FMO DATABASE

FMODB ID: 8651Y

Calculation Name: 3QML-D-Xray549

Preferred Name:

Target Type:

Ligand Name: phosphate ion | magnesium ion

Ligand 3-letter code: PO4 | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3QML

Chain ID: D

ChEMBL ID:

UniProt ID: P16474

Base Structure: X-ray

Registration Date: 2025-10-12

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	282
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4098803.021027
FMO2-HF: Nuclear repulsion	3983426.896478
FMO2-HF: Total energy	-115376.12455
FMO2-MP2: Total energy	-115715.341927

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(D:125:GLU)

Summations of interaction energy for fragment #1(D:125:GLU)

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.
-49.752	-50.892	30.831	-13.485	-16.207	0.027

Interaction energy analysis for fragmet #1(D:125:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.062 / q_NPA : -0.039

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	D	127	SER	0	-0.030	-0.033	1.761	-28.536	-31.068	21.310	-10.161	-8.617	0.017
4	D	128	SER	0	-0.012	0.009	3.809	2.370	3.012	0.006	-0.245	-0.404	-0.001
46	D	170	LYS	1	0.810	0.941	2.038	-7.446	-7.167	3.816	-0.845	-3.249	-0.004
50	D	174	HIS	0	-0.034	-0.009	2.199	-11.885	-11.414	5.699	-2.234	-3.937	0.015
5	D	129	ASP	-1	-0.791	-0.896	6.540	-3.970	-3.970	0.000	0.000	0.000	0.000
6	D	130	PHE	0	0.012	0.018	5.237	1.812	1.812	0.000	0.000	0.000	0.000
7	D	131	LYS	1	0.915	0.955	7.572	-1.364	-1.364	0.000	0.000	0.000	0.000
8	D	132	GLU	-1	-0.853	-0.896	9.664	-1.683	-1.683	0.000	0.000	0.000	0.000
9	D	133	MET	0	0.012	-0.005	11.221	0.092	0.092	0.000	0.000	0.000	0.000
10	D	134	ARG	1	0.921	0.975	9.876	-3.318	-3.318	0.000	0.000	0.000	0.000
11	D	135	ASN	0	-0.005	0.001	13.251	0.213	0.213	0.000	0.000	0.000	0.000
12	D	136	ILE	0	-0.030	0.016	15.689	-0.071	-0.071	0.000	0.000	0.000	0.000
13	D	137	ILE	0	-0.025	-0.011	15.541	-0.041	-0.041	0.000	0.000	0.000	0.000
14	D	138	ASP	-1	-0.908	-0.962	15.258	1.603	1.603	0.000	0.000	0.000	0.000
15	D	139	SER	0	-0.131	-0.081	18.582	-0.022	-0.022	0.000	0.000	0.000	0.000
16	D	140	ASN	0	0.009	-0.002	21.159	-0.062	-0.062	0.000	0.000	0.000	0.000
17	D	141	PRO	0	0.017	0.012	22.901	-0.035	-0.035	0.000	0.000	0.000	0.000
18	D	142	THR	0	-0.103	-0.051	23.960	-0.034	-0.034	0.000	0.000	0.000	0.000
19	D	143	LEU	0	0.030	0.026	21.681	-0.013	-0.013	0.000	0.000	0.000	0.000
20	D	144	SER	0	-0.067	-0.073	25.676	-0.030	-0.030	0.000	0.000	0.000	0.000
21	D	145	SER	0	0.004	-0.013	26.282	-0.016	-0.016	0.000	0.000	0.000	0.000
22	D	146	GLN	0	0.004	-0.008	23.465	-0.090	-0.090	0.000	0.000	0.000	0.000
23	D	147	ASP	-1	-0.771	-0.847	22.526	-0.086	-0.086	0.000	0.000	0.000	0.000
