FMO DATABASE

FMODB ID: 49GRN

Calculation Name: 1H3P-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1H3P

Chain ID: H

ChEMBL ID:

UniProt ID: Q52L64

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	OptH
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	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2210931.828582
FMO2-HF: Nuclear repulsion	2128135.040377
FMO2-HF: Total energy	-82796.788205
FMO2-MP2: Total energy	-83035.703627

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.
-9.956	-3.3	2.382	-4.085	-4.954	0.038

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 : -0.960 / q_NPA : -0.999

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	-0.040	-0.023	2.328	-23.291	-16.874	2.385	-4.018	-4.784	0.038
4	H	4	LEU	0	-0.016	-0.010	4.869	-5.843	-5.811	-0.001	-0.011	-0.020	0.000
5	H	5	VAL	0	0.022	0.020	7.698	-1.090	-1.090	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.786	-0.895	10.055	22.292	22.292	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.063	-0.043	13.790	-0.282	-0.282	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.029	0.008	16.562	-0.476	-0.476	0.000	0.000	0.000	0.000
9	H	9	GLY	0	-0.012	0.000	19.493	-0.714	-0.714	0.000	0.000	0.000	0.000
10	H	10	GLY	0	0.026	0.005	21.229	-0.016	-0.016	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.087	-0.040	23.879	-0.153	-0.153	0.000	0.000	0.000	0.000
12	H	12	VAL	0	-0.001	0.012	27.643	-0.066	-0.066	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.944	0.968	29.757	-8.931	-8.931	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.084	0.021	33.151	0.100	0.100	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.077	-0.023	34.737	-0.159	-0.159	0.000	0.000	0.000	0.000
16	H	16	GLY	0	-0.017	-0.002	32.747	-0.087	-0.087	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.027	-0.026	30.194	0.015	0.015	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.027	-0.003	23.585	-0.015	-0.015	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.877	0.941	22.511	-13.169	-13.169	0.000	0.000	0.000	0.000
20	H	20	LEU	0	-0.008	0.009	19.225	0.359	0.359	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.032	-0.024	16.818	0.038	0.038	0.000	0.000	0.000	0.000
22	H	22	CYS	0	0.009	0.033	12.285	-0.068	-0.068	0.000	0.000	0.000	0.000
23	H	23	ALA	0	-0.002	0.016	10.746	-0.941	-0.941	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.025	0.016	9.373	2.725	2.725	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.049	-0.025	5.454	0.735	0.735	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.098	0.038	4.404	4.144	4.265	-0.001	-0.046	-0.075	0.000
27	H	27	PHE	0	0.009	0.003	5.118	-1.474	-1.388	-0.001	-0.010	-0.075	0.000
28	H	28	THR	0	0.016	0.012	8.159	-0.098	-0.098	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.039	0.027	11.562	-1.939	-1.939	0.000	0.000	0.000	0.000
