FMO DATABASE

FMODB ID: 8QLMY

Calculation Name: 5ESW-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion

Ligand 3-letter code: PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5ESW

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZVC1

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	190
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2027017.198458
FMO2-HF: Nuclear repulsion	1952745.203245
FMO2-HF: Total energy	-74271.995213
FMO2-MP2: Total energy	-74488.463832

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:-1:HIS)

Summations of interaction energy for fragment #1(A:-1:HIS)

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.
-54.273	-52.306	-0.007	-0.829	-1.13	-0.001

Interaction energy analysis for fragmet #1(A:-1:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.846 / q_NPA : 0.912

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	1	MET	0	0.016	0.012	3.541	-1.892	-0.043	-0.006	-0.821	-1.022	-0.001
4	A	2	THR	0	-0.031	-0.030	4.565	1.618	1.736	-0.001	-0.008	-0.108	0.000
5	A	3	ILE	0	0.053	0.019	6.876	1.864	1.864	0.000	0.000	0.000	0.000
6	A	4	PRO	0	0.051	0.009	9.165	1.140	1.140	0.000	0.000	0.000	0.000
7	A	5	ASP	-1	-0.830	-0.888	7.245	-31.017	-31.017	0.000	0.000	0.000	0.000
8	A	6	LYS	1	0.957	0.983	10.652	19.371	19.371	0.000	0.000	0.000	0.000
9	A	7	ILE	0	-0.027	-0.003	12.876	1.372	1.372	0.000	0.000	0.000	0.000
10	A	8	LYS	1	0.900	0.960	10.830	24.659	24.659	0.000	0.000	0.000	0.000
11	A	9	ALA	0	0.051	0.028	14.659	1.053	1.053	0.000	0.000	0.000	0.000
12	A	10	VAL	0	-0.041	-0.014	16.441	0.904	0.904	0.000	0.000	0.000	0.000
13	A	11	TYR	0	0.000	-0.003	18.587	0.725	0.725	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.930	-0.967	16.921	-16.901	-16.901	0.000	0.000	0.000	0.000
15	A	13	LYS	1	0.806	0.894	20.711	14.192	14.192	0.000	0.000	0.000	0.000
16	A	14	SER	0	-0.064	-0.026	22.476	0.590	0.590	0.000	0.000	0.000	0.000
17	A	15	THR	0	-0.031	-0.013	24.554	0.285	0.285	0.000	0.000	0.000	0.000
18	A	16	CYS	0	-0.054	-0.021	28.377	0.115	0.115	0.000	0.000	0.000	0.000
19	A	17	LEU	0	-0.038	-0.014	30.038	0.221	0.221	0.000	0.000	0.000	0.000
20	A	18	TYR	0	0.005	-0.004	32.468	0.375	0.375	0.000	0.000	0.000	0.000
21	A	19	THR	0	-0.006	-0.040	32.384	-0.309	-0.309	0.000	0.000	0.000	0.000
22	A	20	SER	0	0.047	0.011	31.795	0.088	0.088	0.000	0.000	0.000	0.000
23	A	21	ASN	0	-0.010	-0.009	33.450	0.022	0.022	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.808	-0.874	36.680	-8.140	-8.140	0.000	0.000	0.000	0.000
