FMO DATABASE

FMODB ID: 8Q38Y

Calculation Name: 5HVQ-D-Xray547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5HVQ

Chain ID: D

ChEMBL ID:

UniProt ID: Q8WV22

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	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2110550.135232
FMO2-HF: Nuclear repulsion	2027619.318537
FMO2-HF: Total energy	-82930.816696
FMO2-MP2: Total energy	-83175.467568

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:78:GLY)

Summations of interaction energy for fragment #1(A:78: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.
57.237	58.313	0.001	-0.345	-0.732	-0.001

Interaction energy analysis for fragmet #1(A:78:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.884 / q_NPA : 0.932

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	80	ARG	1	0.869	0.930	3.456	60.000	61.076	0.001	-0.345	-0.732	-0.001
4	A	81	SER	0	0.025	0.013	5.883	3.445	3.445	0.000	0.000	0.000	0.000
5	A	82	GLN	0	0.020	-0.007	9.680	-0.857	-0.857	0.000	0.000	0.000	0.000
6	A	83	LYS	1	1.041	1.017	12.641	18.872	18.872	0.000	0.000	0.000	0.000
7	A	84	GLN	0	0.005	0.006	6.252	-3.121	-3.121	0.000	0.000	0.000	0.000
8	A	85	LEU	0	0.005	0.001	8.236	0.397	0.397	0.000	0.000	0.000	0.000
9	A	86	GLU	-1	-0.853	-0.919	11.273	-17.779	-17.779	0.000	0.000	0.000	0.000
10	A	87	LEU	0	-0.011	-0.010	12.667	1.251	1.251	0.000	0.000	0.000	0.000
11	A	88	LYS	1	0.836	0.916	9.622	27.193	27.193	0.000	0.000	0.000	0.000
12	A	89	VAL	0	-0.003	-0.005	12.789	0.877	0.877	0.000	0.000	0.000	0.000
13	A	90	SER	0	-0.017	0.001	15.955	1.472	1.472	0.000	0.000	0.000	0.000
14	A	91	GLU	-1	-0.833	-0.917	13.398	-21.857	-21.857	0.000	0.000	0.000	0.000
15	A	92	LEU	0	-0.045	-0.009	16.380	0.893	0.893	0.000	0.000	0.000	0.000
16	A	93	VAL	0	0.033	0.007	18.152	0.792	0.792	0.000	0.000	0.000	0.000
17	A	94	GLN	0	0.009	0.018	20.734	1.004	1.004	0.000	0.000	0.000	0.000
18	A	95	PHE	0	-0.031	-0.020	19.879	0.695	0.695	0.000	0.000	0.000	0.000
19	A	96	LEU	0	-0.025	-0.027	21.541	0.566	0.566	0.000	0.000	0.000	0.000
20	A	97	LEU	0	0.036	0.025	23.987	0.542	0.542	0.000	0.000	0.000	0.000
21	A	98	ILE	0	-0.016	-0.009	25.214	0.491	0.491	0.000	0.000	0.000	0.000
22	A	99	LYS	1	0.888	0.962	24.123	12.822	12.822	0.000	0.000	0.000	0.000
23	A	100	ASP	-1	-0.762	-0.888	27.535	-9.787	-9.787	0.000	0.000	0.000	0.000
24	A	101	GLN	0	0.024	0.029	29.924	0.475	0.475	0.000	0.000	0.000	0.000
25	A	102	LYS	1	0.893	0.941	31.592	9.182	9.182	0.000	0.000	0.000	0.000
26	A	103	LYS	1	0.862	0.911	32.589	9.450	9.450	0.000	0.000	0.000	0.000
27	A	104	ILE	0	-0.072	-0.011	28.044	0.019	0.019	0.000	0.000	0.000	0.000
28	A	105	PRO	0	0.072	0.054	29.757	0.159	0.159	0.000	0.000	0.000	0.000