30	H	30	SER	0	0.002	-0.009	12.958	-0.879	-0.879	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.056	-0.034	14.536	-1.313	-1.313	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.065	-0.032	12.099	-0.004	-0.004	0.000	0.000	0.000	0.000
33	H	33	ALA	0	-0.001	0.019	15.709	-0.108	-0.108	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.033	-0.006	12.250	1.037	1.037	0.000	0.000	0.000	0.000
35	H	35	SER	0	0.065	0.012	16.380	-1.467	-1.467	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.048	-0.019	16.497	1.315	1.315	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.018	-0.006	17.888	-1.000	-1.000	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.795	0.883	19.054	-10.999	-10.999	0.000	0.000	0.000	0.000
39	H	39	GLN	0	-0.003	-0.003	20.244	0.096	0.096	0.000	0.000	0.000	0.000
40	H	40	SER	0	0.027	0.032	22.369	0.138	0.138	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.053	0.009	25.102	0.301	0.301	0.000	0.000	0.000	0.000
42	H	42	GLU	-1	-0.972	-0.984	26.824	9.720	9.720	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.867	0.926	22.179	-13.237	-13.237	0.000	0.000	0.000	0.000
44	H	44	ARG	1	0.963	1.008	24.591	-10.539	-10.539	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.006	-0.006	19.354	0.191	0.191	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.853	-0.922	22.930	10.673	10.673	0.000	0.000	0.000	0.000
47	H	47	TRP	0	0.011	0.012	20.819	0.195	0.195	0.000	0.000	0.000	0.000
48	H	48	VAL	0	0.007	-0.035	21.966	-0.534	-0.534	0.000	0.000	0.000	0.000
49	H	49	ALA	0	0.016	-0.007	22.406	-0.537	-0.537	0.000	0.000	0.000	0.000
50	H	50	GLU	-1	-0.908	-0.942	20.076	15.282	15.282	0.000	0.000	0.000	0.000
51	H	51	VAL	0	-0.011	0.013	20.155	-0.716	-0.716	0.000	0.000	0.000	0.000
52	H	52	SER	0	0.049	0.003	20.555	0.798	0.798	0.000	0.000	0.000	0.000
53	H	52	SER	0	0.010	0.012	18.875	0.043	0.043	0.000	0.000	0.000	0.000
54	H	53	ASP	-1	-0.818	-0.904	19.815	12.906	12.906	0.000	0.000	0.000	0.000
55	H	54	GLY	0	-0.054	-0.049	22.532	-0.246	-0.246	0.000	0.000	0.000	0.000
56	H	55	SER	0	-0.111	-0.043	23.879	-0.487	-0.487	0.000	0.000	0.000	0.000
57	H	56	TYR	0	0.023	0.008	25.833	-0.660	-0.660	0.000	0.000	0.000	0.000
58	H	57	ALA	0	-0.005	0.007	25.248	0.624	0.624	0.000	0.000	0.000	0.000
59	H	58	TYR	0	-0.014	-0.005	24.975	-0.472	-0.472	0.000	0.000	0.000	0.000
60	H	59	TYR	0	0.030	0.025	25.838	0.695	0.695	0.000	0.000	0.000	0.000
61	H	60	PRO	0	0.001	0.018	26.707	-0.363	-0.363	0.000	0.000	0.000	0.000
62	H	61	ASP	-1	-0.866	-0.949	29.560	9.273	9.273	0.000	0.000	0.000	0.000
63	H	62	THR	0	-0.040	-0.019	31.517	-0.031	-0.031	0.000	0.000	0.000	0.000
64	H	63	LEU	0	-0.065	-0.008	26.621	-0.121	-0.121	0.000	0.000	0.000	0.000
65	H	64	THR	0	-0.007	0.005	30.447	0.221	0.221	0.000	0.000	0.000	0.000
