FMO DATABASE

FMODB ID: 1YG9Z

Calculation Name: 7MQN-B-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion

Ligand 3-letter code: PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7MQN

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-05

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	351
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5528613.694262
FMO2-HF: Nuclear repulsion	5397194.134628
FMO2-HF: Total energy	-131419.559635
FMO2-MP2: Total energy	-131809.942891

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:29:SER)

Summations of interaction energy for fragment #1(A:29:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-194.686	-191.551	-0.01	-1.357	-1.766	-0.005

Interaction energy analysis for fragmet #1(A:29:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.916

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	31	ALA	0	0.046	0.044	3.829	4.526	7.426	-0.008	-1.337	-1.554	-0.005
4	A	32	ALA	0	0.044	0.019	4.529	6.321	6.500	-0.001	-0.017	-0.161	0.000
31	A	59	SER	0	-0.086	-0.036	4.594	-5.669	-5.613	-0.001	-0.003	-0.051	0.000
5	A	33	ALA	0	-0.006	0.000	6.380	4.512	4.512	0.000	0.000	0.000	0.000
6	A	34	ALA	0	-0.011	-0.011	8.076	3.354	3.354	0.000	0.000	0.000	0.000
7	A	35	ALA	0	0.015	0.015	9.383	2.352	2.352	0.000	0.000	0.000	0.000
8	A	36	PHE	0	-0.014	-0.026	10.099	2.157	2.157	0.000	0.000	0.000	0.000
9	A	37	GLU	-1	-0.969	-0.967	12.662	-20.261	-20.261	0.000	0.000	0.000	0.000
10	A	38	SER	0	0.024	0.005	14.174	0.857	0.857	0.000	0.000	0.000	0.000
11	A	39	VAL	0	-0.004	0.002	15.497	0.935	0.935	0.000	0.000	0.000	0.000
12	A	40	ILE	0	-0.015	-0.020	13.121	0.591	0.591	0.000	0.000	0.000	0.000
13	A	41	GLU	-1	-0.970	-0.970	17.489	-13.293	-13.293	0.000	0.000	0.000	0.000
14	A	42	GLU	-1	-0.868	-0.943	20.123	-13.999	-13.999	0.000	0.000	0.000	0.000
15	A	43	HIS	0	-0.114	-0.063	20.909	1.066	1.066	0.000	0.000	0.000	0.000
16	A	44	ASP	-1	-0.817	-0.893	21.989	-12.914	-12.914	0.000	0.000	0.000	0.000
17	A	45	ILE	0	-0.036	-0.010	17.374	0.393	0.393	0.000	0.000	0.000	0.000
18	A	46	PRO	0	-0.039	-0.010	19.062	-0.589	-0.589	0.000	0.000	0.000	0.000
19	A	47	GLY	0	0.051	0.024	17.045	-0.387	-0.387	0.000	0.000	0.000	0.000
20	A	48	LEU	0	-0.034	-0.011	12.082	0.479	0.479	0.000	0.000	0.000	0.000
21	A	49	VAL	0	-0.030	-0.024	11.121	-1.379	-1.379	0.000	0.000	0.000	0.000
22	A	50	VAL	0	0.013	0.010	8.120	1.095	1.095	0.000	0.000	0.000	0.000
23	A	51	GLY	0	-0.018	-0.012	8.603	-2.860	-2.860	0.000	0.000	0.000	0.000
24	A	52	VAL	0	-0.004	-0.011	6.442	1.044	1.044	0.000	0.000	0.000	0.000
25	A	53	THR	0	-0.016	-0.021	8.547	-2.381	-2.381	0.000	0.000	0.000	0.000
26	A	54	HIS	0	0.057	0.011	9.048	-2.432	-2.432	0.000	0.000	0.000	0.000
27	A	55	GLY	0	-0.013	0.002	10.829	-1.270	-1.270	0.000	0.000	0.000	0.000
28	A	56	GLY	0	0.029	0.017	13.427	-0.049	-0.049	0.000	0.000	0.000	0.000
29	A	57	ARG	1	0.815	0.919	8.169	31.150	31.150	0.000	0.000	0.000	0.000
30	A	58	HIS	1	0.832	0.895	9.304	20.845	20.845	0.000	0.000	0.000	0.000
32	A	60	PHE	0	0.037	-0.001	6.060	3.704	3.704	0.000	0.000	0.000	0.000
33	A	61	TYR	0	-0.013	0.012	5.613	-7.186	-7.186	0.000	0.000	0.000	0.000
34	A	62	GLN	0	-0.022	-0.012	7.114	2.433	2.433	0.000	0.000	0.000	0.000
35	A	63	THR	0	-0.017	-0.010	10.296	-0.186	-0.186	0.000	0.000	0.000	0.000
36	A	64	GLY	0	0.083	0.050	12.759	0.824	0.824	0.000	0.000	0.000	0.000