29	A	106	ILE	0	-0.009	-0.020	23.216	-0.296	-0.296	0.000	0.000	0.000	0.000
30	A	107	LYS	1	0.973	0.999	24.571	11.855	11.855	0.000	0.000	0.000	0.000
31	A	108	ARG	1	0.943	0.970	18.181	15.143	15.143	0.000	0.000	0.000	0.000
32	A	109	ALA	0	-0.013	0.001	19.482	-0.894	-0.894	0.000	0.000	0.000	0.000
33	A	110	ASP	-1	-0.856	-0.942	19.582	-13.898	-13.898	0.000	0.000	0.000	0.000
34	A	111	ILE	0	0.024	0.015	17.005	-0.605	-0.605	0.000	0.000	0.000	0.000
35	A	112	LEU	0	-0.018	-0.028	14.385	-1.177	-1.177	0.000	0.000	0.000	0.000
36	A	113	LYS	1	0.909	0.964	14.724	13.239	13.239	0.000	0.000	0.000	0.000
37	A	114	HIS	0	-0.037	-0.021	16.264	-0.806	-0.806	0.000	0.000	0.000	0.000
38	A	115	VAL	0	0.037	0.038	15.065	0.093	0.093	0.000	0.000	0.000	0.000
39	A	116	ILE	0	-0.064	-0.014	11.203	-1.641	-1.641	0.000	0.000	0.000	0.000
40	A	117	GLY	0	0.084	0.042	10.231	-2.954	-2.954	0.000	0.000	0.000	0.000
41	A	118	ASP	-1	-0.948	-0.976	5.479	-45.410	-45.410	0.000	0.000	0.000	0.000
42	A	119	TYR	0	-0.042	-0.022	6.030	-4.942	-4.942	0.000	0.000	0.000	0.000
43	A	120	LYS	1	0.888	0.919	7.905	32.011	32.011	0.000	0.000	0.000	0.000
44	A	121	ASP	-1	-0.796	-0.891	6.174	-42.762	-42.762	0.000	0.000	0.000	0.000
45	A	122	ILE	0	0.006	0.003	7.843	2.205	2.205	0.000	0.000	0.000	0.000
46	A	123	PHE	0	0.026	0.015	10.544	1.973	1.973	0.000	0.000	0.000	0.000
47	A	124	PRO	0	0.016	-0.007	13.345	1.136	1.136	0.000	0.000	0.000	0.000
48	A	125	ASP	-1	-0.847	-0.897	13.333	-20.370	-20.370	0.000	0.000	0.000	0.000
49	A	126	LEU	0	0.009	0.000	10.230	0.816	0.816	0.000	0.000	0.000	0.000
50	A	127	PHE	0	0.012	0.006	14.779	1.023	1.023	0.000	0.000	0.000	0.000
51	A	128	LYS	1	0.973	0.989	18.039	15.798	15.798	0.000	0.000	0.000	0.000
52	A	129	ARG	1	0.871	0.911	12.799	22.532	22.532	0.000	0.000	0.000	0.000
53	A	130	ALA	0	0.013	0.012	18.137	0.520	0.520	0.000	0.000	0.000	0.000
54	A	131	ALA	0	0.006	0.000	19.765	0.749	0.749	0.000	0.000	0.000	0.000
55	A	132	GLU	-1	-0.877	-0.923	21.853	-13.266	-13.266	0.000	0.000	0.000	0.000
56	A	133	ARG	1	0.847	0.918	20.707	14.417	14.417	0.000	0.000	0.000	0.000
57	A	134	LEU	0	0.009	-0.002	23.568	0.398	0.398	0.000	0.000	0.000	0.000
58	A	135	GLN	0	-0.018	-0.020	25.424	0.490	0.490	0.000	0.000	0.000	0.000
59	A	136	TYR	0	-0.049	-0.030	26.676	0.466	0.466	0.000	0.000	0.000	0.000
60	A	137	VAL	0	-0.045	-0.019	25.282	0.225	0.225	0.000	0.000	0.000	0.000
61	A	138	PHE	0	-0.019	-0.022	24.273	0.163	0.163	0.000	0.000	0.000	0.000
62	A	139	GLY	0	0.086	0.069	29.397	0.275	0.275	0.000	0.000	0.000	0.000
63	A	140	TYR	0	0.005	0.012	28.807	0.211	0.211	0.000	0.000	0.000	0.000
64	A	141	LYS	1	0.959	0.987	28.548	9.198	9.198	0.000	0.000	0.000	0.000