25	A	23	VAL	0	0.001	0.008	33.222	0.161	0.161	0.000	0.000	0.000	0.000
26	A	24	GLU	-1	-0.801	-0.862	35.356	-8.400	-8.400	0.000	0.000	0.000	0.000
27	A	25	ALA	0	0.042	0.017	38.299	0.178	0.178	0.000	0.000	0.000	0.000
28	A	26	ALA	0	-0.077	-0.034	38.737	0.212	0.212	0.000	0.000	0.000	0.000
29	A	27	LEU	0	0.023	0.005	35.933	0.157	0.157	0.000	0.000	0.000	0.000
30	A	28	ASP	-1	-0.819	-0.894	40.456	-7.197	-7.197	0.000	0.000	0.000	0.000
31	A	29	ARG	1	0.864	0.939	41.437	7.445	7.445	0.000	0.000	0.000	0.000
32	A	30	MET	0	-0.044	-0.006	39.683	0.078	0.078	0.000	0.000	0.000	0.000
33	A	31	ALA	0	0.022	0.017	43.870	0.112	0.112	0.000	0.000	0.000	0.000
34	A	32	ILE	0	0.001	0.007	45.403	0.138	0.138	0.000	0.000	0.000	0.000
35	A	33	LYS	1	0.823	0.887	47.929	6.164	6.164	0.000	0.000	0.000	0.000
36	A	34	ILE	0	0.011	0.016	43.644	0.091	0.091	0.000	0.000	0.000	0.000
37	A	35	HIS	0	0.003	0.003	48.078	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	36	GLU	-1	-0.881	-0.931	50.536	-5.823	-5.823	0.000	0.000	0.000	0.000
39	A	37	THR	0	-0.071	-0.033	50.810	0.131	0.131	0.000	0.000	0.000	0.000
40	A	38	LEU	0	-0.044	-0.042	47.723	0.060	0.060	0.000	0.000	0.000	0.000
41	A	39	GLN	0	0.013	0.031	51.807	-0.046	-0.046	0.000	0.000	0.000	0.000
42	A	40	ASP	-1	-0.906	-0.965	53.235	-5.474	-5.474	0.000	0.000	0.000	0.000
43	A	41	LYS	1	0.787	0.879	52.383	5.862	5.862	0.000	0.000	0.000	0.000
44	A	42	ASN	0	-0.030	0.005	52.046	-0.073	-0.073	0.000	0.000	0.000	0.000
45	A	43	PRO	0	0.005	0.020	47.924	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	44	VAL	0	0.012	0.007	44.136	-0.072	-0.072	0.000	0.000	0.000	0.000
47	A	45	ILE	0	-0.009	-0.013	41.234	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	46	ILE	0	-0.009	-0.012	38.973	-0.134	-0.134	0.000	0.000	0.000	0.000
49	A	47	CYS	0	-0.005	0.004	33.846	-0.097	-0.097	0.000	0.000	0.000	0.000
50	A	48	VAL	0	-0.005	0.001	33.639	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	49	MET	0	-0.048	-0.009	30.136	-0.219	-0.219	0.000	0.000	0.000	0.000
52	A	50	VAL	0	-0.032	-0.040	25.820	0.042	0.042	0.000	0.000	0.000	0.000
53	A	51	GLY	0	0.087	0.042	28.962	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	52	GLY	0	0.055	0.022	30.025	0.011	0.011	0.000	0.000	0.000	0.000
55	A	53	LEU	0	-0.015	-0.003	28.594	0.187	0.187	0.000	0.000	0.000	0.000
56	A	54	VAL	0	-0.012	-0.006	28.084	0.168	0.168	0.000	0.000	0.000	0.000
57	A	55	PRO	0	0.011	0.006	31.412	0.207	0.207	0.000	0.000	0.000	0.000