37	A	65	LEU	0	-0.057	-0.032	16.491	-0.374	-0.374	0.000	0.000	0.000	0.000
38	A	66	ALA	0	0.010	0.005	19.469	0.103	0.103	0.000	0.000	0.000	0.000
39	A	67	SER	0	-0.010	-0.043	20.841	0.383	0.383	0.000	0.000	0.000	0.000
40	A	68	ARG	1	0.815	0.870	23.589	12.373	12.373	0.000	0.000	0.000	0.000
41	A	69	GLU	-1	-0.973	-0.976	25.279	-9.882	-9.882	0.000	0.000	0.000	0.000
42	A	70	ASP	-1	-0.838	-0.905	25.752	-11.941	-11.941	0.000	0.000	0.000	0.000
43	A	71	GLN	0	-0.074	-0.042	23.083	-0.504	-0.504	0.000	0.000	0.000	0.000
44	A	72	GLN	0	-0.010	0.022	21.051	-1.043	-1.043	0.000	0.000	0.000	0.000
45	A	73	PRO	0	0.015	0.001	16.335	-0.265	-0.265	0.000	0.000	0.000	0.000
46	A	74	VAL	0	-0.006	0.012	14.142	0.259	0.259	0.000	0.000	0.000	0.000
47	A	75	THR	0	-0.013	-0.020	13.765	-1.267	-1.267	0.000	0.000	0.000	0.000
48	A	76	PRO	0	0.014	-0.009	11.160	0.628	0.628	0.000	0.000	0.000	0.000
49	A	77	ASP	-1	-0.818	-0.862	13.767	-17.860	-17.860	0.000	0.000	0.000	0.000
50	A	78	THR	0	0.003	0.019	17.141	0.752	0.752	0.000	0.000	0.000	0.000
51	A	79	LEU	0	-0.037	-0.015	18.542	-0.595	-0.595	0.000	0.000	0.000	0.000
52	A	80	PHE	0	0.022	-0.011	16.813	0.312	0.312	0.000	0.000	0.000	0.000
53	A	81	GLU	-1	-0.741	-0.831	21.385	-11.078	-11.078	0.000	0.000	0.000	0.000
54	A	82	LEU	0	0.017	0.007	20.429	-0.393	-0.393	0.000	0.000	0.000	0.000
55	A	83	GLY	0	0.052	0.036	23.385	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	84	SER	0	0.000	-0.019	26.587	0.200	0.200	0.000	0.000	0.000	0.000
57	A	85	ILE	0	-0.006	0.018	20.109	0.119	0.119	0.000	0.000	0.000	0.000
58	A	86	SER	0	-0.031	-0.027	24.327	-0.095	-0.095	0.000	0.000	0.000	0.000
59	A	87	LYS	1	0.852	0.938	26.875	10.368	10.368	0.000	0.000	0.000	0.000
60	A	88	ILE	0	0.061	0.037	23.378	0.311	0.311	0.000	0.000	0.000	0.000
61	A	89	PHE	0	0.009	0.002	22.546	0.153	0.153	0.000	0.000	0.000	0.000
62	A	90	ASN	0	-0.068	-0.025	27.914	0.371	0.371	0.000	0.000	0.000	0.000
63	A	91	VAL	0	0.052	0.013	29.063	0.282	0.282	0.000	0.000	0.000	0.000
64	A	92	THR	0	0.006	0.001	27.434	0.137	0.137	0.000	0.000	0.000	0.000
65	A	93	LEU	0	-0.045	-0.024	30.034	0.193	0.193	0.000	0.000	0.000	0.000
66	A	94	ALA	0	0.016	0.005	32.727	0.264	0.264	0.000	0.000	0.000	0.000
67	A	95	ALA	0	0.047	0.018	32.254	0.243	0.243	0.000	0.000	0.000	0.000
68	A	96	LEU	0	-0.037	-0.020	31.694	0.165	0.165	0.000	0.000	0.000	0.000
69	A	97	ALA	0	-0.011	-0.014	34.364	0.208	0.208	0.000	0.000	0.000	0.000
70	A	98	GLU	-1	-0.804	-0.881	37.330	-7.958	-7.958	0.000	0.000	0.000	0.000
71	A	99	GLU	-1	-0.924	-0.970	34.380	-8.889	-8.889	0.000	0.000	0.000	0.000
72	A	100	ARG	1	0.739	0.827	34.686	9.123	9.123	0.000	0.000	0.000	0.000
73	A	101	GLY	0	-0.030	-0.005	39.985	0.193	0.193	0.000	0.000	0.000	0.000
74	A	102	ALA	0	-0.057	-0.023	41.171	0.198	0.198	0.000	0.000	0.000	0.000
75	A	103	LEU	0	-0.057	-0.028	38.690	0.139	0.139	0.000	0.000	0.000	0.000
76	A	104	SER	0	-0.029	-0.023	41.520	0.013	0.013	0.000	0.000	0.000	0.000
77	A	105	LEU	0	0.016	-0.021	35.629	0.050	0.050	0.000	0.000	0.000	0.000
78	A	106	ASP	-1	-0.880	-0.949	39.981	-7.873	-7.873	0.000	0.000	0.000	0.000
79	A	107	ALA	0	-0.059	-0.012	42.651	0.194	0.194	0.000	0.000	0.000	0.000
80	A	108	PRO	0	-0.001	0.000	44.207	-0.155	-0.155	0.000	0.000	0.000	0.000
81	A	109	VAL	0	0.066	0.019	43.299	0.029	0.029	0.000	0.000	0.000	0.000
82	A	110	ALA	0	-0.043	-0.024	45.802	0.069	0.069	0.000	0.000	0.000	0.000