66	H	65	GLY	0	0.018	0.008	31.615	-0.355	-0.355	0.000	0.000	0.000	0.000
67	H	66	ARG	1	0.774	0.873	31.056	-9.896	-9.896	0.000	0.000	0.000	0.000
68	H	67	PHE	0	0.012	0.002	25.453	0.261	0.261	0.000	0.000	0.000	0.000
69	H	68	THR	0	0.023	0.009	26.553	-0.290	-0.290	0.000	0.000	0.000	0.000
70	H	69	ILE	0	-0.043	-0.009	19.939	0.373	0.373	0.000	0.000	0.000	0.000
71	H	70	SER	0	0.005	0.004	22.011	-0.309	-0.309	0.000	0.000	0.000	0.000
72	H	71	ARG	1	0.827	0.912	16.371	-16.444	-16.444	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.841	-0.922	18.683	14.344	14.344	0.000	0.000	0.000	0.000
74	H	73	ASN	0	0.016	-0.017	17.755	1.733	1.733	0.000	0.000	0.000	0.000
75	H	74	ALA	0	-0.025	0.016	17.501	0.549	0.549	0.000	0.000	0.000	0.000
76	H	75	LYS	1	0.883	0.934	17.452	-14.628	-14.628	0.000	0.000	0.000	0.000
77	H	76	ASN	0	0.002	0.007	12.744	0.269	0.269	0.000	0.000	0.000	0.000
78	H	77	THR	0	0.025	0.017	13.188	1.290	1.290	0.000	0.000	0.000	0.000
79	H	78	LEU	0	-0.023	-0.020	15.209	-1.220	-1.220	0.000	0.000	0.000	0.000
80	H	79	TYR	0	-0.055	-0.059	16.911	0.053	0.053	0.000	0.000	0.000	0.000
81	H	80	LEU	0	0.017	0.009	19.881	-0.271	-0.271	0.000	0.000	0.000	0.000
82	H	81	GLU	-1	-0.884	-0.943	22.188	11.816	11.816	0.000	0.000	0.000	0.000
83	H	82	MET	0	-0.029	0.007	23.686	-0.203	-0.203	0.000	0.000	0.000	0.000
84	H	82	THR	0	0.036	0.004	27.681	-0.182	-0.182	0.000	0.000	0.000	0.000
85	H	82	SER	0	-0.037	-0.034	31.411	0.016	0.016	0.000	0.000	0.000	0.000
86	H	82	LEU	0	-0.023	-0.002	27.611	-0.095	-0.095	0.000	0.000	0.000	0.000
87	H	83	ARG	1	1.007	1.005	31.677	-9.204	-9.204	0.000	0.000	0.000	0.000
88	H	84	SER	0	0.056	0.024	31.605	0.342	0.342	0.000	0.000	0.000	0.000
89	H	85	GLU	-1	-0.903	-0.966	31.156	9.332	9.332	0.000	0.000	0.000	0.000
90	H	86	ASP	-1	-0.776	-0.842	28.232	10.541	10.541	0.000	0.000	0.000	0.000
91	H	87	THR	0	-0.023	-0.009	26.853	0.541	0.541	0.000	0.000	0.000	0.000
92	H	88	ALA	0	0.008	-0.023	23.682	-0.194	-0.194	0.000	0.000	0.000	0.000
93	H	89	MET	0	-0.044	0.015	17.583	0.139	0.139	0.000	0.000	0.000	0.000
94	H	90	TYR	0	-0.033	-0.043	19.168	-0.285	-0.285	0.000	0.000	0.000	0.000
95	H	91	TYR	0	0.017	-0.010	14.134	0.584	0.584	0.000	0.000	0.000	0.000
96	H	93	ALA	0	-0.001	-0.015	12.448	1.642	1.642	0.000	0.000	0.000	0.000
97	H	94	SER	0	-0.001	-0.008	10.980	-1.650	-1.650	0.000	0.000	0.000	0.000
98	H	96	PHE	0	0.009	-0.028	13.010	0.320	0.320	0.000	0.000	0.000	0.000
99	H	97	ASN	0	-0.066	-0.027	13.482	-1.562	-1.562	0.000	0.000	0.000	0.000
100	H	98	TRP	0	0.040	-0.005	12.592	1.364	1.364	0.000	0.000	0.000	0.000
101	H	99	ASP	-1	-0.812	-0.884	11.367	21.019	21.019	0.000	0.000	0.000	0.000
102	H	100	VAL	0	-0.031	-0.017	7.545	2.227	2.227	0.000	0.000	0.000	0.000
103	H	101	ALA	0	-0.017	0.029	9.451	0.583	0.583	0.000	0.000	0.000	0.000