58	A	56	LEU	0	0.030	0.021	34.509	0.211	0.211	0.000	0.000	0.000	0.000
59	A	57	GLY	0	-0.023	-0.018	34.397	0.200	0.200	0.000	0.000	0.000	0.000
60	A	58	ASN	0	-0.058	-0.039	32.553	0.186	0.186	0.000	0.000	0.000	0.000
61	A	59	LEU	0	0.026	0.024	36.560	0.181	0.181	0.000	0.000	0.000	0.000
62	A	60	LEU	0	-0.009	-0.005	39.141	0.206	0.206	0.000	0.000	0.000	0.000
63	A	61	HIS	0	-0.032	-0.018	37.277	0.338	0.338	0.000	0.000	0.000	0.000
64	A	62	ARG	1	0.725	0.832	38.258	7.887	7.887	0.000	0.000	0.000	0.000
65	A	63	LEU	0	-0.051	-0.017	43.521	0.137	0.137	0.000	0.000	0.000	0.000
66	A	64	ASP	-1	-0.929	-0.949	46.377	-6.121	-6.121	0.000	0.000	0.000	0.000
67	A	65	PHE	0	-0.008	-0.014	47.514	0.141	0.141	0.000	0.000	0.000	0.000
68	A	66	PRO	0	-0.036	-0.017	49.343	-0.119	-0.119	0.000	0.000	0.000	0.000
69	A	67	LEU	0	0.025	0.013	44.449	0.014	0.014	0.000	0.000	0.000	0.000
70	A	68	GLU	-1	-0.840	-0.893	45.707	-6.497	-6.497	0.000	0.000	0.000	0.000
71	A	69	VAL	0	-0.023	-0.016	39.207	-0.057	-0.057	0.000	0.000	0.000	0.000
72	A	70	ASP	-1	-0.875	-0.926	40.305	-7.580	-7.580	0.000	0.000	0.000	0.000
73	A	71	TYR	0	-0.081	-0.050	34.004	-0.275	-0.275	0.000	0.000	0.000	0.000
74	A	72	VAL	0	0.028	0.019	36.380	0.117	0.117	0.000	0.000	0.000	0.000
75	A	73	HIS	0	0.018	0.016	28.965	-0.565	-0.565	0.000	0.000	0.000	0.000
76	A	74	ALA	0	0.060	0.036	33.741	0.119	0.119	0.000	0.000	0.000	0.000
77	A	75	THR	0	-0.046	-0.022	28.985	-0.328	-0.328	0.000	0.000	0.000	0.000
78	A	76	ARG	1	0.920	0.940	31.511	9.062	9.062	0.000	0.000	0.000	0.000
79	A	77	TYR	0	0.028	0.030	30.975	-0.479	-0.479	0.000	0.000	0.000	0.000
80	A	78	ARG	1	0.971	0.970	29.142	10.176	10.176	0.000	0.000	0.000	0.000
81	A	79	GLY	0	0.001	0.003	32.439	0.149	0.149	0.000	0.000	0.000	0.000
82	A	80	ASP	-1	-0.747	-0.870	35.336	-7.806	-7.806	0.000	0.000	0.000	0.000
83	A	81	LEU	0	-0.042	-0.024	37.203	-0.063	-0.063	0.000	0.000	0.000	0.000
84	A	82	THR	0	-0.036	-0.021	39.493	0.198	0.198	0.000	0.000	0.000	0.000
85	A	83	GLY	0	0.014	0.006	38.909	0.078	0.078	0.000	0.000	0.000	0.000
86	A	84	GLY	0	-0.047	-0.014	39.991	0.079	0.079	0.000	0.000	0.000	0.000
87	A	85	ASP	-1	-0.936	-0.973	37.427	-8.189	-8.189	0.000	0.000	0.000	0.000
88	A	86	ILE	0	-0.052	-0.024	36.017	-0.302	-0.302	0.000	0.000	0.000	0.000
89	A	87	LEU	0	0.017	0.019	30.859	0.154	0.154	0.000	0.000	0.000	0.000
90	A	88	TRP	0	0.028	-0.009	33.875	-0.250	-0.250	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.796	0.896	27.299	10.729	10.729	0.000	0.000	0.000	0.000