83	A	111	ASP	-1	-0.944	-0.966	47.964	-6.302	-6.302	0.000	0.000	0.000	0.000
84	A	112	TYR	0	-0.002	0.000	44.102	0.087	0.087	0.000	0.000	0.000	0.000
85	A	113	LEU	0	-0.005	0.002	44.740	0.057	0.057	0.000	0.000	0.000	0.000
86	A	114	PRO	0	0.013	0.005	48.826	0.079	0.079	0.000	0.000	0.000	0.000
87	A	115	SER	0	-0.047	-0.026	52.224	0.078	0.078	0.000	0.000	0.000	0.000
88	A	116	LEU	0	0.048	0.039	47.289	0.065	0.065	0.000	0.000	0.000	0.000
89	A	117	ARG	1	0.910	0.954	51.478	6.007	6.007	0.000	0.000	0.000	0.000
90	A	118	GLY	0	-0.014	0.006	53.459	0.114	0.114	0.000	0.000	0.000	0.000
91	A	119	SER	0	-0.057	-0.035	51.441	0.043	0.043	0.000	0.000	0.000	0.000
92	A	120	PRO	0	0.054	0.004	49.234	-0.075	-0.075	0.000	0.000	0.000	0.000
93	A	121	ALA	0	0.023	0.012	46.363	-0.120	-0.120	0.000	0.000	0.000	0.000
94	A	122	GLY	0	-0.019	-0.014	46.247	-0.132	-0.132	0.000	0.000	0.000	0.000
95	A	123	GLU	-1	-0.970	-0.995	48.271	-6.165	-6.165	0.000	0.000	0.000	0.000
96	A	124	LEU	0	-0.051	0.003	42.497	-0.068	-0.068	0.000	0.000	0.000	0.000
97	A	125	THR	0	0.018	-0.002	41.955	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	126	LEU	0	-0.002	-0.008	39.311	-0.142	-0.142	0.000	0.000	0.000	0.000
99	A	127	ILE	0	0.087	0.048	36.372	-0.326	-0.326	0.000	0.000	0.000	0.000
100	A	128	ASP	-1	-0.797	-0.847	37.265	-7.916	-7.916	0.000	0.000	0.000	0.000
101	A	129	LEU	0	-0.101	-0.045	38.121	-0.120	-0.120	0.000	0.000	0.000	0.000
102	A	130	ALA	0	0.002	0.006	33.710	-0.234	-0.234	0.000	0.000	0.000	0.000
103	A	131	THR	0	-0.041	-0.043	32.905	-0.323	-0.323	0.000	0.000	0.000	0.000
104	A	132	HIS	0	-0.022	-0.022	30.769	0.142	0.142	0.000	0.000	0.000	0.000
105	A	133	HIS	1	0.851	0.955	36.176	8.033	8.033	0.000	0.000	0.000	0.000
106	A	134	THR	0	0.052	0.003	39.031	0.218	0.218	0.000	0.000	0.000	0.000
107	A	135	GLY	0	0.017	0.006	41.608	0.228	0.228	0.000	0.000	0.000	0.000
108	A	136	GLY	0	-0.001	-0.005	41.923	0.156	0.156	0.000	0.000	0.000	0.000
109	A	137	LEU	0	-0.003	-0.018	40.150	0.190	0.190	0.000	0.000	0.000	0.000
110	A	138	PRO	0	0.016	0.016	40.445	-0.123	-0.123	0.000	0.000	0.000	0.000
111	A	139	LEU	0	0.029	0.036	33.079	-0.102	-0.102	0.000	0.000	0.000	0.000
112	A	140	GLN	0	0.021	0.004	34.008	-0.225	-0.225	0.000	0.000	0.000	0.000
113	A	141	VAL	0	0.033	0.012	38.200	0.169	0.169	0.000	0.000	0.000	0.000
114	A	142	PRO	0	-0.015	-0.006	41.010	-0.067	-0.067	0.000	0.000	0.000	0.000
115	A	143	ASP	-1	-0.866	-0.926	42.910	-7.437	-7.437	0.000	0.000	0.000	0.000
116	A	144	GLU	-1	-0.986	-1.004	45.017	-6.684	-6.684	0.000	0.000	0.000	0.000
117	A	145	VAL	0	-0.103	-0.044	45.118	0.156	0.156	0.000	0.000	0.000	0.000
118	A	146	ALA	0	0.019	0.006	45.163	-0.141	-0.141	0.000	0.000	0.000	0.000
119	A	147	ASP	-1	-0.814	-0.896	45.041	-6.677	-6.677	0.000	0.000	0.000	0.000
120	A	148	VAL	0	0.087	0.024	42.094	0.006	0.006	0.000	0.000	0.000	0.000
121	A	149	ASP	-1	-0.924	-0.950	44.818	-6.589	-6.589	0.000	0.000	0.000	0.000
122	A	150	ARG	1	0.774	0.860	48.475	6.423	6.423	0.000	0.000	0.000	0.000
123	A	151	LEU	0	0.036	0.028	41.867	0.045	0.045	0.000	0.000	0.000	0.000
124	A	152	VAL	0	0.002	0.003	46.389	0.009	0.009	0.000	0.000	0.000	0.000
125	A	153	ASP	-1	-0.828	-0.918	48.165	-6.020	-6.020	0.000	0.000	0.000	0.000
126	A	154	TRP	0	-0.020	-0.008	45.055	0.050	0.050	0.000	0.000	0.000	0.000
127	A	155	LEU	0	0.006	-0.014	43.809	0.055	0.055	0.000	0.000	0.000	0.000
