FMO DATABASE

FMODB ID: 856KY

Calculation Name: 4ZD3-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZD3

Chain ID: H

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1965609.208241
FMO2-HF: Nuclear repulsion	1889237.9476
FMO2-HF: Total energy	-76371.260641
FMO2-MP2: Total energy	-76592.144863

3D Structure

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(H:1:GLU)

Summations of interaction energy for fragment #1(H:1: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.
-48.264	-52.089	15.947	-6.614	-5.51	0.064

Interaction energy analysis for fragmet #1(H:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.889 / q_NPA : -0.944

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	H	3	GLN	0	-0.047	-0.036	1.692	-28.246	-32.416	15.950	-6.500	-5.281	0.064
4	H	4	LEU	0	0.022	-0.006	5.511	-5.567	-5.567	0.000	0.000	0.000	0.000
5	H	5	VAL	0	0.005	0.007	7.345	1.127	1.127	0.000	0.000	0.000	0.000
6	H	6	GLN	0	-0.001	-0.027	10.094	-1.188	-1.188	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.010	0.022	13.904	0.279	0.279	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.010	0.004	16.763	0.229	0.229	0.000	0.000	0.000	0.000
9	H	9	ALA	0	-0.042	-0.020	18.392	-0.363	-0.363	0.000	0.000	0.000	0.000
10	H	11	GLU	-1	-0.853	-0.936	21.209	12.257	12.257	0.000	0.000	0.000	0.000
11	H	12	VAL	0	-0.072	-0.044	24.575	-0.197	-0.197	0.000	0.000	0.000	0.000
12	H	13	LYS	1	0.814	0.905	27.486	-10.671	-10.671	0.000	0.000	0.000	0.000
13	H	14	LYS	1	0.868	0.922	31.007	-8.783	-8.783	0.000	0.000	0.000	0.000
14	H	15	PRO	0	-0.039	-0.032	34.138	0.114	0.114	0.000	0.000	0.000	0.000
15	H	16	GLY	0	0.022	0.020	35.662	-0.231	-0.231	0.000	0.000	0.000	0.000
16	H	17	GLU	-1	-0.794	-0.863	32.226	9.768	9.768	0.000	0.000	0.000	0.000
17	H	18	SER	0	-0.014	-0.018	30.785	0.074	0.074	0.000	0.000	0.000	0.000
18	H	19	LEU	0	-0.031	-0.010	24.428	0.068	0.068	0.000	0.000	0.000	0.000
19	H	20	LYS	1	0.869	0.933	22.266	-12.848	-12.848	0.000	0.000	0.000	0.000
20	H	21	ILE	0	0.018	0.039	19.839	0.248	0.248	0.000	0.000	0.000	0.000
21	H	22	SER	0	0.003	-0.023	16.947	0.040	0.040	0.000	0.000	0.000	0.000
22	H	23	CYS	0	-0.020	0.003	13.707	0.284	0.284	0.000	0.000	0.000	0.000
23	H	24	LYS	1	0.893	0.966	9.830	-22.562	-22.562	0.000	0.000	0.000	0.000
24	H	25	GLY	0	0.045	0.021	8.904	1.669	1.669	0.000	0.000	0.000	0.000
25	H	26	SER	0	-0.027	-0.025	4.184	-2.513	-2.348	-0.001	-0.014	-0.151	0.000
26	H	27	GLY	0	0.045	0.023	4.224	2.589	2.625	-0.001	-0.085	0.050	0.000
27	H	28	TYR	0	-0.038	-0.017	4.970	-0.300	-0.156	-0.001	-0.015	-0.128	0.000