24	D	148	ILE	0	0.007	0.000	21.250	-0.019	-0.019	0.000	0.000	0.000	0.000
25	D	149	ALA	0	0.022	0.016	21.307	-0.052	-0.052	0.000	0.000	0.000	0.000
26	D	150	ARG	1	0.954	0.982	18.561	0.615	0.615	0.000	0.000	0.000	0.000
27	D	151	LEU	0	0.032	0.014	16.505	-0.119	-0.119	0.000	0.000	0.000	0.000
28	D	152	GLU	-1	-0.856	-0.911	17.067	-0.422	-0.422	0.000	0.000	0.000	0.000
29	D	153	ASP	-1	-0.904	-0.947	18.470	-0.958	-0.958	0.000	0.000	0.000	0.000
30	D	154	SER	0	-0.065	-0.071	13.434	-0.186	-0.186	0.000	0.000	0.000	0.000
31	D	155	PHE	0	-0.023	-0.020	13.497	-0.228	-0.228	0.000	0.000	0.000	0.000
32	D	156	ASP	-1	-0.945	-0.979	14.947	-1.489	-1.489	0.000	0.000	0.000	0.000
33	D	157	ARG	1	0.830	0.913	11.745	2.257	2.257	0.000	0.000	0.000	0.000
34	D	158	ILE	0	-0.027	-0.017	9.482	-0.383	-0.383	0.000	0.000	0.000	0.000
35	D	159	MET	0	-0.029	0.005	11.702	0.060	0.060	0.000	0.000	0.000	0.000
36	D	160	GLU	-1	-0.938	-0.973	13.386	-2.367	-2.367	0.000	0.000	0.000	0.000
37	D	161	PHE	0	0.010	-0.008	8.802	-0.258	-0.258	0.000	0.000	0.000	0.000
38	D	162	ALA	0	-0.044	-0.023	10.279	0.016	0.016	0.000	0.000	0.000	0.000
39	D	163	HIS	0	0.012	0.002	11.683	0.371	0.371	0.000	0.000	0.000	0.000
40	D	164	ASP	-1	-0.799	-0.867	10.130	-2.661	-2.661	0.000	0.000	0.000	0.000
41	D	165	TYR	0	-0.041	-0.038	10.884	-0.126	-0.126	0.000	0.000	0.000	0.000
42	D	166	LYS	1	0.851	0.899	7.912	3.446	3.446	0.000	0.000	0.000	0.000
43	D	167	HIS	0	-0.038	-0.020	5.894	0.175	0.175	0.000	0.000	0.000	0.000
44	D	168	GLY	0	0.096	0.038	6.861	0.202	0.202	0.000	0.000	0.000	0.000
45	D	169	TYR	0	0.045	0.015	8.478	0.589	0.589	0.000	0.000	0.000	0.000
47	D	171	ILE	0	0.008	-0.017	5.563	1.628	1.628	0.000	0.000	0.000	0.000
48	D	172	ILE	0	-0.022	-0.007	7.339	0.870	0.870	0.000	0.000	0.000	0.000
49	D	173	THR	0	-0.035	-0.035	6.826	0.789	0.789	0.000	0.000	0.000	0.000
51	D	175	GLU	-1	-0.827	-0.940	5.202	1.766	1.766	0.000	0.000	0.000	0.000
52	D	176	PHE	0	0.028	0.035	9.068	-0.565	-0.565	0.000	0.000	0.000	0.000
53	D	177	ALA	0	0.010	-0.001	12.382	-0.273	-0.273	0.000	0.000	0.000	0.000
54	D	178	LEU	0	-0.044	-0.012	11.893	-0.179	-0.179	0.000	0.000	0.000	0.000
55	D	179	LEU	0	0.058	0.023	10.943	-0.281	-0.281	0.000	0.000	0.000	0.000
56	D	180	ALA	0	0.024	0.016	14.492	-0.203	-0.203	0.000	0.000	0.000	0.000
57	D	181	ASN	0	-0.014	-0.015	17.111	-0.177	-0.177	0.000	0.000	0.000	0.000
58	D	182	LEU	0	-0.004	-0.004	15.446	-0.109	-0.109	0.000	0.000	0.000	0.000
59	D	183	SER	0	-0.031	-0.024	18.725	-0.097	-0.097	0.000	0.000	0.000	0.000
60	D	184	LEU	0	-0.021	-0.013	20.404	-0.061	-0.061	0.000	0.000	0.000	0.000
61	D	185	ASN	0	0.015	0.015	22.296	-0.050	-0.050	0.000	0.000	0.000	0.000
62	D	186	GLU	-1	-0.858	-0.938	24.101	0.195	0.195	0.000	0.000	0.000	0.000
63	D	187	ASN	0	-0.051	-0.014	27.017	-0.018	-0.018	0.000	0.000	0.000	0.000