128	A	156	ARG	1	0.775	0.883	48.152	6.102	6.102	0.000	0.000	0.000	0.000
129	A	157	SER	0	-0.089	-0.046	51.535	0.124	0.124	0.000	0.000	0.000	0.000
130	A	158	TRP	0	-0.017	0.002	44.663	0.105	0.105	0.000	0.000	0.000	0.000
131	A	159	ARG	1	0.922	0.946	49.632	5.936	5.936	0.000	0.000	0.000	0.000
132	A	160	PRO	0	0.001	0.030	45.890	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	161	PRO	0	-0.047	-0.016	45.690	0.134	0.134	0.000	0.000	0.000	0.000
134	A	162	GLU	-1	-0.913	-0.962	44.258	-7.144	-7.144	0.000	0.000	0.000	0.000
135	A	163	PRO	0	-0.009	-0.014	44.773	-0.195	-0.195	0.000	0.000	0.000	0.000
136	A	164	GLY	0	0.033	0.023	43.431	0.031	0.031	0.000	0.000	0.000	0.000
137	A	165	THR	0	-0.044	-0.020	40.626	-0.205	-0.205	0.000	0.000	0.000	0.000
138	A	166	ARG	1	0.834	0.912	30.026	10.146	10.146	0.000	0.000	0.000	0.000
139	A	167	SER	0	-0.006	-0.009	37.512	0.095	0.095	0.000	0.000	0.000	0.000
140	A	168	TYR	0	0.015	0.016	28.941	-0.137	-0.137	0.000	0.000	0.000	0.000
141	A	169	SER	0	-0.008	-0.027	34.771	0.104	0.104	0.000	0.000	0.000	0.000
142	A	170	ASN	0	0.003	-0.014	32.929	-0.503	-0.503	0.000	0.000	0.000	0.000
143	A	171	ILE	0	0.007	0.015	35.440	0.024	0.024	0.000	0.000	0.000	0.000
144	A	172	SER	0	0.018	0.009	37.180	0.030	0.030	0.000	0.000	0.000	0.000
145	A	173	ILE	0	0.062	0.026	32.021	0.039	0.039	0.000	0.000	0.000	0.000
146	A	174	GLY	0	0.072	0.026	35.513	-0.056	-0.056	0.000	0.000	0.000	0.000
147	A	175	LEU	0	-0.014	-0.012	36.841	0.096	0.096	0.000	0.000	0.000	0.000
148	A	176	LEU	0	0.034	0.024	34.958	0.144	0.144	0.000	0.000	0.000	0.000
149	A	177	GLY	0	0.049	0.038	36.090	0.000	0.000	0.000	0.000	0.000	0.000
150	A	178	HIS	0	0.014	-0.001	36.689	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	179	ILE	0	-0.023	-0.009	40.241	0.149	0.149	0.000	0.000	0.000	0.000
152	A	180	THR	0	-0.013	-0.023	36.035	0.102	0.102	0.000	0.000	0.000	0.000
153	A	181	ALA	0	-0.021	-0.015	38.227	0.009	0.009	0.000	0.000	0.000	0.000
154	A	182	GLY	0	0.001	0.006	39.618	0.128	0.128	0.000	0.000	0.000	0.000
155	A	183	VAL	0	-0.046	-0.025	41.194	0.155	0.155	0.000	0.000	0.000	0.000
156	A	184	LEU	0	-0.042	-0.016	37.123	0.009	0.009	0.000	0.000	0.000	0.000
157	A	185	GLY	0	-0.038	-0.007	41.513	0.014	0.014	0.000	0.000	0.000	0.000
158	A	186	MET	0	-0.088	-0.028	38.636	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	187	SER	0	0.011	-0.012	38.970	-0.078	-0.078	0.000	0.000	0.000	0.000
160	A	188	TYR	0	0.115	0.040	31.076	-0.109	-0.109	0.000	0.000	0.000	0.000
161	A	189	ALA	0	0.049	0.042	34.190	-0.314	-0.314	0.000	0.000	0.000	0.000
162	A	190	ASP	-1	-0.848	-0.903	34.150	-8.574	-8.574	0.000	0.000	0.000	0.000
163	A	191	ALA	0	0.030	0.017	35.196	-0.187	-0.187	0.000	0.000	0.000	0.000
164	A	192	SER	0	-0.034	-0.026	30.655	-0.338	-0.338	0.000	0.000	0.000	0.000
165	A	193	GLN	0	0.000	-0.004	30.408	-0.616	-0.616	0.000	0.000	0.000	0.000
166	A	194	THR	0	-0.085	-0.059	31.774	-0.035	-0.035	0.000	0.000	0.000	0.000
167	A	195	VAL	0	-0.016	0.000	33.626	0.034	0.034	0.000	0.000	0.000	0.000
168	A	196	ILE	0	0.011	0.007	28.314	-0.252	-0.252	0.000	0.000	0.000	0.000
169	A	197	PHE	0	0.020	-0.001	26.782	-0.397	-0.397	0.000	0.000	0.000	0.000
170	A	198	PRO	0	-0.023	-0.013	26.782	-0.425	-0.425	0.000	0.000	0.000	0.000
171	A	199	ALA	0	-0.027	0.001	28.427	-0.199	-0.199	0.000	0.000	0.000	0.000
172	A	200	LEU	0	0.008	0.008	24.116	-0.190	-0.190	0.000	0.000	0.000	0.000