28	H	29	SER	0	0.010	-0.004	8.257	-0.966	-0.966	0.000	0.000	0.000	0.000
29	H	30	PHE	0	0.062	0.015	11.562	-0.839	-0.839	0.000	0.000	0.000	0.000
30	H	35	THR	0	-0.032	-0.034	13.307	-0.963	-0.963	0.000	0.000	0.000	0.000
31	H	36	SER	0	0.025	0.042	15.042	-0.687	-0.687	0.000	0.000	0.000	0.000
32	H	37	TYR	0	0.001	0.003	12.167	0.719	0.719	0.000	0.000	0.000	0.000
33	H	38	TRP	0	-0.045	-0.011	15.579	-0.091	-0.091	0.000	0.000	0.000	0.000
34	H	39	ILE	0	-0.024	-0.015	13.758	1.304	1.304	0.000	0.000	0.000	0.000
35	H	40	GLY	0	0.015	0.011	16.857	-1.236	-1.236	0.000	0.000	0.000	0.000
36	H	41	TRP	0	-0.014	-0.015	17.681	1.094	1.094	0.000	0.000	0.000	0.000
37	H	42	VAL	0	0.001	-0.006	19.447	-0.791	-0.791	0.000	0.000	0.000	0.000
38	H	43	ARG	1	0.814	0.875	20.919	-10.869	-10.869	0.000	0.000	0.000	0.000
39	H	44	GLN	0	0.014	0.014	21.342	0.674	0.674	0.000	0.000	0.000	0.000
40	H	45	MET	0	-0.006	0.007	24.031	-0.100	-0.100	0.000	0.000	0.000	0.000
41	H	46	PRO	0	0.029	0.001	26.888	0.178	0.178	0.000	0.000	0.000	0.000
42	H	47	GLY	0	0.009	0.014	26.990	-0.471	-0.471	0.000	0.000	0.000	0.000
43	H	48	LYS	1	0.858	0.931	27.139	-10.749	-10.749	0.000	0.000	0.000	0.000
44	H	49	GLY	0	0.059	0.031	25.579	0.456	0.456	0.000	0.000	0.000	0.000
45	H	50	LEU	0	0.008	0.006	19.860	-0.047	-0.047	0.000	0.000	0.000	0.000
46	H	51	GLU	-1	-0.771	-0.858	23.929	10.864	10.864	0.000	0.000	0.000	0.000
47	H	52	TRP	0	0.028	0.013	22.159	0.143	0.143	0.000	0.000	0.000	0.000
48	H	53	MET	0	-0.026	-0.001	23.772	-0.420	-0.420	0.000	0.000	0.000	0.000
49	H	54	GLY	0	0.041	0.004	23.734	-0.632	-0.632	0.000	0.000	0.000	0.000
50	H	55	ILE	0	-0.087	-0.021	19.318	0.751	0.751	0.000	0.000	0.000	0.000
51	H	56	ILE	0	0.004	0.016	19.752	-0.677	-0.677	0.000	0.000	0.000	0.000
52	H	57	TYR	0	0.011	-0.005	19.142	0.909	0.909	0.000	0.000	0.000	0.000
53	H	58	PRO	0	-0.014	-0.020	16.407	-0.678	-0.678	0.000	0.000	0.000	0.000
54	H	59	GLY	0	0.010	0.021	19.559	-0.196	-0.196	0.000	0.000	0.000	0.000
55	H	62	ASP	-1	-0.887	-0.940	21.260	11.620	11.620	0.000	0.000	0.000	0.000
56	H	63	SER	0	-0.041	-0.017	23.319	-0.263	-0.263	0.000	0.000	0.000	0.000
57	H	64	ASP	-1	-0.750	-0.816	24.473	10.843	10.843	0.000	0.000	0.000	0.000
58	H	65	THR	0	-0.028	-0.038	24.426	0.775	0.775	0.000	0.000	0.000	0.000
59	H	66	ARG	1	0.762	0.846	25.598	-11.525	-11.525	0.000	0.000	0.000	0.000
60	H	67	TYR	0	0.047	0.025	26.100	0.578	0.578	0.000	0.000	0.000	0.000
61	H	68	SER	0	-0.021	0.003	27.347	-0.408	-0.408	0.000	0.000	0.000	0.000
