FMO DATABASE

FMODB ID: 7K5QK

Calculation Name: 3MHA-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3MHA

Chain ID: A

ChEMBL ID:

UniProt ID: P9WK45

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	195
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1917027.509918
FMO2-HF: Nuclear repulsion	1846284.404413
FMO2-HF: Total energy	-70743.105505
FMO2-MP2: Total energy	-70952.668662

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:36:GLY)

Summations of interaction energy for fragment #1(A:36: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.
-39.863	-38.232	0.042	-0.85	-0.824	-0.006

Interaction energy analysis for fragmet #1(A:36:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.855 / q_NPA : 0.919

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	38	LEU	0	0.009	0.018	3.853	-10.981	-10.326	0.000	-0.381	-0.274	-0.001
122	A	157	ARG	1	0.737	0.831	3.301	59.081	60.057	0.042	-0.469	-0.550	-0.005
4	A	39	PRO	0	0.001	0.010	6.492	1.571	1.571	0.000	0.000	0.000	0.000
5	A	40	ASP	-1	-0.844	-0.934	9.161	-19.906	-19.906	0.000	0.000	0.000	0.000
6	A	41	ALA	0	0.014	0.002	12.800	-0.193	-0.193	0.000	0.000	0.000	0.000
7	A	42	LYS	1	0.859	0.917	14.419	15.873	15.873	0.000	0.000	0.000	0.000
8	A	43	PRO	0	0.006	0.001	15.409	0.654	0.654	0.000	0.000	0.000	0.000
9	A	44	LEU	0	0.038	0.025	11.097	0.301	0.301	0.000	0.000	0.000	0.000
10	A	45	VAL	0	0.043	0.022	15.776	0.712	0.712	0.000	0.000	0.000	0.000
11	A	46	GLU	-1	-0.840	-0.884	18.836	-13.850	-13.850	0.000	0.000	0.000	0.000
12	A	47	GLU	-1	-0.930	-0.979	16.122	-18.456	-18.456	0.000	0.000	0.000	0.000
13	A	48	ALA	0	0.047	0.023	18.401	0.648	0.648	0.000	0.000	0.000	0.000
14	A	49	THR	0	-0.065	-0.032	20.292	0.857	0.857	0.000	0.000	0.000	0.000
15	A	50	ALA	0	-0.044	-0.026	23.348	0.619	0.619	0.000	0.000	0.000	0.000
16	A	51	GLN	0	-0.031	-0.022	21.005	1.083	1.083	0.000	0.000	0.000	0.000
17	A	52	THR	0	-0.024	-0.039	23.040	0.397	0.397	0.000	0.000	0.000	0.000
18	A	53	LYS	1	0.824	0.900	25.342	10.835	10.835	0.000	0.000	0.000	0.000
19	A	54	ALA	0	-0.021	0.006	27.016	0.465	0.465	0.000	0.000	0.000	0.000
20	A	55	LEU	0	-0.043	-0.009	24.695	0.156	0.156	0.000	0.000	0.000	0.000
21	A	56	LYS	1	0.863	0.943	28.758	9.096	9.096	0.000	0.000	0.000	0.000
22	A	57	SER	0	-0.007	-0.027	30.327	0.207	0.207	0.000	0.000	0.000	0.000
23	A	58	ALA	0	-0.012	-0.004	26.792	-0.461	-0.461	0.000	0.000	0.000	0.000
24	A	59	HIS	0	-0.036	-0.016	26.812	0.145	0.145	0.000	0.000	0.000	0.000
25	A	60	MET	0	-0.029	-0.024	26.588	-0.491	-0.491	0.000	0.000	0.000	0.000