173	A	201	GLY	0	-0.016	-0.008	23.615	-0.634	-0.634	0.000	0.000	0.000	0.000
174	A	202	LEU	0	-0.085	-0.028	21.251	-0.392	-0.392	0.000	0.000	0.000	0.000
175	A	203	LYS	1	0.890	0.924	22.614	13.483	13.483	0.000	0.000	0.000	0.000
176	A	204	SER	0	-0.102	-0.062	20.963	0.100	0.100	0.000	0.000	0.000	0.000
177	A	205	THR	0	0.029	0.006	22.408	-0.652	-0.652	0.000	0.000	0.000	0.000
178	A	206	TRP	0	-0.021	-0.014	24.378	0.100	0.100	0.000	0.000	0.000	0.000
179	A	207	ILE	0	0.024	0.032	27.780	-0.331	-0.331	0.000	0.000	0.000	0.000
180	A	208	ASP	-1	-0.869	-0.945	30.626	-9.282	-9.282	0.000	0.000	0.000	0.000
181	A	209	VAL	0	-0.046	-0.025	27.215	-0.126	-0.126	0.000	0.000	0.000	0.000
182	A	210	PRO	0	0.044	0.031	28.763	0.301	0.301	0.000	0.000	0.000	0.000
183	A	211	THR	0	0.029	-0.010	30.329	-0.296	-0.296	0.000	0.000	0.000	0.000
184	A	212	ASP	-1	-0.928	-0.964	29.498	-10.154	-10.154	0.000	0.000	0.000	0.000
185	A	213	ALA	0	-0.058	-0.023	26.076	-0.472	-0.472	0.000	0.000	0.000	0.000
186	A	214	MET	0	-0.023	-0.007	26.174	-0.514	-0.514	0.000	0.000	0.000	0.000
187	A	215	GLY	0	-0.012	0.003	27.099	-0.112	-0.112	0.000	0.000	0.000	0.000
188	A	216	ARG	1	0.854	0.920	20.878	13.810	13.810	0.000	0.000	0.000	0.000
189	A	217	TYR	0	-0.068	-0.061	22.482	-0.530	-0.530	0.000	0.000	0.000	0.000
190	A	218	ALA	0	0.039	0.028	21.430	0.370	0.370	0.000	0.000	0.000	0.000
191	A	219	PHE	0	-0.045	-0.018	23.587	0.537	0.537	0.000	0.000	0.000	0.000
192	A	220	GLY	0	0.049	0.031	24.462	-0.579	-0.579	0.000	0.000	0.000	0.000
193	A	221	TYR	0	0.008	0.010	24.254	0.446	0.446	0.000	0.000	0.000	0.000
194	A	222	ASP	-1	-0.786	-0.884	26.723	-10.158	-10.158	0.000	0.000	0.000	0.000
195	A	223	ARG	1	0.900	0.947	27.029	11.087	11.087	0.000	0.000	0.000	0.000
196	A	224	LYS	1	0.886	0.955	29.334	9.767	9.767	0.000	0.000	0.000	0.000
197	A	225	THR	0	-0.045	-0.056	32.905	0.110	0.110	0.000	0.000	0.000	0.000
198	A	226	ASP	-1	-0.782	-0.847	27.636	-11.487	-11.487	0.000	0.000	0.000	0.000
199	A	227	ALA	0	0.012	0.017	29.911	-0.122	-0.122	0.000	0.000	0.000	0.000
200	A	228	PRO	0	0.008	-0.008	29.153	-0.270	-0.270	0.000	0.000	0.000	0.000
201	A	229	THR	0	-0.085	-0.042	28.772	0.339	0.339	0.000	0.000	0.000	0.000
202	A	230	ARG	1	0.856	0.919	27.145	10.734	10.734	0.000	0.000	0.000	0.000
203	A	231	VAL	0	-0.034	-0.018	29.592	0.299	0.299	0.000	0.000	0.000	0.000
204	A	232	THR	0	-0.024	-0.011	31.249	0.140	0.140	0.000	0.000	0.000	0.000
205	A	233	PRO	0	-0.007	-0.013	35.084	-0.085	-0.085	0.000	0.000	0.000	0.000
206	A	234	GLY	0	-0.038	-0.016	37.319	0.083	0.083	0.000	0.000	0.000	0.000
207	A	235	VAL	0	-0.015	0.005	38.776	0.013	0.013	0.000	0.000	0.000	0.000
208	A	236	LEU	0	-0.024	-0.010	37.524	-0.070	-0.070	0.000	0.000	0.000	0.000
209	A	237	ASP	-1	-0.801	-0.887	34.513	-8.949	-8.949	0.000	0.000	0.000	0.000
210	A	238	ASP	-1	-0.871	-0.957	33.074	-9.575	-9.575	0.000	0.000	0.000	0.000
211	A	239	GLU	-1	-0.939	-0.967	32.322	-8.927	-8.927	0.000	0.000	0.000	0.000
212	A	240	ALA	0	-0.033	-0.003	32.377	-0.224	-0.224	0.000	0.000	0.000	0.000
213	A	241	TYR	0	-0.114	-0.075	29.217	-0.369	-0.369	0.000	0.000	0.000	0.000
214	A	242	GLY	0	0.074	0.052	28.924	-0.310	-0.310	0.000	0.000	0.000	0.000
215	A	243	VAL	0	-0.022	0.006	24.991	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	244	LYS	1	0.806	0.900	24.333	10.461	10.461	0.000	0.000	0.000	0.000
217	A	245	SER	0	0.019	-0.014	20.714	-0.127	-0.127	0.000	0.000	0.000	0.000