65	A	142	LEU	0	-0.024	-0.006	23.025	0.132	0.132	0.000	0.000	0.000	0.000
66	A	143	VAL	0	-0.012	-0.015	27.387	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	144	GLU	-1	-0.852	-0.928	27.863	-11.542	-11.542	0.000	0.000	0.000	0.000
68	A	145	LEU	0	-0.033	-0.014	29.365	0.240	0.240	0.000	0.000	0.000	0.000
69	A	146	GLU	-1	-0.882	-0.931	32.017	-8.747	-8.747	0.000	0.000	0.000	0.000
70	A	147	PRO	0	-0.012	-0.004	31.401	-0.398	-0.398	0.000	0.000	0.000	0.000
71	A	148	LYS	1	0.890	0.942	28.072	11.239	11.239	0.000	0.000	0.000	0.000
72	A	149	SER	0	0.057	0.031	29.598	-0.055	-0.055	0.000	0.000	0.000	0.000
73	A	150	ASN	0	-0.095	-0.064	24.356	-0.462	-0.462	0.000	0.000	0.000	0.000
74	A	151	THR	0	0.003	-0.014	25.271	-0.464	-0.464	0.000	0.000	0.000	0.000
75	A	152	TYR	0	-0.018	-0.023	22.704	-0.119	-0.119	0.000	0.000	0.000	0.000
76	A	153	ILE	0	0.016	0.011	27.662	0.007	0.007	0.000	0.000	0.000	0.000
77	A	154	LEU	0	-0.040	-0.013	26.170	-0.313	-0.313	0.000	0.000	0.000	0.000
78	A	155	ILE	0	-0.022	-0.009	30.112	0.325	0.325	0.000	0.000	0.000	0.000
79	A	156	ASN	0	0.050	0.019	32.818	-0.355	-0.355	0.000	0.000	0.000	0.000
80	A	157	THR	0	-0.091	-0.064	33.304	0.105	0.105	0.000	0.000	0.000	0.000
81	A	158	LEU	0	0.012	0.018	34.653	0.057	0.057	0.000	0.000	0.000	0.000
82	A	159	GLU	-1	-0.898	-0.953	37.702	-7.435	-7.435	0.000	0.000	0.000	0.000
83	A	160	PRO	0	-0.046	-0.009	41.264	-0.065	-0.065	0.000	0.000	0.000	0.000
84	A	161	VAL	0	-0.056	-0.030	42.538	0.170	0.170	0.000	0.000	0.000	0.000
85	A	162	GLU	-1	-0.872	-0.947	38.568	-8.417	-8.417	0.000	0.000	0.000	0.000
86	A	163	GLU	-1	-0.809	-0.909	43.470	-7.190	-7.190	0.000	0.000	0.000	0.000
87	A	164	ASP	-1	-0.987	-0.975	39.219	-8.108	-8.108	0.000	0.000	0.000	0.000
88	A	165	ALA	0	0.007	0.001	41.468	0.055	0.055	0.000	0.000	0.000	0.000
89	A	166	GLU	-1	-0.870	-0.942	43.070	-6.760	-6.760	0.000	0.000	0.000	0.000
90	A	167	MET	0	-0.062	-0.045	46.387	0.152	0.152	0.000	0.000	0.000	0.000
91	A	168	ARG	1	0.788	0.913	40.758	7.697	7.697	0.000	0.000	0.000	0.000
92	A	169	GLY	0	0.031	0.006	46.482	-0.082	-0.082	0.000	0.000	0.000	0.000
93	A	170	ASP	-1	-0.938	-0.942	49.568	-6.266	-6.266	0.000	0.000	0.000	0.000
94	A	171	GLN	0	0.010	-0.015	50.814	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	172	GLY	0	0.010	0.025	53.400	0.109	0.109	0.000	0.000	0.000	0.000
96	A	173	THR	0	-0.004	-0.012	56.305	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	174	PRO	0	0.049	0.015	58.116	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	175	THR	0	-0.007	-0.019	59.162	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	176	THR	0	0.039	0.028	57.643	0.029	0.029	0.000	0.000	0.000	0.000