64	D	188	LEU	0	-0.021	0.002	21.423	-0.026	-0.026	0.000	0.000	0.000	0.000
65	D	189	PRO	0	0.023	0.003	24.781	-0.010	-0.010	0.000	0.000	0.000	0.000
66	D	190	LEU	0	0.013	-0.015	24.843	-0.007	-0.007	0.000	0.000	0.000	0.000
67	D	191	THR	0	-0.054	-0.042	24.575	0.014	0.014	0.000	0.000	0.000	0.000
68	D	192	LEU	0	0.045	0.034	18.805	-0.024	-0.024	0.000	0.000	0.000	0.000
69	D	193	ARG	1	0.880	0.958	20.121	-0.161	-0.161	0.000	0.000	0.000	0.000
70	D	194	GLU	-1	-0.769	-0.841	20.993	-0.405	-0.405	0.000	0.000	0.000	0.000
71	D	195	LEU	0	0.012	0.010	18.257	-0.038	-0.038	0.000	0.000	0.000	0.000
72	D	196	SER	0	0.010	0.000	16.143	-0.082	-0.082	0.000	0.000	0.000	0.000
73	D	197	THR	0	-0.047	-0.043	16.479	0.063	0.063	0.000	0.000	0.000	0.000
74	D	198	ARG	1	0.832	0.894	18.392	0.673	0.673	0.000	0.000	0.000	0.000
75	D	199	VAL	0	0.047	0.049	11.801	-0.071	-0.071	0.000	0.000	0.000	0.000
76	D	200	ILE	0	0.033	0.026	14.555	-0.038	-0.038	0.000	0.000	0.000	0.000
77	D	201	THR	0	-0.076	-0.051	16.008	-0.026	-0.026	0.000	0.000	0.000	0.000
78	D	202	SER	0	-0.068	-0.049	14.972	-0.027	-0.027	0.000	0.000	0.000	0.000
79	D	203	CYS	0	-0.040	0.002	11.805	-0.114	-0.114	0.000	0.000	0.000	0.000
80	D	204	LEU	0	-0.028	-0.016	13.712	0.055	0.055	0.000	0.000	0.000	0.000
81	D	205	ARG	1	0.940	0.985	16.954	0.406	0.406	0.000	0.000	0.000	0.000
82	D	206	ASN	0	-0.033	-0.011	18.048	-0.046	-0.046	0.000	0.000	0.000	0.000
83	D	207	ASN	0	-0.005	-0.003	12.448	0.069	0.069	0.000	0.000	0.000	0.000
84	D	208	PRO	0	0.054	0.072	16.622	0.115	0.115	0.000	0.000	0.000	0.000
85	D	209	PRO	0	0.003	0.004	13.366	-0.115	-0.115	0.000	0.000	0.000	0.000
86	D	210	VAL	0	-0.012	-0.014	12.026	0.238	0.238	0.000	0.000	0.000	0.000
87	D	211	VAL	0	-0.008	-0.007	14.488	0.155	0.155	0.000	0.000	0.000	0.000
88	D	212	GLU	-1	-0.806	-0.920	17.968	0.358	0.358	0.000	0.000	0.000	0.000
89	D	213	PHE	0	0.026	0.015	11.697	0.149	0.149	0.000	0.000	0.000	0.000
90	D	214	ILE	0	-0.018	0.003	14.926	0.129	0.129	0.000	0.000	0.000	0.000
91	D	215	ASN	0	-0.027	-0.023	16.873	-0.006	-0.006	0.000	0.000	0.000	0.000
92	D	216	GLU	-1	-0.942	-0.966	19.043	0.737	0.737	0.000	0.000	0.000	0.000
93	D	217	SER	0	-0.082	-0.048	15.589	0.131	0.131	0.000	0.000	0.000	0.000
94	D	218	PHE	0	-0.049	-0.031	13.932	0.093	0.093	0.000	0.000	0.000	0.000
95	D	219	PRO	0	0.088	0.043	19.369	-0.117	-0.117	0.000	0.000	0.000	0.000
96	D	220	ASN	0	-0.024	-0.016	23.045	-0.097	-0.097	0.000	0.000	0.000	0.000
97	D	221	PHE	0	-0.013	-0.005	19.355	-0.033	-0.033	0.000	0.000	0.000	0.000
98	D	222	LYS	1	0.890	0.943	22.541	-0.457	-0.457	0.000	0.000	0.000	0.000
99	D	223	SER	0	0.057	0.018	25.264	-0.032	-0.032	0.000	0.000	0.000	0.000
100	D	224	LYS	1	0.929	0.967	22.445	-0.833	-0.833	0.000	0.000	0.000	0.000