62	H	69	PRO	0	0.028	-0.008	29.070	-0.122	-0.122	0.000	0.000	0.000	0.000
63	H	70	SER	0	0.003	0.004	31.665	-0.267	-0.267	0.000	0.000	0.000	0.000
64	H	71	PHE	0	0.007	-0.007	28.459	-0.099	-0.099	0.000	0.000	0.000	0.000
65	H	72	GLN	0	0.015	0.017	31.063	0.251	0.251	0.000	0.000	0.000	0.000
66	H	74	GLY	0	0.000	0.004	32.123	-0.307	-0.307	0.000	0.000	0.000	0.000
67	H	75	GLN	0	-0.077	-0.043	32.206	-0.243	-0.243	0.000	0.000	0.000	0.000
68	H	76	VAL	0	-0.045	-0.017	26.491	0.153	0.153	0.000	0.000	0.000	0.000
69	H	77	THR	0	-0.056	-0.025	26.944	-0.347	-0.347	0.000	0.000	0.000	0.000
70	H	78	ILE	0	0.035	0.017	21.814	0.383	0.383	0.000	0.000	0.000	0.000
71	H	79	SER	0	0.000	-0.002	22.429	-0.434	-0.434	0.000	0.000	0.000	0.000
72	H	80	ALA	0	0.003	-0.014	18.820	0.722	0.722	0.000	0.000	0.000	0.000
73	H	81	ASP	-1	-0.814	-0.876	18.814	13.295	13.295	0.000	0.000	0.000	0.000
74	H	82	LYS	1	0.891	0.932	17.131	-12.261	-12.261	0.000	0.000	0.000	0.000
75	H	83	SER	0	-0.079	-0.048	16.895	0.713	0.713	0.000	0.000	0.000	0.000
76	H	84	ILE	0	0.029	0.018	15.866	0.506	0.506	0.000	0.000	0.000	0.000
77	H	85	SER	0	-0.051	-0.018	12.229	1.418	1.418	0.000	0.000	0.000	0.000
78	H	86	THR	0	-0.010	-0.004	12.797	1.822	1.822	0.000	0.000	0.000	0.000
79	H	87	ALA	0	0.016	0.012	15.220	-1.125	-1.125	0.000	0.000	0.000	0.000
80	H	88	TYR	0	-0.016	-0.034	17.346	0.550	0.550	0.000	0.000	0.000	0.000
81	H	89	LEU	0	0.003	0.017	20.017	-0.309	-0.309	0.000	0.000	0.000	0.000
82	H	90	GLN	0	0.007	-0.002	22.553	0.373	0.373	0.000	0.000	0.000	0.000
83	H	91	TRP	0	0.057	0.019	24.000	-0.159	-0.159	0.000	0.000	0.000	0.000
84	H	92	SER	0	0.027	0.009	29.365	0.082	0.082	0.000	0.000	0.000	0.000
85	H	93	SER	0	-0.031	-0.017	32.438	-0.213	-0.213	0.000	0.000	0.000	0.000
86	H	94	LEU	0	-0.011	0.013	28.399	0.033	0.033	0.000	0.000	0.000	0.000
87	H	95	LYS	1	0.880	0.922	32.504	-10.084	-10.084	0.000	0.000	0.000	0.000
88	H	96	ALA	0	0.058	0.020	32.724	0.269	0.269	0.000	0.000	0.000	0.000
89	H	97	SER	0	-0.020	-0.019	32.657	0.123	0.123	0.000	0.000	0.000	0.000
90	H	98	ASP	-1	-0.803	-0.878	29.076	10.287	10.287	0.000	0.000	0.000	0.000
91	H	99	THR	0	-0.012	0.011	27.790	0.537	0.537	0.000	0.000	0.000	0.000
92	H	100	ALA	0	-0.039	-0.021	25.308	-0.222	-0.222	0.000	0.000	0.000	0.000
93	H	101	MET	0	0.011	0.036	19.082	0.308	0.308	0.000	0.000	0.000	0.000
94	H	102	TYR	0	-0.028	-0.050	20.430	-0.557	-0.557	0.000	0.000	0.000	0.000
95	H	103	TYR	0	0.022	-0.004	15.571	0.763	0.763	0.000	0.000	0.000	0.000
96	H	105	ALA	0	0.023	0.002	13.375	1.484	1.484	0.000	0.000	0.000	0.000