100	A	177	GLY	0	0.053	0.032	56.553	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	178	LEU	0	-0.022	-0.021	57.289	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	179	LEU	0	-0.006	-0.006	60.163	0.029	0.029	0.000	0.000	0.000	0.000
103	A	180	MET	0	0.012	0.012	55.717	0.065	0.065	0.000	0.000	0.000	0.000
104	A	181	ILE	0	-0.005	0.005	56.765	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	182	VAL	0	-0.029	-0.006	58.813	0.035	0.035	0.000	0.000	0.000	0.000
106	A	183	LEU	0	0.002	0.000	60.733	0.043	0.043	0.000	0.000	0.000	0.000
107	A	184	GLY	0	0.057	0.018	58.180	0.008	0.008	0.000	0.000	0.000	0.000
108	A	185	LEU	0	-0.027	-0.015	59.037	0.000	0.000	0.000	0.000	0.000	0.000
109	A	186	ILE	0	-0.034	-0.019	61.030	0.048	0.048	0.000	0.000	0.000	0.000
110	A	187	PHE	0	-0.042	-0.008	57.224	0.018	0.018	0.000	0.000	0.000	0.000
111	A	188	MET	0	0.006	-0.006	55.611	0.015	0.015	0.000	0.000	0.000	0.000
112	A	189	LYS	1	0.808	0.902	59.766	4.879	4.879	0.000	0.000	0.000	0.000
113	A	190	GLY	0	0.002	0.015	62.868	0.073	0.073	0.000	0.000	0.000	0.000
114	A	191	ASN	0	-0.078	-0.048	63.845	0.057	0.057	0.000	0.000	0.000	0.000
115	A	192	THR	0	-0.011	-0.018	65.704	0.109	0.109	0.000	0.000	0.000	0.000
116	A	193	LEU	0	-0.037	-0.005	64.686	-0.052	-0.052	0.000	0.000	0.000	0.000
117	A	194	LYS	1	0.898	0.945	68.368	4.481	4.481	0.000	0.000	0.000	0.000
118	A	195	GLU	-1	-0.804	-0.916	69.632	-4.576	-4.576	0.000	0.000	0.000	0.000
119	A	196	THR	0	0.015	-0.010	70.180	-0.070	-0.070	0.000	0.000	0.000	0.000
120	A	197	GLU	-1	-0.747	-0.860	66.639	-4.853	-4.853	0.000	0.000	0.000	0.000
121	A	198	ALA	0	0.055	0.018	65.297	-0.078	-0.078	0.000	0.000	0.000	0.000
122	A	199	TRP	0	-0.076	-0.062	65.629	-0.073	-0.073	0.000	0.000	0.000	0.000
123	A	200	ASP	-1	-0.889	-0.940	65.905	-4.812	-4.812	0.000	0.000	0.000	0.000
124	A	201	PHE	0	-0.049	-0.036	59.686	-0.104	-0.104	0.000	0.000	0.000	0.000
125	A	202	LEU	0	-0.030	-0.003	61.486	-0.051	-0.051	0.000	0.000	0.000	0.000
126	A	203	ARG	1	0.846	0.910	62.192	4.892	4.892	0.000	0.000	0.000	0.000
127	A	204	ARG	0	0.034	0.059	58.529	-0.149	-0.149	0.000	0.000	0.000	0.000
128	A	219	PRO	1	0.897	0.922	66.909	4.812	4.812	0.000	0.000	0.000	0.000
129	A	220	LYS	1	0.971	1.027	66.790	4.768	4.768	0.000	0.000	0.000	0.000
130	A	221	LYS	1	0.840	0.936	68.383	4.430	4.430	0.000	0.000	0.000	0.000
131	A	222	LEU	0	0.046	0.029	71.733	0.026	0.026	0.000	0.000	0.000	0.000
132	A	223	ILE	0	0.045	0.020	65.952	0.014	0.014	0.000	0.000	0.000	0.000
133	A	224	THR	0	-0.037	-0.030	67.967	-0.038	-0.038	0.000	0.000	0.000	0.000
134	A	225	GLU	-1	-0.877	-0.907	70.019	-4.193	-4.193	0.000	0.000	0.000	0.000
