
237	A	236	ALA	0	0.012	0.022	20.065	-0.265	-0.265	0.000	0.000	0.000	0.000
238	A	237	LEU	0	-0.035	-0.017	17.581	-0.227	-0.227	0.000	0.000	0.000	0.000
239	A	238	TYR	0	-0.020	-0.008	12.023	-1.407	-1.407	0.000	0.000	0.000	0.000
240	A	239	ASN	0	-0.056	-0.032	15.873	-0.692	-0.692	0.000	0.000	0.000	0.000
241	A	240	ARG	1	0.782	0.862	11.687	22.862	22.862	0.000	0.000	0.000	0.000
242	A	241	ARG	1	0.913	0.967	18.723	14.657	14.657	0.000	0.000	0.000	0.000
243	A	242	SER	0	0.038	0.016	21.952	-0.422	-0.422	0.000	0.000	0.000	0.000
244	A	243	ILE	0	0.063	0.012	23.376	-0.053	-0.053	0.000	0.000	0.000	0.000
245	A	244	GLU	-1	-0.864	-0.917	25.412	-9.900	-9.900	0.000	0.000	0.000	0.000
246	A	245	LYS	1	0.815	0.889	25.110	11.440	11.440	0.000	0.000	0.000	0.000
247	A	246	GLY	0	0.017	0.004	24.688	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	247	MET	0	-0.030	0.006	25.354	-0.102	-0.102	0.000	0.000	0.000	0.000
249	A	248	ILE	0	-0.008	0.026	28.826	0.237	0.237	0.000	0.000	0.000	0.000
250	A	249	TYR	0	-0.010	-0.040	23.241	-0.070	-0.070	0.000	0.000	0.000	0.000
251	A	250	GLY	0	-0.014	0.004	27.458	0.054	0.054	0.000	0.000	0.000	0.000
252	A	251	THR	0	-0.028	-0.037	28.123	0.265	0.265	0.000	0.000	0.000	0.000
253	A	252	ILE	0	-0.017	-0.004	30.627	0.253	0.253	0.000	0.000	0.000	0.000
254	A	253	ILE	0	-0.018	-0.005	25.683	0.198	0.198	0.000	0.000	0.000	0.000
255	A	254	ALA	0	-0.015	-0.010	29.848	0.125	0.125	0.000	0.000	0.000	0.000
256	A	255	HIS	1	0.859	0.921	31.680	8.809	8.809	0.000	0.000	0.000	0.000
257	A	256	HIS	1	0.811	0.887	32.434	9.569	9.569	0.000	0.000	0.000	0.000
258	A	257	VAL	0	-0.029	-0.007	29.311	0.103	0.103	0.000	0.000	0.000	0.000
259	A	258	ILE	0	-0.048	-0.013	32.747	0.095	0.095	0.000	0.000	0.000	0.000
260	A	259	ASP	-1	-0.827	-0.912	36.059	-8.075	-8.075	0.000	0.000	0.000	0.000
261	A	260	ASP	-1	-0.866	-0.940	34.833	-8.818	-8.818	0.000	0.000	0.000	0.000
262	A	261	GLY	0	0.024	0.023	34.902	0.060	0.060	0.000	0.000	0.000	0.000
263	A	262	ILE	0	-0.018	-0.024	27.239	-0.118	-0.118	0.000	0.000	0.000	0.000
264	A	263	GLU	-1	-0.876	-0.936	29.775	-11.189	-11.189	0.000	0.000	0.000	0.000
265	A	264	ASN	0	-0.015	-0.016	31.967	-0.125	-0.125	0.000	0.000	0.000	0.000
266	A	265	PHE	0	-0.021	0.011	28.457	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	266	SER	0	-0.037	-0.022	29.809	-0.334	-0.334	0.000	0.000	0.000	0.000
268	A	267	LEU	0	0.029	0.012	29.006	0.302	0.302	0.000	0.000	0.000	0.000
269	A	268	ASN	0	-0.044	-0.021	27.947	-0.578	-0.578	0.000	0.000	0.000	0.000
270	A	269	MET	0	0.035	-0.010	23.740	-0.065	-0.065	0.000	0.000	0.000	0.000
271	A	270	GLU	-1	-0.882	-0.922	27.085	-10.402	-10.402	0.000	0.000	0.000	0.000
272	A	271	ASP	-1	-0.798	-0.885	30.184	-8.995	-8.995	0.000	0.000	0.000	0.000
273	A	272	LEU	0	-0.017	0.007	25.804	0.175	0.175	0.000	0.000	0.000	0.000
274	A	273	GLU	-1	-0.760	-0.849	27.218	-11.565	-11.565	0.000	0.000	0.000	0.000
275	A	274	ARG	1	0.846	0.910	29.710	9.078	9.078	0.000	0.000	0.000	0.000
276	A	275	GLU	-1	-0.879	-0.943	33.020	-8.975	-8.975	0.000	0.000	0.000	0.000
277	A	276	THR	0	-0.016	-0.030	29.065	0.070	0.070	0.000	0.000	0.000	0.000
278	A	277	GLU	-1	-0.813	-0.905	30.785	-9.965	-9.965	0.000	0.000	0.000	0.000
279	A	278	ASN	0	-0.065	-0.030	33.990	0.261	0.261	0.000	0.000	0.000	0.000
280	A	279	TYR	0	0.028	-0.013	34.656	0.115	0.115	0.000	0.000	0.000	0.000
281	A	280	ARG	1	0.797	0.888	31.429	10.057	10.057	0.000	0.000	0.000	0.000
282	A	281	ARG	1	0.901	0.955	35.638	7.741	7.741	0.000	0.000	0.000	0.000
283	A	282	MET	0	-0.139	-0.056	38.990	0.216	0.216	0.000	0.000	0.000	0.000
284	A	283	PHE	-1	-0.907	-0.942	36.232	-7.891	-7.891	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)