101	D	225	ILE	0	0.001	0.012	21.717	-0.043	-0.043	0.000	0.000	0.000	0.000
102	D	226	MET	0	-0.005	0.005	25.641	-0.054	-0.054	0.000	0.000	0.000	0.000
103	D	227	ALA	0	-0.017	-0.004	29.072	-0.029	-0.029	0.000	0.000	0.000	0.000
104	D	228	ALA	0	0.047	0.023	26.633	-0.029	-0.029	0.000	0.000	0.000	0.000
105	D	229	LEU	0	-0.057	-0.032	28.641	-0.043	-0.043	0.000	0.000	0.000	0.000
106	D	230	SER	0	0.000	-0.004	30.199	-0.037	-0.037	0.000	0.000	0.000	0.000
107	D	231	ASN	0	-0.042	-0.034	30.773	-0.028	-0.028	0.000	0.000	0.000	0.000
108	D	232	LEU	0	-0.036	-0.016	28.065	-0.021	-0.021	0.000	0.000	0.000	0.000
109	D	233	ASN	0	-0.026	-0.013	32.609	-0.016	-0.016	0.000	0.000	0.000	0.000
110	D	234	ASP	0	0.009	-0.013	35.083	-0.019	-0.019	0.000	0.000	0.000	0.000
111	D	235	SER	0	0.023	0.010	35.868	-0.013	-0.013	0.000	0.000	0.000	0.000
112	D	236	ASN	0	-0.019	-0.005	32.489	-0.013	-0.013	0.000	0.000	0.000	0.000
113	D	237	HIS	0	0.002	0.002	36.310	-0.021	-0.021	0.000	0.000	0.000	0.000
114	D	238	ARG	0	0.036	0.044	35.712	-0.029	-0.029	0.000	0.000	0.000	0.000
115	D	239	SER	0	-0.030	-0.001	34.867	-0.031	-0.031	0.000	0.000	0.000	0.000
116	D	240	SER	0	-0.060	-0.043	29.401	0.026	0.026	0.000	0.000	0.000	0.000
117	D	241	ASN	0	0.114	0.041	30.105	-0.009	-0.009	0.000	0.000	0.000	0.000
118	D	242	ILE	0	-0.042	-0.014	26.267	-0.001	-0.001	0.000	0.000	0.000	0.000
119	D	243	LEU	0	0.032	0.018	23.800	-0.025	-0.025	0.000	0.000	0.000	0.000
120	D	244	ILE	0	0.026	0.027	26.478	0.021	0.021	0.000	0.000	0.000	0.000
121	D	245	LYS	1	0.819	0.890	28.294	0.195	0.195	0.000	0.000	0.000	0.000
122	D	246	ARG	1	0.790	0.914	22.539	0.280	0.280	0.000	0.000	0.000	0.000
123	D	247	TYR	0	0.052	0.010	22.924	0.006	0.006	0.000	0.000	0.000	0.000
124	D	248	LEU	0	0.039	0.008	25.511	0.023	0.023	0.000	0.000	0.000	0.000
125	D	249	SER	0	-0.057	-0.033	23.838	-0.029	-0.029	0.000	0.000	0.000	0.000
126	D	250	ILE	0	0.008	0.001	20.137	0.005	0.005	0.000	0.000	0.000	0.000
127	D	251	LEU	0	-0.053	-0.033	22.838	0.036	0.036	0.000	0.000	0.000	0.000
128	D	252	ASN	0	0.001	0.003	25.943	0.026	0.026	0.000	0.000	0.000	0.000
129	D	253	GLU	-1	-0.895	-0.933	21.059	-0.174	-0.174	0.000	0.000	0.000	0.000
130	D	254	LEU	0	-0.027	-0.018	19.586	0.031	0.031	0.000	0.000	0.000	0.000
131	D	255	PRO	0	0.003	0.018	22.797	-0.041	-0.041	0.000	0.000	0.000	0.000
132	D	256	VAL	0	-0.031	-0.016	25.812	0.035	0.035	0.000	0.000	0.000	0.000
133	D	257	THR	0	-0.040	-0.054	29.062	-0.009	-0.009	0.000	0.000	0.000	0.000
134	D	258	SER	0	0.026	-0.003	31.273	0.001	0.001	0.000	0.000	0.000	0.000
135	D	259	GLU	-1	-0.929	-0.964	32.204	0.299	0.299	0.000	0.000	0.000	0.000
136	D	260	ASP	-1	-0.823	-0.906	28.407	0.384	0.384	0.000	0.000	0.000	0.000