135	A	226	ASP	-1	-0.850	-0.949	70.708	-4.603	-4.603	0.000	0.000	0.000	0.000
136	A	227	PHE	0	0.048	0.015	64.313	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	228	VAL	0	-0.023	0.003	69.969	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	229	ARG	1	0.812	0.892	72.885	4.227	4.227	0.000	0.000	0.000	0.000
139	A	230	GLN	0	-0.042	-0.027	68.361	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	231	ARG	1	0.866	0.938	70.765	4.325	4.325	0.000	0.000	0.000	0.000
141	A	232	TYR	0	-0.047	-0.049	64.256	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	233	LEU	0	-0.004	0.003	66.459	-0.057	-0.057	0.000	0.000	0.000	0.000
143	A	234	GLU	-1	-0.873	-0.930	69.866	-4.345	-4.345	0.000	0.000	0.000	0.000
144	A	235	TYR	0	0.040	0.004	72.485	-0.055	-0.055	0.000	0.000	0.000	0.000
145	A	236	ARG	1	0.809	0.898	73.828	4.418	4.418	0.000	0.000	0.000	0.000
146	A	237	ARG	1	0.846	0.906	77.136	3.921	3.921	0.000	0.000	0.000	0.000
147	A	238	ILE	0	0.028	0.028	79.237	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	239	PRO	0	0.015	-0.010	77.585	-0.033	-0.033	0.000	0.000	0.000	0.000
149	A	240	HIS	0	-0.064	-0.018	76.212	0.076	0.076	0.000	0.000	0.000	0.000
150	A	241	THR	0	0.017	-0.008	81.441	0.037	0.037	0.000	0.000	0.000	0.000
151	A	242	ASP	-1	-0.832	-0.891	81.772	-3.892	-3.892	0.000	0.000	0.000	0.000
152	A	243	PRO	0	-0.025	-0.022	81.826	-0.052	-0.052	0.000	0.000	0.000	0.000
153	A	244	VAL	0	-0.004	-0.003	78.844	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	245	ASP	-1	-0.781	-0.875	74.462	-4.453	-4.453	0.000	0.000	0.000	0.000
155	A	246	TYR	0	-0.052	-0.040	74.831	0.067	0.067	0.000	0.000	0.000	0.000
156	A	247	GLU	-1	-0.826	-0.894	72.665	-4.454	-4.454	0.000	0.000	0.000	0.000
157	A	248	PHE	0	-0.047	-0.027	68.827	0.016	0.016	0.000	0.000	0.000	0.000
158	A	249	GLN	0	0.053	0.023	68.736	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	250	TRP	0	0.033	-0.012	60.258	0.008	0.008	0.000	0.000	0.000	0.000
160	A	251	GLY	0	0.022	0.043	67.571	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	252	PRO	0	-0.012	-0.023	69.045	-0.050	-0.050	0.000	0.000	0.000	0.000
162	A	253	ARG	1	0.858	0.931	66.409	4.725	4.725	0.000	0.000	0.000	0.000
163	A	254	THR	0	0.005	-0.011	64.179	-0.070	-0.070	0.000	0.000	0.000	0.000
164	A	255	ASN	0	-0.032	-0.013	63.420	-0.143	-0.143	0.000	0.000	0.000	0.000
165	A	256	LEU	0	-0.023	-0.001	64.239	-0.034	-0.034	0.000	0.000	0.000	0.000
166	A	257	GLU	-1	-0.796	-0.861	62.026	-5.096	-5.096	0.000	0.000	0.000	0.000
167	A	258	LEU	0	-0.084	-0.039	57.351	-0.143	-0.143	0.000	0.000	0.000	0.000
168	A	259	SER	0	0.046	0.016	57.428	0.043	0.043	0.000	0.000	0.000	0.000