104	H	102	TYR	0	0.015	-0.005	5.767	1.959	1.959	0.000	0.000	0.000	0.000
105	H	103	TRP	0	-0.006	-0.015	9.129	-2.421	-2.421	0.000	0.000	0.000	0.000
106	H	104	GLY	0	0.070	0.049	9.290	2.231	2.231	0.000	0.000	0.000	0.000
107	H	105	GLN	0	-0.051	-0.041	10.359	-2.015	-2.015	0.000	0.000	0.000	0.000
108	H	106	GLY	0	-0.026	-0.001	11.897	-1.822	-1.822	0.000	0.000	0.000	0.000
109	H	107	THR	0	-0.037	-0.013	14.834	0.029	0.029	0.000	0.000	0.000	0.000
110	H	108	LEU	0	0.002	-0.018	17.333	-0.668	-0.668	0.000	0.000	0.000	0.000
111	H	109	VAL	0	-0.006	0.016	20.794	-0.092	-0.092	0.000	0.000	0.000	0.000
112	H	110	THR	0	-0.030	-0.022	23.860	-0.352	-0.352	0.000	0.000	0.000	0.000
113	H	111	VAL	0	0.001	0.020	27.198	-0.141	-0.141	0.000	0.000	0.000	0.000
114	H	112	SER	0	0.033	0.012	30.226	-0.355	-0.355	0.000	0.000	0.000	0.000
115	H	113	ALA	0	0.003	-0.011	33.059	0.064	0.064	0.000	0.000	0.000	0.000
116	H	114	ALA	0	-0.008	0.011	33.780	-0.131	-0.131	0.000	0.000	0.000	0.000
117	H	115	LYS	1	0.947	0.968	33.821	-8.711	-8.711	0.000	0.000	0.000	0.000
118	H	116	THR	0	0.026	0.002	28.814	-0.013	-0.013	0.000	0.000	0.000	0.000
119	H	117	THR	0	-0.066	-0.025	31.355	-0.264	-0.264	0.000	0.000	0.000	0.000
120	H	118	PRO	0	0.005	0.002	29.564	0.196	0.196	0.000	0.000	0.000	0.000
121	H	119	PRO	0	0.020	0.014	27.538	-0.299	-0.299	0.000	0.000	0.000	0.000
122	H	120	SER	0	-0.035	0.000	30.803	-0.156	-0.156	0.000	0.000	0.000	0.000
123	H	121	VAL	0	-0.008	-0.012	29.091	0.020	0.020	0.000	0.000	0.000	0.000
124	H	122	TYR	0	-0.033	-0.021	32.164	-0.224	-0.224	0.000	0.000	0.000	0.000
125	H	123	PRO	0	0.032	0.008	33.436	0.218	0.218	0.000	0.000	0.000	0.000
126	H	124	LEU	0	-0.071	0.019	33.184	-0.279	-0.279	0.000	0.000	0.000	0.000
127	H	125	ALA	0	0.036	0.013	35.343	0.127	0.127	0.000	0.000	0.000	0.000
128	H	126	PRO	0	0.003	-0.022	37.424	-0.118	-0.118	0.000	0.000	0.000	0.000
129	H	127	GLY	0	0.052	0.034	39.709	0.023	0.023	0.000	0.000	0.000	0.000
130	H	128	SER	0	-0.040	-0.028	43.126	-0.149	-0.149	0.000	0.000	0.000	0.000
131	H	129	LEU	0	0.051	0.039	46.214	0.037	0.037	0.000	0.000	0.000	0.000
132	H	130	ALA	0	0.008	0.015	46.213	0.152	0.152	0.000	0.000	0.000	0.000
133	H	131	GLN	0	-0.033	-0.017	45.513	-0.160	-0.160	0.000	0.000	0.000	0.000
134	H	132	THR	0	0.023	0.008	42.263	0.173	0.173	0.000	0.000	0.000	0.000
135	H	133	ASN	0	-0.020	-0.011	39.821	-0.073	-0.073	0.000	0.000	0.000	0.000
136	H	134	SER	0	0.029	0.028	37.635	0.102	0.102	0.000	0.000	0.000	0.000
137	H	135	MET	0	0.000	0.009	31.017	0.167	0.167	0.000	0.000	0.000	0.000
138	H	136	VAL	0	-0.026	0.008	34.167	-0.236	-0.236	0.000	0.000	0.000	0.000
139	H	137	THR	0	0.027	0.009	32.010	0.245	0.245	0.000	0.000	0.000	0.000
140	H	138	LEU	0	-0.080	-0.029	31.224	-0.301	-0.301	0.000	0.000	0.000	0.000
141	H	139	GLY	0	0.091	-0.007	31.121	0.201	0.201	0.000	0.000	0.000	0.000