137	D	261	LEU	0	-0.041	-0.017	31.515	-0.013	-0.013	0.000	0.000	0.000	0.000
138	D	262	PRO	0	-0.011	-0.011	34.505	-0.016	-0.016	0.000	0.000	0.000	0.000
139	D	263	ILE	0	-0.040	-0.009	28.833	0.002	0.002	0.000	0.000	0.000	0.000
140	D	264	TYR	0	0.035	0.011	27.617	-0.008	-0.008	0.000	0.000	0.000	0.000
141	D	265	SER	0	0.041	0.020	33.935	-0.027	-0.027	0.000	0.000	0.000	0.000
142	D	266	THR	0	0.069	0.029	37.249	-0.011	-0.011	0.000	0.000	0.000	0.000
143	D	267	VAL	0	0.021	0.010	39.776	-0.014	-0.014	0.000	0.000	0.000	0.000
144	D	268	VAL	0	-0.010	0.004	34.883	-0.010	-0.010	0.000	0.000	0.000	0.000
145	D	269	LEU	0	0.012	-0.001	33.163	-0.017	-0.017	0.000	0.000	0.000	0.000
146	D	270	GLN	0	-0.010	-0.019	37.128	-0.025	-0.025	0.000	0.000	0.000	0.000
147	D	271	ASN	0	0.023	0.040	40.025	-0.008	-0.008	0.000	0.000	0.000	0.000
148	D	272	VAL	0	-0.019	-0.023	34.174	-0.015	-0.015	0.000	0.000	0.000	0.000
149	D	273	TYR	0	-0.012	-0.037	37.544	-0.024	-0.024	0.000	0.000	0.000	0.000
150	D	274	GLU	-1	-0.864	-0.932	39.122	0.015	0.015	0.000	0.000	0.000	0.000
151	D	275	ARG	0	-0.087	-0.024	38.632	-0.006	-0.006	0.000	0.000	0.000	0.000
152	D	276	ASN	0	-0.062	-0.059	36.333	-0.024	-0.024	0.000	0.000	0.000	0.000
153	D	277	ASN	0	0.067	0.043	39.194	-0.009	-0.009	0.000	0.000	0.000	0.000
154	D	278	LYS	1	0.875	0.926	41.066	0.086	0.086	0.000	0.000	0.000	0.000
155	D	279	ASP	-1	-0.817	-0.899	34.362	-0.168	-0.168	0.000	0.000	0.000	0.000
156	D	280	LYS	1	0.967	0.966	36.953	0.092	0.092	0.000	0.000	0.000	0.000
157	D	281	GLN	0	0.021	0.025	29.982	0.013	0.013	0.000	0.000	0.000	0.000
158	D	282	LEU	0	-0.021	-0.013	32.743	0.003	0.003	0.000	0.000	0.000	0.000
159	D	283	GLN	0	0.025	0.008	33.791	0.004	0.004	0.000	0.000	0.000	0.000
160	D	284	ILE	0	0.002	0.001	33.298	0.014	0.014	0.000	0.000	0.000	0.000
161	D	285	LYS	1	0.943	0.967	27.005	0.188	0.188	0.000	0.000	0.000	0.000
162	D	286	VAL	0	0.001	0.013	32.161	0.022	0.022	0.000	0.000	0.000	0.000
163	D	287	LEU	0	0.019	0.015	34.531	0.018	0.018	0.000	0.000	0.000	0.000
164	D	288	GLU	-1	-0.875	-0.918	29.077	-0.098	-0.098	0.000	0.000	0.000	0.000
165	D	289	LEU	0	0.042	0.021	30.009	0.016	0.016	0.000	0.000	0.000	0.000
166	D	290	ILE	0	-0.045	-0.011	32.524	0.020	0.020	0.000	0.000	0.000	0.000
167	D	291	SER	0	-0.050	-0.041	34.933	0.007	0.007	0.000	0.000	0.000	0.000
168	D	292	LYS	1	0.844	0.894	26.053	-0.086	-0.086	0.000	0.000	0.000	0.000
169	D	293	ILE	0	-0.005	0.003	32.989	0.017	0.017	0.000	0.000	0.000	0.000
170	D	294	LEU	0	-0.006	-0.012	34.562	0.010	0.010	0.000	0.000	0.000	0.000
171	D	295	LYS	1	0.796	0.909	34.433	-0.034	-0.034	0.000	0.000	0.000	0.000
172	D	296	ALA	0	0.049	0.047	33.793	0.006	0.006	0.000	0.000	0.000	0.000
173	D	297	ASP	-1	-0.706	-0.852	31.739	0.239	0.239	0.000	0.000	0.000	0.000