26	A	61	VAL	0	0.039	0.019	26.030	0.405	0.405	0.000	0.000	0.000	0.000
27	A	62	LEU	0	-0.006	0.003	26.848	-0.415	-0.415	0.000	0.000	0.000	0.000
28	A	63	THR	0	-0.046	-0.036	27.493	0.191	0.191	0.000	0.000	0.000	0.000
29	A	64	VAL	0	-0.008	0.003	29.086	-0.259	-0.259	0.000	0.000	0.000	0.000
30	A	65	ASN	0	-0.026	-0.009	26.123	0.312	0.312	0.000	0.000	0.000	0.000
31	A	66	GLY	0	0.032	0.017	30.382	0.085	0.085	0.000	0.000	0.000	0.000
32	A	67	LYS	1	0.883	0.916	33.293	8.787	8.787	0.000	0.000	0.000	0.000
33	A	68	ILE	0	0.059	0.036	32.069	-0.085	-0.085	0.000	0.000	0.000	0.000
34	A	69	PRO	0	-0.021	-0.022	36.269	0.173	0.173	0.000	0.000	0.000	0.000
35	A	70	GLY	0	0.037	0.020	39.479	-0.067	-0.067	0.000	0.000	0.000	0.000
36	A	71	LEU	0	-0.007	0.009	34.285	0.039	0.039	0.000	0.000	0.000	0.000
37	A	72	SER	0	0.024	0.012	38.665	-0.137	-0.137	0.000	0.000	0.000	0.000
38	A	73	LEU	0	0.012	0.029	33.635	0.060	0.060	0.000	0.000	0.000	0.000
39	A	74	LYS	1	0.771	0.875	34.806	8.395	8.395	0.000	0.000	0.000	0.000
40	A	75	THR	0	0.046	0.001	31.253	-0.314	-0.314	0.000	0.000	0.000	0.000
41	A	76	LEU	0	-0.021	0.005	31.792	0.334	0.334	0.000	0.000	0.000	0.000
42	A	77	SER	0	-0.028	-0.009	30.719	-0.459	-0.459	0.000	0.000	0.000	0.000
43	A	78	GLY	0	0.051	0.027	31.150	0.405	0.405	0.000	0.000	0.000	0.000
44	A	79	ASP	-1	-0.857	-0.867	31.123	-10.581	-10.581	0.000	0.000	0.000	0.000
45	A	80	LEU	0	0.046	0.022	31.786	0.349	0.349	0.000	0.000	0.000	0.000
46	A	81	THR	0	-0.015	-0.026	32.628	-0.398	-0.398	0.000	0.000	0.000	0.000
47	A	82	THR	0	0.031	0.021	33.887	0.274	0.274	0.000	0.000	0.000	0.000
48	A	83	ASN	0	-0.025	0.003	36.367	0.145	0.145	0.000	0.000	0.000	0.000
49	A	84	PRO	0	0.025	0.001	39.118	-0.054	-0.054	0.000	0.000	0.000	0.000
50	A	85	THR	0	0.000	-0.020	38.472	-0.228	-0.228	0.000	0.000	0.000	0.000
51	A	86	ALA	0	-0.021	0.005	38.375	0.238	0.238	0.000	0.000	0.000	0.000
52	A	87	ALA	0	-0.001	-0.010	36.459	-0.326	-0.326	0.000	0.000	0.000	0.000
53	A	88	THR	0	0.027	0.019	36.611	0.254	0.254	0.000	0.000	0.000	0.000
54	A	89	GLY	0	0.037	0.020	35.781	-0.375	-0.375	0.000	0.000	0.000	0.000
55	A	90	ASN	0	0.006	0.026	34.198	0.164	0.164	0.000	0.000	0.000	0.000
56	A	91	VAL	0	0.015	-0.016	35.587	-0.319	-0.319	0.000	0.000	0.000	0.000
57	A	92	LYS	1	0.948	1.010	35.914	8.715	8.715	0.000	0.000	0.000	0.000
58	A	93	LEU	0	-0.004	-0.019	37.374	-0.220	-0.220	0.000	0.000	0.000	0.000
59	A	94	THR	0	-0.022	-0.022	40.047	0.088	0.088	0.000	0.000	0.000	0.000
60	A	95	LEU	0	0.026	0.009	42.735	0.028	0.028	0.000	0.000	0.000	0.000