142	H	140	CYS	0	-0.017	-0.011	25.778	0.308	0.308	0.000	0.000	0.000	0.000
143	H	141	LEU	0	-0.020	0.007	30.470	0.180	0.180	0.000	0.000	0.000	0.000
144	H	142	VAL	0	0.021	0.033	27.541	-0.087	-0.087	0.000	0.000	0.000	0.000
145	H	143	LYS	1	0.982	0.959	30.802	-8.305	-8.305	0.000	0.000	0.000	0.000
146	H	144	GLY	0	-0.020	-0.014	33.371	0.024	0.024	0.000	0.000	0.000	0.000
147	H	145	TYR	0	0.007	0.011	26.962	-0.103	-0.103	0.000	0.000	0.000	0.000
148	H	146	PHE	0	0.019	0.043	29.762	-0.026	-0.026	0.000	0.000	0.000	0.000
149	H	147	PRO	0	-0.004	-0.016	26.215	-0.075	-0.075	0.000	0.000	0.000	0.000
150	H	148	GLU	-1	-0.788	-0.899	24.475	12.202	12.202	0.000	0.000	0.000	0.000
151	H	149	PRO	0	-0.016	-0.022	20.030	0.137	0.137	0.000	0.000	0.000	0.000
152	H	150	VAL	0	0.030	-0.010	23.068	-0.133	-0.133	0.000	0.000	0.000	0.000
153	H	151	THR	0	-0.040	-0.017	17.968	0.279	0.279	0.000	0.000	0.000	0.000
154	H	152	VAL	0	-0.021	-0.006	20.986	-0.307	-0.307	0.000	0.000	0.000	0.000
155	H	153	THR	0	-0.008	-0.019	18.147	0.446	0.446	0.000	0.000	0.000	0.000
156	H	154	TRP	0	0.013	-0.002	21.382	-0.703	-0.703	0.000	0.000	0.000	0.000
157	H	155	ASN	0	-0.006	-0.014	22.374	0.167	0.167	0.000	0.000	0.000	0.000
158	H	156	SER	0	0.014	-0.010	18.788	0.273	0.273	0.000	0.000	0.000	0.000
159	H	157	GLY	0	-0.009	0.010	18.032	0.904	0.904	0.000	0.000	0.000	0.000
160	H	158	SER	0	-0.035	-0.007	18.926	0.161	0.161	0.000	0.000	0.000	0.000
161	H	159	LEU	0	-0.048	-0.020	20.263	-0.184	-0.184	0.000	0.000	0.000	0.000
162	H	160	SER	0	0.025	0.013	17.827	-0.030	-0.030	0.000	0.000	0.000	0.000
163	H	163	GLY	0	0.029	0.008	24.578	0.079	0.079	0.000	0.000	0.000	0.000
164	H	164	VAL	0	-0.015	-0.004	22.823	-0.476	-0.476	0.000	0.000	0.000	0.000
165	H	165	HIS	0	0.024	0.027	24.451	0.384	0.384	0.000	0.000	0.000	0.000
166	H	166	THR	0	0.001	-0.002	23.101	-0.519	-0.519	0.000	0.000	0.000	0.000
167	H	167	PHE	0	-0.013	-0.003	25.466	0.217	0.217	0.000	0.000	0.000	0.000
168	H	168	PRO	0	0.042	0.010	26.797	0.134	0.134	0.000	0.000	0.000	0.000
169	H	169	ALA	0	0.002	0.015	27.996	-0.380	-0.380	0.000	0.000	0.000	0.000
170	H	170	VAL	0	-0.032	-0.014	29.967	-0.089	-0.089	0.000	0.000	0.000	0.000
171	H	171	LEU	0	-0.027	-0.016	32.669	-0.015	-0.015	0.000	0.000	0.000	0.000
172	H	172	GLN	0	-0.025	-0.027	34.533	-0.368	-0.368	0.000	0.000	0.000	0.000
173	H	173	SER	0	-0.027	-0.009	37.887	-0.052	-0.052	0.000	0.000	0.000	0.000
174	H	174	ASP	-1	-0.920	-0.960	35.541	8.579	8.579	0.000	0.000	0.000	0.000
175	H	175	LEU	0	-0.019	0.004	33.777	0.194	0.194	0.000	0.000	0.000	0.000
176	H	176	TYR	0	0.032	0.021	30.057	-0.162	-0.162	0.000	0.000	0.000	0.000
177	H	177	THR	0	-0.019	-0.024	31.997	-0.151	-0.151	0.000	0.000	0.000	0.000
178	H	178	LEU	0	0.041	0.041	25.754	-0.113	-0.113	0.000	0.000	0.000	0.000
179	H	179	SER	0	0.000	-0.012	30.018	-0.279	-0.279	0.000	0.000	0.000	0.000