174	D	298	MET	0	-0.038	-0.011	25.496	-0.016	-0.016	0.000	0.000	0.000	0.000
175	D	299	TYR	0	-0.095	-0.037	29.796	0.026	0.026	0.000	0.000	0.000	0.000
176	D	300	GLU	-1	-0.880	-0.929	31.669	0.219	0.219	0.000	0.000	0.000	0.000
177	D	301	ASN	0	-0.077	-0.057	31.214	-0.035	-0.035	0.000	0.000	0.000	0.000
178	D	302	ASP	-1	-0.920	-0.966	35.149	0.130	0.130	0.000	0.000	0.000	0.000
179	D	303	ASP	-1	-0.789	-0.891	38.246	0.089	0.089	0.000	0.000	0.000	0.000
180	D	304	THR	0	-0.092	-0.053	37.581	-0.022	-0.022	0.000	0.000	0.000	0.000
181	D	305	ASN	0	-0.035	0.000	39.862	-0.019	-0.019	0.000	0.000	0.000	0.000
182	D	306	LEU	0	-0.041	-0.062	42.929	0.006	0.006	0.000	0.000	0.000	0.000
183	D	307	ILE	0	-0.040	-0.008	44.209	0.004	0.004	0.000	0.000	0.000	0.000
184	D	308	LEU	0	0.032	0.029	37.571	0.008	0.008	0.000	0.000	0.000	0.000
185	D	309	PHE	0	0.040	0.023	39.954	0.001	0.001	0.000	0.000	0.000	0.000
186	D	310	LYS	1	0.800	0.886	41.662	-0.100	-0.100	0.000	0.000	0.000	0.000
187	D	311	ARG	1	0.907	0.954	40.950	-0.157	-0.157	0.000	0.000	0.000	0.000
188	D	312	ASN	0	-0.031	-0.039	37.779	0.023	0.023	0.000	0.000	0.000	0.000
189	D	313	ALA	0	-0.013	-0.012	40.255	0.003	0.003	0.000	0.000	0.000	0.000
190	D	314	GLU	-1	-0.843	-0.912	42.840	0.111	0.111	0.000	0.000	0.000	0.000
191	D	315	ASN	0	-0.017	0.004	40.156	-0.006	-0.006	0.000	0.000	0.000	0.000
192	D	316	TRP	0	-0.042	-0.012	36.816	0.000	0.000	0.000	0.000	0.000	0.000
193	D	317	SER	0	-0.019	-0.043	40.841	-0.001	-0.001	0.000	0.000	0.000	0.000
194	D	318	SER	0	-0.003	0.014	44.126	-0.003	-0.003	0.000	0.000	0.000	0.000
195	D	319	ASN	0	-0.007	-0.016	47.038	-0.011	-0.011	0.000	0.000	0.000	0.000
196	D	320	LEU	0	0.054	0.040	42.799	0.001	0.001	0.000	0.000	0.000	0.000
197	D	321	GLN	0	0.017	0.027	46.415	-0.005	-0.005	0.000	0.000	0.000	0.000
198	D	322	GLU	-1	-0.881	-0.930	46.148	0.031	0.031	0.000	0.000	0.000	0.000
199	D	323	TRP	0	0.077	0.021	38.976	-0.011	-0.011	0.000	0.000	0.000	0.000
200	D	324	ALA	0	0.010	0.014	43.991	-0.011	-0.011	0.000	0.000	0.000	0.000
201	D	325	ASN	0	-0.009	0.005	46.185	-0.010	-0.010	0.000	0.000	0.000	0.000
202	D	326	GLU	-1	-0.768	-0.860	42.494	-0.035	-0.035	0.000	0.000	0.000	0.000
203	D	327	PHE	0	-0.031	-0.017	38.383	-0.013	-0.013	0.000	0.000	0.000	0.000
204	D	328	GLN	0	-0.017	-0.025	43.089	-0.014	-0.014	0.000	0.000	0.000	0.000
205	D	329	GLU	-1	-0.945	-0.953	44.973	-0.060	-0.060	0.000	0.000	0.000	0.000
206	D	330	MET	0	-0.051	-0.015	38.924	-0.021	-0.021	0.000	0.000	0.000	0.000
207	D	331	VAL	0	-0.013	-0.005	41.639	-0.014	-0.014	0.000	0.000	0.000	0.000
208	D	332	GLN	0	-0.082	-0.061	42.924	-0.008	-0.008	0.000	0.000	0.000	0.000
209	D	333	ASN	0	-0.037	-0.008	39.951	-0.013	-0.013	0.000	0.000	0.000	0.000