61	A	96	GLY	0	0.005	0.003	46.336	0.063	0.063	0.000	0.000	0.000	0.000
62	A	97	GLY	0	-0.032	-0.018	45.964	0.092	0.092	0.000	0.000	0.000	0.000
63	A	98	SER	0	-0.008	-0.004	46.202	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	99	ASP	-1	-0.876	-0.937	39.613	-8.220	-8.220	0.000	0.000	0.000	0.000
65	A	100	ILE	0	-0.024	-0.013	42.577	0.131	0.131	0.000	0.000	0.000	0.000
66	A	101	ASP	-1	-0.891	-0.945	38.832	-8.514	-8.514	0.000	0.000	0.000	0.000
67	A	102	ALA	0	-0.053	-0.032	40.580	0.230	0.230	0.000	0.000	0.000	0.000
68	A	103	ASP	-1	-0.859	-0.924	40.178	-8.217	-8.217	0.000	0.000	0.000	0.000
69	A	104	PHE	0	-0.063	-0.050	35.522	0.191	0.191	0.000	0.000	0.000	0.000
70	A	105	VAL	0	0.012	-0.001	40.286	-0.161	-0.161	0.000	0.000	0.000	0.000
71	A	106	VAL	0	-0.022	-0.007	40.168	0.097	0.097	0.000	0.000	0.000	0.000
72	A	107	PHE	0	0.013	-0.011	41.540	-0.168	-0.168	0.000	0.000	0.000	0.000
73	A	108	ASP	-1	-0.915	-0.952	44.183	-6.512	-6.512	0.000	0.000	0.000	0.000
74	A	109	GLY	0	-0.007	0.006	44.433	0.109	0.109	0.000	0.000	0.000	0.000
75	A	110	ILE	0	-0.025	0.005	45.441	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	111	LEU	0	-0.013	-0.008	42.041	-0.204	-0.204	0.000	0.000	0.000	0.000
77	A	112	TYR	0	-0.001	-0.002	44.479	0.160	0.160	0.000	0.000	0.000	0.000
78	A	113	ALA	0	0.011	-0.007	43.873	-0.228	-0.228	0.000	0.000	0.000	0.000
79	A	114	THR	0	-0.032	-0.001	44.636	0.142	0.142	0.000	0.000	0.000	0.000
80	A	115	LEU	0	-0.003	0.001	45.239	-0.065	-0.065	0.000	0.000	0.000	0.000
81	A	116	THR	0	-0.022	-0.006	47.510	0.096	0.096	0.000	0.000	0.000	0.000
82	A	117	PRO	0	0.069	0.009	47.133	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	118	ASN	0	-0.036	-0.019	47.222	0.051	0.051	0.000	0.000	0.000	0.000
84	A	119	GLN	0	-0.025	0.006	48.839	0.128	0.128	0.000	0.000	0.000	0.000
85	A	120	TRP	0	0.001	-0.005	42.809	-0.053	-0.053	0.000	0.000	0.000	0.000
86	A	121	SER	0	-0.047	-0.011	49.015	0.186	0.186	0.000	0.000	0.000	0.000
87	A	122	ASP	-1	-0.843	-0.936	48.801	-6.510	-6.510	0.000	0.000	0.000	0.000
88	A	123	PHE	0	-0.070	-0.046	47.093	0.087	0.087	0.000	0.000	0.000	0.000
89	A	124	GLY	0	0.038	0.034	48.954	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	125	PRO	0	0.009	-0.004	47.612	-0.146	-0.146	0.000	0.000	0.000	0.000
91	A	126	ALA	0	0.036	0.012	42.076	-0.053	-0.053	0.000	0.000	0.000	0.000
92	A	127	ALA	0	-0.042	-0.030	42.869	-0.122	-0.122	0.000	0.000	0.000	0.000
93	A	128	ASP	-1	-0.919	-0.948	43.926	-6.687	-6.687	0.000	0.000	0.000	0.000