97	H	106	ARG	1	0.887	0.940	10.015	-27.275	-27.275	0.000	0.000	0.000	0.000
98	H	107	PRO	0	-0.034	-0.003	13.332	0.799	0.799	0.000	0.000	0.000	0.000
99	H	108	HIS	0	-0.053	-0.031	12.273	-0.070	-0.070	0.000	0.000	0.000	0.000
100	H	109	TYR	0	-0.028	-0.010	13.360	0.607	0.607	0.000	0.000	0.000	0.000
101	H	110	TYR	0	-0.009	-0.010	14.999	-0.049	-0.049	0.000	0.000	0.000	0.000
102	H	111	ASP	-1	-0.818	-0.917	16.294	14.211	14.211	0.000	0.000	0.000	0.000
103	H	112	SER	0	-0.046	-0.025	18.654	-1.090	-1.090	0.000	0.000	0.000	0.000
104	H	112	LEU	0	-0.031	-0.037	19.164	0.528	0.528	0.000	0.000	0.000	0.000
105	H	113	ASP	-1	-0.859	-0.898	17.852	14.980	14.980	0.000	0.000	0.000	0.000
106	H	114	ALA	0	0.012	-0.008	18.448	0.319	0.319	0.000	0.000	0.000	0.000
107	H	115	PHE	0	-0.032	-0.030	14.855	0.457	0.457	0.000	0.000	0.000	0.000
108	H	116	ASP	-1	-0.744	-0.833	10.972	26.181	26.181	0.000	0.000	0.000	0.000
109	H	117	ILE	0	-0.021	0.002	6.683	1.995	1.995	0.000	0.000	0.000	0.000
110	H	118	TRP	0	-0.033	-0.046	9.681	-3.971	-3.971	0.000	0.000	0.000	0.000
111	H	119	GLY	0	0.031	0.020	9.733	3.028	3.028	0.000	0.000	0.000	0.000
112	H	120	GLN	0	-0.030	-0.015	10.417	0.580	0.580	0.000	0.000	0.000	0.000
113	H	121	GLY	0	-0.004	0.001	11.995	-1.367	-1.367	0.000	0.000	0.000	0.000
114	H	122	THR	0	-0.067	-0.040	15.677	0.447	0.447	0.000	0.000	0.000	0.000
115	H	123	MET	0	-0.011	-0.003	18.585	-0.485	-0.485	0.000	0.000	0.000	0.000
116	H	124	VAL	0	0.025	0.016	21.773	-0.003	-0.003	0.000	0.000	0.000	0.000
117	H	125	THR	0	-0.029	-0.019	24.857	-0.261	-0.261	0.000	0.000	0.000	0.000
118	H	126	VAL	0	0.013	0.011	28.252	-0.112	-0.112	0.000	0.000	0.000	0.000
119	H	127	SER	0	0.011	-0.002	31.544	-0.322	-0.322	0.000	0.000	0.000	0.000
120	H	128	SER	0	0.025	0.003	34.810	0.087	0.087	0.000	0.000	0.000	0.000
121	H	129	ALA	0	0.005	0.019	36.210	-0.168	-0.168	0.000	0.000	0.000	0.000
122	H	130	SER	0	0.014	-0.005	36.420	0.230	0.230	0.000	0.000	0.000	0.000
123	H	131	THR	0	-0.022	-0.004	33.590	-0.048	-0.048	0.000	0.000	0.000	0.000
124	H	132	LYS	1	0.843	0.924	35.729	-8.179	-8.179	0.000	0.000	0.000	0.000
125	H	133	GLY	0	0.061	0.041	36.067	0.246	0.246	0.000	0.000	0.000	0.000
126	H	134	PRO	0	-0.070	-0.020	35.381	-0.234	-0.234	0.000	0.000	0.000	0.000
127	H	135	SER	0	0.008	0.004	38.170	-0.087	-0.087	0.000	0.000	0.000	0.000
128	H	136	VAL	0	-0.003	-0.006	38.799	0.105	0.105	0.000	0.000	0.000	0.000
129	H	137	PHE	0	0.012	-0.004	41.475	-0.203	-0.203	0.000	0.000	0.000	0.000
130	H	138	PRO	0	-0.015	-0.003	43.113	0.168	0.168	0.000	0.000	0.000	0.000