92	A	90	VAL	0	0.004	0.001	33.576	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	91	ARG	1	0.913	0.963	36.139	7.546	7.546	0.000	0.000	0.000	0.000
94	A	92	PRO	0	0.041	0.025	39.732	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	93	SER	0	0.060	0.034	42.342	0.130	0.130	0.000	0.000	0.000	0.000
96	A	94	SER	0	0.044	0.006	44.729	0.033	0.033	0.000	0.000	0.000	0.000
97	A	95	ASN	0	-0.027	-0.020	46.514	0.210	0.210	0.000	0.000	0.000	0.000
98	A	96	LEU	0	0.000	0.001	44.107	0.050	0.050	0.000	0.000	0.000	0.000
99	A	97	ALA	0	0.021	0.018	48.703	0.077	0.077	0.000	0.000	0.000	0.000
100	A	98	GLY	0	-0.047	-0.031	52.120	0.056	0.056	0.000	0.000	0.000	0.000
101	A	99	ARG	1	0.741	0.852	49.918	6.313	6.313	0.000	0.000	0.000	0.000
102	A	100	THR	0	0.002	-0.013	50.153	0.004	0.004	0.000	0.000	0.000	0.000
103	A	101	VAL	0	-0.018	-0.014	44.992	-0.086	-0.086	0.000	0.000	0.000	0.000
104	A	102	LEU	0	-0.010	0.002	43.203	0.082	0.082	0.000	0.000	0.000	0.000
105	A	103	VAL	0	-0.017	-0.004	39.610	-0.132	-0.132	0.000	0.000	0.000	0.000
106	A	104	VAL	0	-0.002	-0.002	37.265	0.067	0.067	0.000	0.000	0.000	0.000
107	A	105	ASP	-1	-0.820	-0.932	33.732	-9.218	-9.218	0.000	0.000	0.000	0.000
108	A	106	ASP	-1	-0.850	-0.934	29.958	-9.810	-9.810	0.000	0.000	0.000	0.000
109	A	107	ILE	0	-0.021	-0.026	31.210	0.171	0.171	0.000	0.000	0.000	0.000
110	A	108	LEU	0	-0.030	0.005	34.321	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	109	ASP	-1	-0.785	-0.877	32.408	-9.188	-9.188	0.000	0.000	0.000	0.000
112	A	110	GLY	0	0.010	0.006	35.403	-0.076	-0.076	0.000	0.000	0.000	0.000
113	A	111	GLY	0	0.025	-0.008	36.845	0.230	0.230	0.000	0.000	0.000	0.000
114	A	112	ILE	0	-0.017	0.002	37.604	0.056	0.056	0.000	0.000	0.000	0.000
115	A	113	THR	0	0.004	-0.010	33.980	0.160	0.160	0.000	0.000	0.000	0.000
116	A	114	LEU	0	0.039	0.038	37.163	0.093	0.093	0.000	0.000	0.000	0.000
117	A	115	ALA	0	0.024	0.010	38.794	0.163	0.163	0.000	0.000	0.000	0.000
118	A	116	ALA	0	0.007	0.002	39.829	0.164	0.164	0.000	0.000	0.000	0.000
119	A	117	ILE	0	-0.012	-0.005	36.212	0.123	0.123	0.000	0.000	0.000	0.000
120	A	118	ILE	0	0.017	0.002	40.865	0.147	0.147	0.000	0.000	0.000	0.000
121	A	119	ASN	0	-0.018	-0.020	43.980	0.270	0.270	0.000	0.000	0.000	0.000
122	A	120	GLU	-1	-0.868	-0.932	42.414	-6.990	-6.990	0.000	0.000	0.000	0.000
123	A	121	ILE	0	-0.011	-0.014	41.982	0.110	0.110	0.000	0.000	0.000	0.000
124	A	122	LYS	1	0.938	0.978	45.875	6.552	6.552	0.000	0.000	0.000	0.000