210	D	334	LYS	1	0.962	0.960	41.731	0.137	0.137	0.000	0.000	0.000	0.000
211	D	335	SER	0	-0.035	-0.010	38.118	-0.007	-0.007	0.000	0.000	0.000	0.000
212	D	336	ILE	0	-0.056	-0.012	36.758	-0.013	-0.013	0.000	0.000	0.000	0.000
213	D	337	ASP	-1	-0.803	-0.885	32.476	-0.246	-0.246	0.000	0.000	0.000	0.000
214	D	338	GLU	-1	-0.703	-0.804	35.617	-0.116	-0.116	0.000	0.000	0.000	0.000
215	D	339	LEU	0	0.048	0.016	30.842	0.024	0.024	0.000	0.000	0.000	0.000
216	D	340	HIS	0	-0.047	-0.035	31.376	0.011	0.011	0.000	0.000	0.000	0.000
217	D	341	THR	0	-0.032	-0.031	35.709	0.023	0.023	0.000	0.000	0.000	0.000
218	D	342	ARG	1	0.780	0.843	35.665	0.163	0.163	0.000	0.000	0.000	0.000
219	D	343	THR	0	0.019	0.003	34.213	0.021	0.021	0.000	0.000	0.000	0.000
220	D	344	PHE	0	-0.018	-0.019	35.906	0.018	0.018	0.000	0.000	0.000	0.000
221	D	345	PHE	0	0.006	0.000	39.869	0.013	0.013	0.000	0.000	0.000	0.000
222	D	346	ASP	-1	-0.789	-0.893	39.338	-0.026	-0.026	0.000	0.000	0.000	0.000
223	D	347	THR	0	-0.046	-0.016	39.057	0.020	0.020	0.000	0.000	0.000	0.000
224	D	348	LEU	0	-0.012	0.001	41.528	0.011	0.011	0.000	0.000	0.000	0.000
225	D	349	TYR	0	-0.007	-0.007	44.367	0.009	0.009	0.000	0.000	0.000	0.000
226	D	350	ASN	0	-0.001	-0.004	41.323	-0.002	-0.002	0.000	0.000	0.000	0.000
227	D	351	LEU	0	0.010	0.000	43.544	0.006	0.006	0.000	0.000	0.000	0.000
228	D	352	LYS	1	0.852	0.935	46.387	-0.003	-0.003	0.000	0.000	0.000	0.000
229	D	353	LYS	1	0.929	0.968	47.476	-0.016	-0.016	0.000	0.000	0.000	0.000
230	D	354	ILE	0	-0.065	-0.017	44.888	0.004	0.004	0.000	0.000	0.000	0.000
231	D	355	PHE	0	0.007	-0.007	46.285	0.004	0.004	0.000	0.000	0.000	0.000
232	D	356	LYS	1	0.935	0.981	51.424	-0.040	-0.040	0.000	0.000	0.000	0.000
233	D	357	SER	0	-0.003	0.003	53.955	-0.008	-0.008	0.000	0.000	0.000	0.000
234	D	358	ASP	-1	-0.908	-0.954	53.121	0.045	0.045	0.000	0.000	0.000	0.000
235	D	359	ILE	0	-0.052	-0.009	48.283	0.002	0.002	0.000	0.000	0.000	0.000
236	D	360	THR	0	-0.026	-0.027	51.746	-0.007	-0.007	0.000	0.000	0.000	0.000
237	D	361	ILE	0	0.008	-0.003	49.674	-0.001	-0.001	0.000	0.000	0.000	0.000
238	D	362	ASN	0	0.021	0.019	50.384	-0.007	-0.007	0.000	0.000	0.000	0.000
239	D	363	LYS	1	0.914	0.953	53.592	0.036	0.036	0.000	0.000	0.000	0.000
240	D	364	GLY	0	0.038	0.027	52.754	0.000	0.000	0.000	0.000	0.000	0.000
241	D	365	PHE	0	0.095	0.041	46.285	-0.005	-0.005	0.000	0.000	0.000	0.000
242	D	366	LEU	0	0.063	0.008	50.835	-0.006	-0.006	0.000	0.000	0.000	0.000
243	D	367	ASN	0	-0.089	-0.039	53.577	0.001	0.001	0.000	0.000	0.000	0.000
244	D	368	TRP	0	0.059	0.038	44.316	-0.001	-0.001	0.000	0.000	0.000	0.000
245	D	369	LEU	0	0.048	0.025	48.636	-0.007	-0.007	0.000	0.000	0.000	0.000
246	D	370	ALA	0	-0.019	-0.005	50.699	-0.002	-0.002	0.000	0.000	0.000	0.000