131	H	139	LEU	0	-0.026	-0.010	41.632	-0.150	-0.150	0.000	0.000	0.000	0.000
132	H	140	ALA	0	0.050	0.026	45.281	0.087	0.087	0.000	0.000	0.000	0.000
133	H	141	PRO	0	-0.017	-0.004	47.552	-0.175	-0.175	0.000	0.000	0.000	0.000
134	H	150	THR	0	-0.018	-0.021	44.034	-0.015	-0.015	0.000	0.000	0.000	0.000
135	H	151	ALA	0	0.009	0.013	46.962	-0.002	-0.002	0.000	0.000	0.000	0.000
136	H	152	ALA	0	-0.008	-0.007	42.772	0.173	0.173	0.000	0.000	0.000	0.000
137	H	153	LEU	0	-0.012	0.000	42.088	-0.210	-0.210	0.000	0.000	0.000	0.000
138	H	154	GLY	0	0.039	0.005	40.497	0.247	0.247	0.000	0.000	0.000	0.000
139	H	155	CYS	0	-0.063	-0.001	37.366	-0.086	-0.086	0.000	0.000	0.000	0.000
140	H	156	LEU	0	0.033	0.039	38.736	0.249	0.249	0.000	0.000	0.000	0.000
141	H	157	VAL	0	-0.034	-0.022	35.315	-0.131	-0.131	0.000	0.000	0.000	0.000
142	H	158	LYS	1	0.900	0.908	37.233	-7.323	-7.323	0.000	0.000	0.000	0.000
143	H	159	ASP	-1	-0.817	-0.873	39.354	7.586	7.586	0.000	0.000	0.000	0.000
144	H	160	TYR	0	-0.027	-0.031	31.486	-0.235	-0.235	0.000	0.000	0.000	0.000
145	H	161	PHE	0	0.047	0.020	32.315	0.124	0.124	0.000	0.000	0.000	0.000
146	H	162	PRO	0	0.023	0.022	29.243	-0.220	-0.220	0.000	0.000	0.000	0.000
147	H	163	GLU	-1	-0.748	-0.862	27.529	10.798	10.798	0.000	0.000	0.000	0.000
148	H	164	PRO	0	-0.026	-0.008	24.605	0.139	0.139	0.000	0.000	0.000	0.000
149	H	165	VAL	0	-0.023	-0.021	27.638	-0.182	-0.182	0.000	0.000	0.000	0.000
150	H	166	THR	0	-0.072	-0.041	26.279	0.496	0.496	0.000	0.000	0.000	0.000
151	H	167	VAL	0	0.001	-0.017	29.410	-0.341	-0.341	0.000	0.000	0.000	0.000
152	H	168	SER	0	-0.017	0.007	30.965	0.269	0.269	0.000	0.000	0.000	0.000
153	H	169	TRP	0	0.074	0.025	32.804	-0.380	-0.380	0.000	0.000	0.000	0.000
154	H	170	ASN	0	0.024	0.033	35.416	0.065	0.065	0.000	0.000	0.000	0.000
155	H	171	SER	0	-0.003	-0.014	34.750	-0.032	-0.032	0.000	0.000	0.000	0.000
156	H	172	GLY	0	0.001	0.006	32.004	0.261	0.261	0.000	0.000	0.000	0.000
157	H	173	ALA	0	-0.030	-0.011	32.617	0.163	0.163	0.000	0.000	0.000	0.000
158	H	174	LEU	0	-0.049	-0.016	35.070	-0.173	-0.173	0.000	0.000	0.000	0.000
159	H	175	THR	0	0.031	0.003	30.440	0.048	0.048	0.000	0.000	0.000	0.000
160	H	176	SER	0	0.019	0.005	33.223	0.118	0.118	0.000	0.000	0.000	0.000
161	H	177	GLY	0	0.038	0.011	35.155	-0.215	-0.215	0.000	0.000	0.000	0.000
162	H	178	VAL	0	-0.046	-0.011	33.060	-0.146	-0.146	0.000	0.000	0.000	0.000
163	H	179	HIS	0	-0.002	0.007	32.928	0.470	0.470	0.000	0.000	0.000	0.000
164	H	180	THR	0	-0.017	-0.013	30.646	-0.442	-0.442	0.000	0.000	0.000	0.000