218	A	246	SER	0	0.031	0.032	17.632	-0.183	-0.183	0.000	0.000	0.000	0.000
219	A	247	ALA	0	0.033	0.015	12.642	-0.045	-0.045	0.000	0.000	0.000	0.000
220	A	248	ARG	1	0.798	0.850	13.851	19.384	19.384	0.000	0.000	0.000	0.000
221	A	249	ASP	-1	-0.721	-0.823	15.138	-14.583	-14.583	0.000	0.000	0.000	0.000
222	A	250	MET	0	0.041	0.016	16.202	0.439	0.439	0.000	0.000	0.000	0.000
223	A	251	LEU	0	-0.039	-0.020	10.151	-0.037	-0.037	0.000	0.000	0.000	0.000
224	A	252	THR	0	-0.070	-0.027	14.793	-0.107	-0.107	0.000	0.000	0.000	0.000
225	A	253	LEU	0	0.010	0.013	17.879	0.502	0.502	0.000	0.000	0.000	0.000
226	A	254	LEU	0	-0.023	-0.017	13.776	0.247	0.247	0.000	0.000	0.000	0.000
227	A	255	ASP	-1	-0.750	-0.842	15.268	-20.471	-20.471	0.000	0.000	0.000	0.000
228	A	256	LEU	0	-0.056	-0.021	17.805	0.674	0.674	0.000	0.000	0.000	0.000
229	A	257	GLU	-1	-0.836	-0.912	19.690	-13.027	-13.027	0.000	0.000	0.000	0.000
230	A	258	LEU	0	-0.062	-0.012	15.349	0.252	0.252	0.000	0.000	0.000	0.000
231	A	259	GLY	0	-0.009	0.011	19.889	0.250	0.250	0.000	0.000	0.000	0.000
232	A	260	THR	0	-0.064	-0.044	17.783	0.477	0.477	0.000	0.000	0.000	0.000
233	A	261	GLY	0	-0.033	-0.004	20.045	-0.394	-0.394	0.000	0.000	0.000	0.000
234	A	262	THR	0	-0.066	-0.044	21.167	0.737	0.737	0.000	0.000	0.000	0.000
235	A	263	ALA	0	0.058	0.025	24.206	-0.027	-0.027	0.000	0.000	0.000	0.000
236	A	264	SER	0	-0.009	-0.001	27.216	0.024	0.024	0.000	0.000	0.000	0.000
237	A	265	PRO	0	0.025	-0.009	30.328	-0.154	-0.154	0.000	0.000	0.000	0.000
238	A	266	GLU	-1	-0.748	-0.809	32.131	-9.331	-9.331	0.000	0.000	0.000	0.000
239	A	267	VAL	0	0.005	0.001	27.227	-0.057	-0.057	0.000	0.000	0.000	0.000
240	A	268	GLN	0	-0.064	-0.036	26.845	-0.201	-0.201	0.000	0.000	0.000	0.000
241	A	269	THR	0	0.006	0.006	28.550	-0.221	-0.221	0.000	0.000	0.000	0.000
242	A	270	ALA	0	0.026	0.023	30.795	0.040	0.040	0.000	0.000	0.000	0.000
243	A	271	VAL	0	0.006	0.002	24.373	0.008	0.008	0.000	0.000	0.000	0.000
244	A	272	ALA	0	0.007	0.015	27.679	-0.101	-0.101	0.000	0.000	0.000	0.000
245	A	273	THR	0	0.039	0.006	28.652	0.097	0.097	0.000	0.000	0.000	0.000
246	A	274	THR	0	-0.066	-0.060	27.813	0.076	0.076	0.000	0.000	0.000	0.000
247	A	275	GLN	0	-0.098	-0.078	22.712	-0.032	-0.032	0.000	0.000	0.000	0.000
248	A	276	GLU	-1	-0.905	-0.931	27.725	-9.485	-9.485	0.000	0.000	0.000	0.000
249	A	277	GLY	0	-0.070	-0.044	31.085	0.055	0.055	0.000	0.000	0.000	0.000
250	A	278	ARG	1	0.861	0.932	32.091	9.466	9.466	0.000	0.000	0.000	0.000
251	A	279	PHE	0	0.045	0.013	34.402	0.237	0.237	0.000	0.000	0.000	0.000
252	A	280	GLN	0	-0.015	0.008	31.632	-0.525	-0.525	0.000	0.000	0.000	0.000
253	A	281	THR	0	0.014	-0.002	31.869	0.254	0.254	0.000	0.000	0.000	0.000
254	A	282	ARG	1	0.833	0.889	33.733	9.202	9.202	0.000	0.000	0.000	0.000
255	A	283	LEU	0	-0.045	0.001	29.401	-0.095	-0.095	0.000	0.000	0.000	0.000
256	A	284	TYR	0	0.010	0.006	27.527	-0.254	-0.254	0.000	0.000	0.000	0.000
257	A	285	THR	0	0.023	0.004	29.062	0.305	0.305	0.000	0.000	0.000	0.000
258	A	286	GLN	0	-0.042	-0.006	29.097	-0.408	-0.408	0.000	0.000	0.000	0.000
259	A	287	ALA	0	0.069	0.045	28.422	0.316	0.316	0.000	0.000	0.000	0.000
260	A	288	MET	0	0.003	0.024	30.356	0.217	0.217	0.000	0.000	0.000	0.000
261	A	289	ILE	0	-0.004	0.000	26.889	-0.451	-0.451	0.000	0.000	0.000	0.000
262	A	290	TRP	0	-0.029	-0.031	19.663	-0.468	-0.468	0.000	0.000	0.000	0.000