125	A	123	ALA	0	-0.035	-0.003	47.561	0.144	0.144	0.000	0.000	0.000	0.000
126	A	124	MET	0	-0.085	-0.037	45.630	0.115	0.115	0.000	0.000	0.000	0.000
127	A	125	GLY	0	0.023	0.009	48.934	0.057	0.057	0.000	0.000	0.000	0.000
128	A	126	ALA	0	-0.028	0.002	48.874	0.102	0.102	0.000	0.000	0.000	0.000
129	A	127	ALA	0	-0.035	-0.010	50.999	0.052	0.052	0.000	0.000	0.000	0.000
130	A	128	GLU	-1	-0.799	-0.851	52.032	-5.779	-5.779	0.000	0.000	0.000	0.000
131	A	129	VAL	0	-0.028	-0.021	45.817	-0.096	-0.096	0.000	0.000	0.000	0.000
132	A	130	TYR	0	-0.045	-0.024	47.216	0.035	0.035	0.000	0.000	0.000	0.000
133	A	131	SER	0	-0.033	-0.045	42.719	-0.181	-0.181	0.000	0.000	0.000	0.000
134	A	132	ALA	0	0.003	-0.003	41.465	0.103	0.103	0.000	0.000	0.000	0.000
135	A	133	VAL	0	-0.035	-0.011	36.849	-0.164	-0.164	0.000	0.000	0.000	0.000
136	A	134	LEU	0	0.024	0.018	33.281	0.163	0.163	0.000	0.000	0.000	0.000
137	A	135	VAL	0	-0.002	-0.016	33.758	0.123	0.123	0.000	0.000	0.000	0.000
138	A	136	ASP	-1	-0.754	-0.862	36.702	-7.581	-7.581	0.000	0.000	0.000	0.000
139	A	137	LYS	1	0.782	0.906	31.361	9.566	9.566	0.000	0.000	0.000	0.000
140	A	138	TYR	0	-0.031	-0.042	37.982	0.183	0.183	0.000	0.000	0.000	0.000
141	A	139	ARG	1	0.817	0.891	40.992	7.482	7.482	0.000	0.000	0.000	0.000
142	A	140	LYS	1	0.755	0.879	34.245	9.022	9.022	0.000	0.000	0.000	0.000
143	A	141	ARG	1	0.771	0.846	40.359	7.384	7.384	0.000	0.000	0.000	0.000
144	A	142	VAL	0	0.008	0.003	38.960	-0.032	-0.032	0.000	0.000	0.000	0.000
145	A	143	PRO	0	0.023	0.000	42.285	0.099	0.099	0.000	0.000	0.000	0.000
146	A	144	ASN	0	-0.039	-0.027	42.547	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	145	GLY	0	0.036	0.022	41.069	-0.138	-0.138	0.000	0.000	0.000	0.000
148	A	146	LEU	0	-0.042	-0.010	41.197	0.183	0.183	0.000	0.000	0.000	0.000
149	A	147	GLN	0	0.000	-0.016	42.913	-0.048	-0.048	0.000	0.000	0.000	0.000
150	A	148	LYS	1	0.927	0.961	45.019	6.433	6.433	0.000	0.000	0.000	0.000
151	A	149	ALA	0	0.058	0.050	42.157	0.007	0.007	0.000	0.000	0.000	0.000
152	A	150	ASP	-1	-0.889	-0.920	44.317	-6.450	-6.450	0.000	0.000	0.000	0.000
153	A	151	PHE	0	-0.018	-0.024	43.871	0.076	0.076	0.000	0.000	0.000	0.000
154	A	152	VAL	0	0.009	0.003	40.477	-0.171	-0.171	0.000	0.000	0.000	0.000
155	A	153	GLY	0	0.029	0.021	39.714	0.137	0.137	0.000	0.000	0.000	0.000
156	A	154	LEU	0	-0.052	-0.033	36.350	0.133	0.133	0.000	0.000	0.000	0.000
157	A	155	GLN	0	-0.019	-0.004	39.073	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	156	VAL	0	0.007	0.003	34.700	-0.059	-0.059	0.000	0.000	0.000	0.000