94	A	129	ILE	0	-0.094	-0.044	41.876	0.029	0.029	0.000	0.000	0.000	0.000
95	A	130	TYR	0	-0.094	-0.072	34.108	-0.221	-0.221	0.000	0.000	0.000	0.000
96	A	131	ASP	-1	-0.802	-0.888	39.442	-8.116	-8.116	0.000	0.000	0.000	0.000
97	A	132	PRO	0	0.008	-0.004	35.813	-0.252	-0.252	0.000	0.000	0.000	0.000
98	A	133	ALA	0	0.004	-0.013	34.549	-0.350	-0.350	0.000	0.000	0.000	0.000
99	A	134	GLN	0	-0.077	-0.038	34.611	-0.062	-0.062	0.000	0.000	0.000	0.000
100	A	135	VAL	0	0.009	-0.004	29.291	-0.255	-0.255	0.000	0.000	0.000	0.000
101	A	136	LEU	0	0.002	-0.011	28.253	-0.445	-0.445	0.000	0.000	0.000	0.000
102	A	137	ASN	0	0.055	0.054	31.073	-0.107	-0.107	0.000	0.000	0.000	0.000
103	A	138	PRO	0	0.021	0.005	30.888	-0.262	-0.262	0.000	0.000	0.000	0.000
104	A	139	ASP	-1	-0.903	-0.955	31.397	-9.559	-9.559	0.000	0.000	0.000	0.000
105	A	140	THR	0	-0.079	-0.049	33.541	0.070	0.070	0.000	0.000	0.000	0.000
106	A	141	GLY	0	0.068	0.051	31.147	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	142	LEU	0	-0.029	-0.037	25.107	-0.235	-0.235	0.000	0.000	0.000	0.000
108	A	143	ALA	0	0.024	0.016	25.976	-0.429	-0.429	0.000	0.000	0.000	0.000
109	A	144	ASN	0	-0.003	0.011	27.101	-0.286	-0.286	0.000	0.000	0.000	0.000
110	A	145	VAL	0	-0.010	-0.008	24.998	-0.080	-0.080	0.000	0.000	0.000	0.000
111	A	146	LEU	0	-0.029	-0.014	20.787	-0.324	-0.324	0.000	0.000	0.000	0.000
112	A	147	ALA	0	0.006	0.006	24.025	-0.281	-0.281	0.000	0.000	0.000	0.000
113	A	148	ASN	0	-0.060	-0.026	26.441	0.432	0.432	0.000	0.000	0.000	0.000
114	A	149	PHE	0	-0.035	-0.007	18.909	0.177	0.177	0.000	0.000	0.000	0.000
115	A	150	ALA	0	0.019	0.010	22.789	-0.464	-0.464	0.000	0.000	0.000	0.000
116	A	151	ASP	-1	-0.897	-0.948	22.056	-13.493	-13.493	0.000	0.000	0.000	0.000
117	A	152	ALA	0	0.006	0.014	18.046	-0.526	-0.526	0.000	0.000	0.000	0.000
118	A	153	LYS	1	0.888	0.945	13.786	21.640	21.640	0.000	0.000	0.000	0.000
119	A	154	ALA	0	0.032	0.020	10.226	-0.052	-0.052	0.000	0.000	0.000	0.000
120	A	155	GLU	-1	-0.833	-0.906	11.926	-21.871	-21.871	0.000	0.000	0.000	0.000
121	A	156	GLY	0	-0.037	-0.023	7.997	-0.562	-0.562	0.000	0.000	0.000	0.000
123	A	158	ASP	-1	-0.754	-0.841	8.405	-23.931	-23.931	0.000	0.000	0.000	0.000
124	A	159	THR	0	-0.027	-0.004	11.452	-0.538	-0.538	0.000	0.000	0.000	0.000
125	A	160	ILE	0	0.021	0.020	13.238	1.331	1.331	0.000	0.000	0.000	0.000
126	A	161	ASN	0	-0.006	-0.009	16.428	0.019	0.019	0.000	0.000	0.000	0.000
127	A	162	GLY	0	0.010	0.009	16.769	0.424	0.424	0.000	0.000	0.000	0.000
128	A	163	GLN	0	0.012	0.015	14.269	-0.822	-0.822	0.000	0.000	0.000	0.000