169	A	260	LYS	1	0.910	0.958	58.338	5.104	5.104	0.000	0.000	0.000	0.000
170	A	261	MET	0	0.046	0.033	53.103	-0.124	-0.124	0.000	0.000	0.000	0.000
171	A	262	LYS	1	0.888	0.952	53.758	5.569	5.569	0.000	0.000	0.000	0.000
172	A	263	VAL	0	0.030	0.018	54.053	-0.093	-0.093	0.000	0.000	0.000	0.000
173	A	264	LEU	0	-0.017	0.002	52.633	-0.080	-0.080	0.000	0.000	0.000	0.000
174	A	265	LYS	1	0.955	0.964	48.977	6.406	6.406	0.000	0.000	0.000	0.000
175	A	266	PHE	0	0.024	0.021	49.896	-0.123	-0.123	0.000	0.000	0.000	0.000
176	A	267	VAL	0	-0.021	-0.031	51.306	-0.079	-0.079	0.000	0.000	0.000	0.000
177	A	268	ALA	0	-0.038	-0.010	47.915	-0.038	-0.038	0.000	0.000	0.000	0.000
178	A	269	LYS	1	0.820	0.897	45.275	6.908	6.908	0.000	0.000	0.000	0.000
179	A	270	VAL	0	-0.050	-0.011	47.417	-0.070	-0.070	0.000	0.000	0.000	0.000
180	A	271	HIS	1	0.873	0.931	47.065	6.451	6.451	0.000	0.000	0.000	0.000
181	A	272	ASN	0	-0.014	0.005	41.494	0.136	0.136	0.000	0.000	0.000	0.000
182	A	273	GLN	0	-0.049	-0.010	44.602	0.147	0.147	0.000	0.000	0.000	0.000
183	A	274	ASP	-1	-0.824	-0.881	43.518	-7.475	-7.475	0.000	0.000	0.000	0.000
184	A	275	PRO	0	-0.049	-0.052	46.339	0.128	0.128	0.000	0.000	0.000	0.000
185	A	276	LYS	1	0.928	0.950	45.935	6.992	6.992	0.000	0.000	0.000	0.000
186	A	277	ASP	-1	-0.815	-0.912	46.543	-6.896	-6.896	0.000	0.000	0.000	0.000
187	A	278	TRP	0	-0.031	-0.002	49.306	0.186	0.186	0.000	0.000	0.000	0.000
188	A	279	PRO	0	0.032	0.012	52.038	0.112	0.112	0.000	0.000	0.000	0.000
189	A	280	ALA	0	-0.017	-0.013	54.286	0.078	0.078	0.000	0.000	0.000	0.000
190	A	281	GLN	0	0.043	0.019	55.003	0.133	0.133	0.000	0.000	0.000	0.000
191	A	282	TYR	0	0.011	-0.017	50.381	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	283	CYS	0	-0.028	-0.011	55.188	0.019	0.019	0.000	0.000	0.000	0.000
193	A	284	GLU	-1	-0.742	-0.870	57.684	-5.149	-5.149	0.000	0.000	0.000	0.000
194	A	285	ALA	0	-0.008	-0.012	55.886	0.045	0.045	0.000	0.000	0.000	0.000
195	A	286	LEU	0	-0.020	-0.008	53.122	-0.027	-0.027	0.000	0.000	0.000	0.000
196	A	287	ALA	0	0.021	0.016	57.074	0.028	0.028	0.000	0.000	0.000	0.000
197	A	288	ASP	-1	-0.830	-0.916	59.922	-5.237	-5.237	0.000	0.000	0.000	0.000
198	A	289	GLU	-1	-0.991	-1.007	53.444	-6.043	-6.043	0.000	0.000	0.000	0.000
199	A	290	GLU	-1	-0.945	-0.972	58.213	-5.432	-5.432	0.000	0.000	0.000	0.000
200	A	291	ASN	0	-0.053	-0.024	59.623	0.074	0.074	0.000	0.000	0.000	0.000
201	A	292	ARG	1	0.760	0.873	59.742	5.297	5.297	0.000	0.000	0.000	0.000
202	A	293	ALA	0	-0.047	-0.010	60.003	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	294	ARG	0	0.047	0.033	61.921	-0.114	-0.114	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:78:GLY)