263	A	291	GLU	-1	-0.925	-0.950	25.154	-11.106	-11.106	0.000	0.000	0.000	0.000
264	A	292	ALA	0	0.019	0.004	24.384	-0.725	-0.725	0.000	0.000	0.000	0.000
265	A	293	TYR	0	0.010	0.000	23.471	0.698	0.698	0.000	0.000	0.000	0.000
266	A	294	PRO	0	0.016	0.010	24.380	-0.311	-0.311	0.000	0.000	0.000	0.000
267	A	295	TRP	0	0.021	0.035	15.960	-0.363	-0.363	0.000	0.000	0.000	0.000
268	A	296	PRO	0	-0.049	-0.040	20.473	0.245	0.245	0.000	0.000	0.000	0.000
269	A	297	VAL	0	-0.009	-0.012	21.174	0.752	0.752	0.000	0.000	0.000	0.000
270	A	298	ASP	-1	-0.837	-0.918	21.586	-13.218	-13.218	0.000	0.000	0.000	0.000
271	A	299	PRO	0	0.024	0.007	19.899	0.096	0.096	0.000	0.000	0.000	0.000
272	A	300	GLU	-1	-0.766	-0.852	21.903	-12.972	-12.972	0.000	0.000	0.000	0.000
273	A	301	ARG	1	0.863	0.928	25.333	11.473	11.473	0.000	0.000	0.000	0.000
274	A	302	LEU	0	-0.003	0.004	19.753	0.166	0.166	0.000	0.000	0.000	0.000
275	A	303	VAL	0	-0.022	-0.003	22.478	-0.046	-0.046	0.000	0.000	0.000	0.000
276	A	304	GLU	-1	-0.823	-0.895	24.595	-9.721	-9.721	0.000	0.000	0.000	0.000
277	A	305	GLY	0	-0.002	0.003	27.366	0.329	0.329	0.000	0.000	0.000	0.000
278	A	306	ASN	0	-0.050	-0.043	23.104	0.248	0.248	0.000	0.000	0.000	0.000
279	A	307	GLY	0	0.058	0.031	26.389	-0.122	-0.122	0.000	0.000	0.000	0.000
280	A	308	TYR	0	-0.023	-0.035	28.847	0.174	0.174	0.000	0.000	0.000	0.000
281	A	309	ASP	-1	-0.891	-0.940	31.856	-8.884	-8.884	0.000	0.000	0.000	0.000
282	A	310	PHE	0	-0.043	-0.022	31.205	0.289	0.289	0.000	0.000	0.000	0.000
283	A	311	ILE	0	-0.054	-0.016	28.090	0.070	0.070	0.000	0.000	0.000	0.000
284	A	312	LEU	0	-0.044	-0.029	32.675	0.159	0.159	0.000	0.000	0.000	0.000
285	A	313	GLN	0	-0.047	-0.025	35.813	0.466	0.466	0.000	0.000	0.000	0.000
286	A	314	PRO	0	-0.004	0.009	37.502	-0.232	-0.232	0.000	0.000	0.000	0.000
287	A	315	GLN	0	-0.003	0.008	35.276	0.060	0.060	0.000	0.000	0.000	0.000
288	A	316	PRO	0	-0.025	-0.011	38.444	0.041	0.041	0.000	0.000	0.000	0.000
289	A	317	VAL	0	-0.046	-0.039	36.425	-0.285	-0.285	0.000	0.000	0.000	0.000
290	A	318	ASP	-1	-0.926	-0.939	38.344	-7.742	-7.742	0.000	0.000	0.000	0.000
291	A	319	GLU	-1	-0.934	-0.979	38.334	-7.794	-7.794	0.000	0.000	0.000	0.000
292	A	320	VAL	0	-0.090	-0.052	35.229	0.066	0.066	0.000	0.000	0.000	0.000
293	A	321	ASP	-1	-0.877	-0.921	36.512	-8.316	-8.316	0.000	0.000	0.000	0.000
294	A	322	THR	0	-0.057	-0.052	32.613	-0.269	-0.269	0.000	0.000	0.000	0.000
295	A	323	THR	0	-0.005	0.003	27.811	0.088	0.088	0.000	0.000	0.000	0.000
296	A	324	PRO	0	0.004	0.002	30.777	0.147	0.147	0.000	0.000	0.000	0.000
297	A	325	ASP	-1	-0.891	-0.942	27.689	-10.927	-10.927	0.000	0.000	0.000	0.000
298	A	326	ARG	1	0.869	0.928	27.998	10.173	10.173	0.000	0.000	0.000	0.000
299	A	327	ARG	1	0.936	0.984	21.127	13.828	13.828	0.000	0.000	0.000	0.000
300	A	328	VAL	0	0.037	0.008	22.894	0.294	0.294	0.000	0.000	0.000	0.000
301	A	329	ILE	0	-0.026	-0.004	17.148	-0.718	-0.718	0.000	0.000	0.000	0.000
302	A	330	LEU	0	0.026	0.023	20.488	0.736	0.736	0.000	0.000	0.000	0.000
303	A	331	ASN	0	0.004	0.008	19.881	-1.226	-1.226	0.000	0.000	0.000	0.000
304	A	332	LYS	1	0.924	0.956	20.517	12.892	12.892	0.000	0.000	0.000	0.000
305	A	333	THR	0	0.044	0.032	20.811	-0.618	-0.618	0.000	0.000	0.000	0.000
306	A	334	GLY	0	0.001	0.005	22.144	0.638	0.638	0.000	0.000	0.000	0.000
307	A	335	SER	0	0.016	0.003	22.762	-0.749	-0.749	0.000	0.000	0.000	0.000