129	A	164	ASN	0	0.002	-0.001	8.519	0.676	0.676	0.000	0.000	0.000	0.000
130	A	165	THR	0	-0.033	-0.022	10.754	1.472	1.472	0.000	0.000	0.000	0.000
131	A	166	ILE	0	-0.005	-0.007	7.412	-3.161	-3.161	0.000	0.000	0.000	0.000
132	A	167	ARG	1	0.853	0.923	10.322	27.737	27.737	0.000	0.000	0.000	0.000
133	A	168	ILE	0	-0.017	-0.020	12.240	-1.653	-1.653	0.000	0.000	0.000	0.000
134	A	169	SER	0	-0.017	-0.027	14.873	1.360	1.360	0.000	0.000	0.000	0.000
135	A	170	GLY	0	0.093	0.029	17.882	-0.369	-0.369	0.000	0.000	0.000	0.000
136	A	171	LYS	1	0.801	0.885	21.119	13.352	13.352	0.000	0.000	0.000	0.000
137	A	172	VAL	0	0.029	0.034	24.822	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	173	SER	0	-0.017	-0.014	26.896	0.417	0.417	0.000	0.000	0.000	0.000
139	A	174	ALA	0	0.026	0.003	30.393	0.019	0.019	0.000	0.000	0.000	0.000
140	A	175	GLN	0	-0.015	-0.003	33.335	0.325	0.325	0.000	0.000	0.000	0.000
141	A	176	ALA	0	0.060	0.031	30.075	0.147	0.147	0.000	0.000	0.000	0.000
142	A	177	VAL	0	-0.002	-0.002	29.319	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	178	ASN	0	-0.015	-0.016	31.769	0.003	0.003	0.000	0.000	0.000	0.000
144	A	179	GLN	0	0.014	0.008	34.209	0.006	0.006	0.000	0.000	0.000	0.000
145	A	180	ILE	0	0.021	0.035	28.978	0.110	0.110	0.000	0.000	0.000	0.000
146	A	181	ALA	0	-0.003	0.001	32.545	0.085	0.085	0.000	0.000	0.000	0.000
147	A	182	PRO	0	0.076	0.036	34.420	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	183	PRO	0	-0.012	-0.012	36.830	0.048	0.048	0.000	0.000	0.000	0.000
149	A	184	PHE	0	0.009	0.010	29.935	0.028	0.028	0.000	0.000	0.000	0.000
150	A	185	ASN	0	-0.010	0.001	35.580	-0.037	-0.037	0.000	0.000	0.000	0.000
151	A	186	ALA	0	0.001	0.012	33.674	0.018	0.018	0.000	0.000	0.000	0.000
152	A	187	THR	0	0.002	-0.009	35.581	0.067	0.067	0.000	0.000	0.000	0.000
153	A	188	GLN	0	-0.013	-0.003	32.759	0.009	0.009	0.000	0.000	0.000	0.000
154	A	189	PRO	0	-0.023	-0.024	29.085	-0.044	-0.044	0.000	0.000	0.000	0.000
155	A	190	VAL	0	0.008	0.022	27.883	0.012	0.012	0.000	0.000	0.000	0.000
156	A	191	PRO	0	0.010	0.003	24.956	-0.462	-0.462	0.000	0.000	0.000	0.000
157	A	192	ALA	0	0.016	0.019	23.126	0.264	0.264	0.000	0.000	0.000	0.000
158	A	193	THR	0	-0.084	-0.045	17.247	-0.700	-0.700	0.000	0.000	0.000	0.000
159	A	194	VAL	0	0.012	0.014	17.027	0.776	0.776	0.000	0.000	0.000	0.000
160	A	195	TRP	0	-0.034	-0.027	13.674	-0.602	-0.602	0.000	0.000	0.000	0.000
161	A	196	ILE	0	0.024	0.018	14.082	1.175	1.175	0.000	0.000	0.000	0.000
162	A	197	GLN	0	0.011	0.009	12.857	-2.090	-2.090	0.000	0.000	0.000	0.000