159	A	157	GLU	-1	-0.737	-0.838	36.676	-7.511	-7.511	0.000	0.000	0.000	0.000
160	A	158	ASP	-1	-0.835	-0.920	33.930	-9.288	-9.288	0.000	0.000	0.000	0.000
161	A	159	HIS	0	0.024	0.013	30.734	-0.316	-0.316	0.000	0.000	0.000	0.000
162	A	160	TYR	0	0.032	0.018	26.070	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	161	ILE	0	-0.041	-0.025	27.512	-0.122	-0.122	0.000	0.000	0.000	0.000
164	A	162	PHE	0	0.002	0.001	23.094	-0.218	-0.218	0.000	0.000	0.000	0.000
165	A	163	GLY	0	0.000	-0.005	26.054	0.193	0.193	0.000	0.000	0.000	0.000
166	A	164	TYR	0	-0.064	-0.064	26.977	0.222	0.222	0.000	0.000	0.000	0.000
167	A	165	GLY	0	0.033	0.012	27.748	0.371	0.371	0.000	0.000	0.000	0.000
168	A	166	MET	0	0.024	0.037	27.344	-0.200	-0.200	0.000	0.000	0.000	0.000
169	A	167	ASP	-1	-0.858	-0.923	22.401	-12.612	-12.612	0.000	0.000	0.000	0.000
170	A	168	TYR	0	-0.076	-0.081	18.026	-0.096	-0.096	0.000	0.000	0.000	0.000
171	A	169	HIS	0	-0.038	-0.015	18.393	-0.659	-0.659	0.000	0.000	0.000	0.000
172	A	170	GLU	-1	-0.879	-0.945	18.593	-13.603	-13.603	0.000	0.000	0.000	0.000
173	A	171	TYR	0	-0.042	-0.025	13.181	-0.416	-0.416	0.000	0.000	0.000	0.000
174	A	172	LEU	0	0.000	-0.010	18.802	0.522	0.522	0.000	0.000	0.000	0.000
175	A	173	ARG	1	0.848	0.927	21.311	12.458	12.458	0.000	0.000	0.000	0.000
176	A	174	ASN	0	-0.014	-0.011	20.899	0.279	0.279	0.000	0.000	0.000	0.000
177	A	175	ALA	0	-0.011	0.012	23.647	0.078	0.078	0.000	0.000	0.000	0.000
178	A	176	PRO	0	0.002	0.000	25.075	0.385	0.385	0.000	0.000	0.000	0.000
179	A	177	GLY	0	0.023	-0.008	28.396	0.279	0.279	0.000	0.000	0.000	0.000
180	A	178	ILE	0	-0.038	-0.009	29.436	-0.179	-0.179	0.000	0.000	0.000	0.000
181	A	179	PHE	0	0.024	-0.003	26.008	0.158	0.158	0.000	0.000	0.000	0.000
182	A	180	ILE	0	0.016	0.011	27.337	-0.091	-0.091	0.000	0.000	0.000	0.000
183	A	181	VAL	0	-0.005	-0.012	22.201	-0.337	-0.337	0.000	0.000	0.000	0.000
184	A	182	HIS	0	0.018	0.019	23.053	0.068	0.068	0.000	0.000	0.000	0.000
185	A	183	PRO	0	0.059	0.010	23.972	-0.402	-0.402	0.000	0.000	0.000	0.000
186	A	184	ASP	-1	-0.858	-0.908	22.056	-12.880	-12.880	0.000	0.000	0.000	0.000
187	A	185	HIS	0	-0.163	-0.092	17.535	-1.079	-1.079	0.000	0.000	0.000	0.000
188	A	186	GLU	-1	-0.845	-0.899	21.056	-13.829	-13.829	0.000	0.000	0.000	0.000
189	A	187	ALA	0	0.007	0.016	23.964	0.409	0.409	0.000	0.000	0.000	0.000
190	A	188	SER	-1	-0.976	-0.988	26.786	-9.783	-9.783	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:HIS)