247	D	371	GLN	0	-0.066	-0.044	51.423	0.001	0.001	0.000	0.000	0.000	0.000
248	D	372	GLN	0	0.015	0.023	45.392	-0.014	-0.014	0.000	0.000	0.000	0.000
249	D	373	CYS	0	-0.004	0.008	49.032	-0.003	-0.003	0.000	0.000	0.000	0.000
250	D	374	LYS	1	0.934	0.971	51.115	0.088	0.088	0.000	0.000	0.000	0.000
251	D	375	ALA	0	0.002	0.007	48.379	-0.003	-0.003	0.000	0.000	0.000	0.000
252	D	376	ARG	1	0.774	0.857	41.371	0.119	0.119	0.000	0.000	0.000	0.000
253	D	377	GLN	0	-0.011	-0.016	48.040	0.003	0.003	0.000	0.000	0.000	0.000
254	D	378	SER	0	-0.057	-0.037	50.576	-0.004	-0.004	0.000	0.000	0.000	0.000
255	D	379	ASN	0	-0.022	-0.016	45.749	-0.014	-0.014	0.000	0.000	0.000	0.000
256	D	380	LEU	0	-0.018	0.010	46.430	-0.005	-0.005	0.000	0.000	0.000	0.000
257	D	381	ASP	-1	-0.907	-0.939	48.707	-0.095	-0.095	0.000	0.000	0.000	0.000
258	D	382	ASN	0	-0.028	-0.012	47.027	-0.001	-0.001	0.000	0.000	0.000	0.000
259	D	383	GLY	0	-0.026	-0.019	50.444	0.001	0.001	0.000	0.000	0.000	0.000
260	D	384	LEU	0	-0.037	-0.015	48.086	0.001	0.001	0.000	0.000	0.000	0.000
261	D	385	GLN	0	-0.040	-0.027	45.945	0.008	0.008	0.000	0.000	0.000	0.000
262	D	386	GLU	-1	-0.906	-0.951	39.955	-0.243	-0.243	0.000	0.000	0.000	0.000
263	D	387	ARG	1	0.782	0.887	40.980	0.141	0.141	0.000	0.000	0.000	0.000
264	D	388	ASP	-1	-0.781	-0.879	37.267	-0.188	-0.188	0.000	0.000	0.000	0.000
265	D	389	THR	0	-0.051	-0.021	38.143	0.010	0.010	0.000	0.000	0.000	0.000
266	D	390	GLU	-1	-0.869	-0.911	34.174	-0.126	-0.126	0.000	0.000	0.000	0.000
267	D	391	GLN	0	-0.036	-0.017	38.500	0.003	0.003	0.000	0.000	0.000	0.000
268	D	392	ASP	-1	-0.785	-0.909	40.152	-0.124	-0.124	0.000	0.000	0.000	0.000
269	D	393	SER	0	-0.053	-0.025	41.125	0.016	0.016	0.000	0.000	0.000	0.000
270	D	394	PHE	0	-0.020	0.005	40.275	0.011	0.011	0.000	0.000	0.000	0.000
271	D	395	ASP	-1	-0.759	-0.880	42.400	-0.115	-0.115	0.000	0.000	0.000	0.000
272	D	396	LYS	1	0.898	0.938	45.243	0.087	0.087	0.000	0.000	0.000	0.000
273	D	397	LYS	1	0.859	0.932	41.760	0.026	0.026	0.000	0.000	0.000	0.000
274	D	398	LEU	0	-0.016	-0.009	44.873	0.008	0.008	0.000	0.000	0.000	0.000
275	D	399	ILE	0	0.001	-0.005	47.186	0.005	0.005	0.000	0.000	0.000	0.000
276	D	400	ASP	-1	-0.836	-0.922	50.199	-0.038	-0.038	0.000	0.000	0.000	0.000
277	D	401	SER	0	-0.070	-0.049	48.527	0.008	0.008	0.000	0.000	0.000	0.000
278	D	402	ARG	1	0.910	0.953	50.670	0.056	0.056	0.000	0.000	0.000	0.000
279	D	403	HIS	0	-0.096	-0.051	53.528	0.004	0.004	0.000	0.000	0.000	0.000
280	D	404	LEU	0	-0.028	-0.004	51.944	0.006	0.006	0.000	0.000	0.000	0.000
281	D	405	ILE	0	-0.121	-0.055	49.287	0.007	0.007	0.000	0.000	0.000	0.000
282	D	406	PHE	-1	-0.928	-0.966	47.336	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:125:GLU)