163	A	198	GLU	-1	-0.811	-0.879	5.794	-48.860	-48.860	0.000	0.000	0.000	0.000
164	A	199	THR	0	-0.055	-0.038	9.993	0.181	0.181	0.000	0.000	0.000	0.000
165	A	200	GLY	0	0.015	0.003	12.554	0.777	0.777	0.000	0.000	0.000	0.000
166	A	201	ASP	-1	-0.856	-0.924	16.366	-15.011	-15.011	0.000	0.000	0.000	0.000
167	A	202	HIS	1	0.814	0.917	12.951	21.639	21.639	0.000	0.000	0.000	0.000
168	A	203	GLN	0	0.057	0.022	16.825	0.650	0.650	0.000	0.000	0.000	0.000
169	A	204	LEU	0	0.006	0.004	17.655	-1.185	-1.185	0.000	0.000	0.000	0.000
170	A	205	ALA	0	-0.002	-0.009	16.885	0.647	0.647	0.000	0.000	0.000	0.000
171	A	206	GLN	0	0.005	0.011	18.497	0.958	0.958	0.000	0.000	0.000	0.000
172	A	207	ALA	0	0.024	0.015	19.375	-0.699	-0.699	0.000	0.000	0.000	0.000
173	A	208	GLN	0	-0.011	0.000	21.437	0.749	0.749	0.000	0.000	0.000	0.000
174	A	209	LEU	0	-0.008	0.000	23.559	-0.316	-0.316	0.000	0.000	0.000	0.000
175	A	210	ASP	-1	-0.864	-0.944	25.474	-11.529	-11.529	0.000	0.000	0.000	0.000
176	A	211	ARG	1	0.825	0.897	27.376	9.277	9.277	0.000	0.000	0.000	0.000
177	A	212	GLY	0	0.022	0.023	29.584	0.366	0.366	0.000	0.000	0.000	0.000
178	A	213	SER	0	-0.053	-0.048	30.691	0.257	0.257	0.000	0.000	0.000	0.000
179	A	214	GLY	0	0.015	0.013	28.757	0.201	0.201	0.000	0.000	0.000	0.000
180	A	215	ASN	0	-0.041	-0.004	29.841	0.064	0.064	0.000	0.000	0.000	0.000
181	A	216	SER	0	0.050	0.027	26.835	-0.233	-0.233	0.000	0.000	0.000	0.000
182	A	217	VAL	0	-0.019	0.000	28.257	0.279	0.279	0.000	0.000	0.000	0.000
183	A	218	GLN	0	0.026	0.007	22.043	-0.892	-0.892	0.000	0.000	0.000	0.000
184	A	219	MET	0	0.003	0.003	24.703	0.478	0.478	0.000	0.000	0.000	0.000
185	A	220	THR	0	-0.009	-0.021	20.832	-0.486	-0.486	0.000	0.000	0.000	0.000
186	A	221	LEU	0	-0.025	-0.005	22.064	0.692	0.692	0.000	0.000	0.000	0.000
187	A	222	SER	0	-0.031	-0.026	21.791	-0.654	-0.654	0.000	0.000	0.000	0.000
188	A	223	LYS	1	0.923	0.966	23.495	12.277	12.277	0.000	0.000	0.000	0.000
189	A	224	TRP	0	0.063	0.022	19.398	0.380	0.380	0.000	0.000	0.000	0.000
190	A	225	GLY	0	-0.002	0.008	25.857	-0.102	-0.102	0.000	0.000	0.000	0.000
191	A	226	GLU	0	-0.093	-0.070	28.963	0.254	0.254	0.000	0.000	0.000	0.000
192	A	227	LYS	1	0.939	0.970	30.641	8.543	8.543	0.000	0.000	0.000	0.000
193	A	228	VAL	0	0.008	0.006	33.600	-0.065	-0.065	0.000	0.000	0.000	0.000
194	A	229	GLN	0	-0.134	-0.061	35.961	0.057	0.057	0.000	0.000	0.000	0.000
195	A	230	VAL	-1	-0.845	-0.916	39.254	-7.481	-7.481	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:GLY)