165	H	181	PHE	0	0.003	0.009	30.902	0.350	0.350	0.000	0.000	0.000	0.000
166	H	182	PRO	0	0.014	-0.006	29.074	0.075	0.075	0.000	0.000	0.000	0.000
167	H	183	ALA	0	-0.012	0.008	30.455	-0.388	-0.388	0.000	0.000	0.000	0.000
168	H	184	VAL	0	-0.016	-0.010	32.347	0.109	0.109	0.000	0.000	0.000	0.000
169	H	185	LEU	0	-0.029	-0.014	33.373	-0.110	-0.110	0.000	0.000	0.000	0.000
170	H	186	GLN	0	-0.023	-0.017	35.687	-0.319	-0.319	0.000	0.000	0.000	0.000
171	H	187	SER	0	0.031	0.004	39.258	0.122	0.122	0.000	0.000	0.000	0.000
172	H	188	SER	0	-0.006	-0.001	41.485	-0.014	-0.014	0.000	0.000	0.000	0.000
173	H	189	GLY	0	0.022	0.015	38.015	-0.015	-0.015	0.000	0.000	0.000	0.000
174	H	190	LEU	0	-0.053	-0.020	36.715	0.255	0.255	0.000	0.000	0.000	0.000
175	H	191	TYR	0	0.032	0.011	30.170	-0.102	-0.102	0.000	0.000	0.000	0.000
176	H	192	SER	0	-0.004	-0.013	35.545	-0.315	-0.315	0.000	0.000	0.000	0.000
177	H	193	LEU	0	0.032	0.035	31.651	0.121	0.121	0.000	0.000	0.000	0.000
178	H	194	SER	0	-0.002	-0.016	35.364	-0.417	-0.417	0.000	0.000	0.000	0.000
179	H	195	SER	0	-0.011	-0.002	34.018	0.224	0.224	0.000	0.000	0.000	0.000
180	H	196	VAL	0	0.017	0.004	36.143	-0.299	-0.299	0.000	0.000	0.000	0.000
181	H	197	VAL	0	0.046	0.034	37.117	0.131	0.131	0.000	0.000	0.000	0.000
182	H	208	THR	0	0.003	-0.012	45.886	-0.073	-0.073	0.000	0.000	0.000	0.000
183	H	209	TYR	0	-0.008	-0.017	41.513	-0.081	-0.081	0.000	0.000	0.000	0.000
184	H	210	ILE	0	0.032	0.035	39.490	0.061	0.061	0.000	0.000	0.000	0.000
185	H	212	ASN	0	0.004	-0.014	34.672	-0.158	-0.158	0.000	0.000	0.000	0.000
186	H	213	VAL	0	0.018	0.010	34.036	0.369	0.369	0.000	0.000	0.000	0.000
187	H	214	ASN	0	-0.013	-0.001	29.919	0.113	0.113	0.000	0.000	0.000	0.000
188	H	215	HIS	0	0.015	-0.010	30.851	0.143	0.143	0.000	0.000	0.000	0.000
189	H	216	LYS	1	0.950	0.965	25.344	-12.040	-12.040	0.000	0.000	0.000	0.000
190	H	217	PRO	0	0.027	0.024	28.397	-0.158	-0.158	0.000	0.000	0.000	0.000
191	H	218	SER	0	0.035	0.017	30.526	-0.199	-0.199	0.000	0.000	0.000	0.000
192	H	219	ASN	0	-0.014	-0.005	32.560	-0.224	-0.224	0.000	0.000	0.000	0.000
193	H	220	THR	0	0.044	0.027	33.654	-0.289	-0.289	0.000	0.000	0.000	0.000
194	H	221	LYS	1	0.837	0.909	32.989	-9.070	-9.070	0.000	0.000	0.000	0.000
195	H	222	VAL	0	-0.023	-0.011	36.132	-0.249	-0.249	0.000	0.000	0.000	0.000
196	H	223	ASP	-1	-0.810	-0.887	37.337	8.813	8.813	0.000	0.000	0.000	0.000
197	H	224	LYS	1	0.858	0.910	39.637	-7.409	-7.409	0.000	0.000	0.000	0.000

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