308	A	336	THR	0	0.009	-0.002	25.234	0.365	0.365	0.000	0.000	0.000	0.000
309	A	337	ASN	0	-0.001	-0.009	27.530	-0.235	-0.235	0.000	0.000	0.000	0.000
310	A	338	GLY	0	0.029	0.023	26.952	0.016	0.016	0.000	0.000	0.000	0.000
311	A	339	PHE	0	-0.004	0.005	21.661	-0.520	-0.520	0.000	0.000	0.000	0.000
312	A	340	GLY	0	-0.007	-0.013	21.461	0.609	0.609	0.000	0.000	0.000	0.000
313	A	341	GLY	0	-0.010	0.006	18.321	-0.853	-0.853	0.000	0.000	0.000	0.000
314	A	342	TYR	0	-0.043	-0.049	15.930	0.755	0.755	0.000	0.000	0.000	0.000
315	A	343	ILE	0	0.014	0.016	16.329	-1.248	-1.248	0.000	0.000	0.000	0.000
316	A	344	ALA	0	0.021	0.005	15.380	1.003	1.003	0.000	0.000	0.000	0.000
317	A	345	ILE	0	0.017	0.020	15.402	-1.596	-1.596	0.000	0.000	0.000	0.000
318	A	346	VAL	0	0.029	0.005	16.041	0.995	0.995	0.000	0.000	0.000	0.000
319	A	347	PRO	0	0.060	0.024	17.496	-0.693	-0.693	0.000	0.000	0.000	0.000
320	A	348	SER	0	-0.104	-0.064	19.212	0.293	0.293	0.000	0.000	0.000	0.000
321	A	349	GLU	-1	-0.900	-0.942	14.544	-18.269	-18.269	0.000	0.000	0.000	0.000
322	A	350	ASP	-1	-0.811	-0.904	14.620	-21.253	-21.253	0.000	0.000	0.000	0.000
323	A	351	LEU	0	-0.010	0.007	10.003	-1.984	-1.984	0.000	0.000	0.000	0.000
324	A	352	GLY	0	0.052	0.024	12.423	1.861	1.861	0.000	0.000	0.000	0.000
325	A	353	VAL	0	-0.050	-0.025	10.004	-2.695	-2.695	0.000	0.000	0.000	0.000
326	A	354	VAL	0	0.031	0.013	11.778	2.135	2.135	0.000	0.000	0.000	0.000
327	A	355	VAL	0	-0.021	-0.005	12.003	-2.144	-2.144	0.000	0.000	0.000	0.000
328	A	356	LEU	0	-0.014	-0.009	13.967	1.722	1.722	0.000	0.000	0.000	0.000
329	A	357	ALA	0	0.045	0.026	15.745	-1.000	-1.000	0.000	0.000	0.000	0.000
330	A	358	ASN	0	-0.038	-0.026	18.182	0.385	0.385	0.000	0.000	0.000	0.000
331	A	359	ARG	1	0.829	0.896	21.043	13.251	13.251	0.000	0.000	0.000	0.000
332	A	360	ASN	0	-0.102	-0.040	21.763	-0.606	-0.606	0.000	0.000	0.000	0.000
333	A	361	TYR	0	0.093	0.031	16.225	0.292	0.292	0.000	0.000	0.000	0.000
334	A	362	PRO	0	0.020	0.006	22.689	-0.049	-0.049	0.000	0.000	0.000	0.000
335	A	363	ASN	0	0.001	-0.011	21.745	-0.922	-0.922	0.000	0.000	0.000	0.000
336	A	364	GLU	-1	-0.797	-0.878	21.278	-13.332	-13.332	0.000	0.000	0.000	0.000
337	A	365	ALA	0	0.016	0.010	19.564	-0.589	-0.589	0.000	0.000	0.000	0.000
338	A	366	ARG	1	0.791	0.882	17.006	13.305	13.305	0.000	0.000	0.000	0.000
339	A	367	VAL	0	0.006	0.024	16.393	-1.325	-1.325	0.000	0.000	0.000	0.000
340	A	368	ARG	1	0.739	0.804	17.164	12.949	12.949	0.000	0.000	0.000	0.000
341	A	369	ALA	0	0.042	0.035	13.535	-0.702	-0.702	0.000	0.000	0.000	0.000
342	A	370	THR	0	-0.001	-0.033	12.469	-2.554	-2.554	0.000	0.000	0.000	0.000
343	A	371	TYR	0	-0.027	-0.019	12.824	-1.522	-1.522	0.000	0.000	0.000	0.000
344	A	372	ASP	-1	-0.830	-0.914	12.674	-25.282	-25.282	0.000	0.000	0.000	0.000
345	A	373	LEU	0	-0.045	-0.006	6.015	-2.742	-2.742	0.000	0.000	0.000	0.000
346	A	374	ILE	0	0.008	-0.006	9.165	-2.454	-2.454	0.000	0.000	0.000	0.000
347	A	375	THR	0	-0.027	-0.029	11.357	-0.485	-0.485	0.000	0.000	0.000	0.000
348	A	376	HIS	1	0.778	0.879	7.866	28.158	28.158	0.000	0.000	0.000	0.000
349	A	377	ILE	0	-0.068	-0.026	6.187	-3.818	-3.818	0.000	0.000	0.000	0.000
350	A	378	LEU	0	-0.075	-0.026	8.291	0.342	0.342	0.000	0.000	0.000	0.000
351	A	379	ALA	-1	-0.953	-0.958	10.838	-23.547	-23.547	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:SER)