180	H	180	SER	0	0.000	0.004	25.674	0.285	0.285	0.000	0.000	0.000	0.000
181	H	181	SER	0	0.023	0.002	28.323	-0.252	-0.252	0.000	0.000	0.000	0.000
182	H	182	VAL	0	0.017	-0.003	26.409	0.403	0.403	0.000	0.000	0.000	0.000
183	H	183	THR	0	-0.053	-0.025	28.286	-0.514	-0.514	0.000	0.000	0.000	0.000
184	H	184	VAL	0	-0.014	0.003	28.260	0.407	0.407	0.000	0.000	0.000	0.000
185	H	185	PRO	0	0.068	0.018	30.309	-0.317	-0.317	0.000	0.000	0.000	0.000
186	H	186	SER	0	-0.013	-0.048	33.464	-0.001	-0.001	0.000	0.000	0.000	0.000
187	H	187	SER	0	-0.020	-0.007	35.371	-0.091	-0.091	0.000	0.000	0.000	0.000
188	H	188	PRO	0	0.059	0.036	31.363	-0.095	-0.095	0.000	0.000	0.000	0.000
189	H	189	ARG	1	0.945	1.038	32.544	-9.049	-9.049	0.000	0.000	0.000	0.000
190	H	190	PRO	0	-0.085	-0.077	34.742	-0.144	-0.144	0.000	0.000	0.000	0.000
191	H	191	SER	0	-0.030	-0.014	35.152	0.045	0.045	0.000	0.000	0.000	0.000
192	H	192	GLU	-1	-0.906	-0.938	30.949	10.126	10.126	0.000	0.000	0.000	0.000
193	H	193	THR	0	-0.014	-0.033	29.942	-0.258	-0.258	0.000	0.000	0.000	0.000
194	H	194	VAL	0	0.025	0.008	28.738	0.311	0.311	0.000	0.000	0.000	0.000
195	H	195	THR	0	-0.043	-0.023	27.230	-0.381	-0.381	0.000	0.000	0.000	0.000
196	H	197	ASN	0	0.052	0.026	22.196	0.236	0.236	0.000	0.000	0.000	0.000
197	H	198	VAL	0	-0.014	0.005	22.945	0.454	0.454	0.000	0.000	0.000	0.000
198	H	199	ALA	0	0.017	0.003	20.903	0.055	0.055	0.000	0.000	0.000	0.000
199	H	200	HIS	0	0.018	0.034	22.898	-0.044	-0.044	0.000	0.000	0.000	0.000
200	H	201	PRO	0	0.056	0.021	19.664	-0.314	-0.314	0.000	0.000	0.000	0.000
201	H	202	ALA	0	0.009	0.023	21.765	-0.168	-0.168	0.000	0.000	0.000	0.000
202	H	203	SER	0	-0.020	-0.031	24.590	-0.379	-0.379	0.000	0.000	0.000	0.000
203	H	204	SER	0	-0.035	-0.018	23.093	-0.076	-0.076	0.000	0.000	0.000	0.000
204	H	205	THR	0	-0.016	-0.013	24.168	-0.211	-0.211	0.000	0.000	0.000	0.000
205	H	206	LYS	1	0.959	0.976	19.766	-15.178	-15.178	0.000	0.000	0.000	0.000
206	H	207	VAL	0	-0.016	-0.013	24.684	-0.488	-0.488	0.000	0.000	0.000	0.000
207	H	208	ASP	-1	-0.813	-0.892	25.287	13.180	13.180	0.000	0.000	0.000	0.000
208	H	209	LYS	1	0.900	0.942	27.942	-10.024	-10.024	0.000	0.000	0.000	0.000
209	H	210	LYS	1	0.965	0.976	30.365	-9.215	-9.215	0.000	0.000	0.000	0.000
210	H	211	ILE	0	-0.039	-0.025	30.886	-0.335	-0.335	0.000	0.000	0.000	0.000
211	H	212	VAL	0	0.025	0.007	33.946	0.016	0.016	0.000	0.000	0.000	0.000
212	H	213	PRO	0	-0.040	-0.013	37.361	-0.008	-0.008	0.000	0.000	0.000	0.000
213	H	214	ARG	1	0.846	0.907	39.958	-7.920	-7.920	0.000	0.000	0.000	0.000
214	H	215	ASP	-1	-0.841	-0.919	41.913	6.991	6.991	0.000	0.000	0.000	0.000
215	H	216	CYS	0	-0.061	-0.014	45.388	-0.019	-0.019	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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