FMO DATABASE

FMODB ID: YZR22

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2204373.204447
FMO2-HF: Nuclear repulsion	2121574.224131
FMO2-HF: Total energy	-82798.980317
FMO2-MP2: Total energy	-83037.574401

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.
-17.524	-17.378	14.049	-7.234	-6.961	0.072

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 : -0.870 / q_NPA : -0.927

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	-0.074	-0.053	1.834	-29.795	-30.021	14.053	-7.097	-6.730	0.072
4	H	4	LEU	0	-0.002	-0.007	5.219	-6.523	-6.496	-0.001	-0.006	-0.020	0.000
5	H	5	VAL	0	0.016	0.006	7.615	0.451	0.451	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.808	-0.891	10.127	22.516	22.516	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.064	-0.041	13.832	-0.185	-0.185	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.043	0.008	16.698	-0.446	-0.446	0.000	0.000	0.000	0.000
9	H	9	GLY	0	0.023	0.022	19.516	-0.749	-0.749	0.000	0.000	0.000	0.000
10	H	10	GLY	0	0.012	-0.007	21.232	0.095	0.095	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.082	-0.027	23.980	-0.164	-0.164	0.000	0.000	0.000	0.000
12	H	12	VAL	0	0.006	0.009	27.706	-0.063	-0.063	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.873	0.935	29.825	-9.200	-9.200	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.031	-0.002	33.403	0.079	0.079	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.039	-0.008	35.045	-0.207	-0.207	0.000	0.000	0.000	0.000
16	H	16	GLY	0	-0.008	0.005	33.169	-0.077	-0.077	0.000	0.000	0.000	0.000
17	H	17	SER	0	0.002	-0.018	30.507	-0.091	-0.091	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.051	-0.022	24.198	-0.037	-0.037	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.828	0.916	22.491	-13.487	-13.487	0.000	0.000	0.000	0.000
20	H	20	LEU	0	0.018	0.024	19.469	0.386	0.386	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.016	-0.020	18.007	-0.258	-0.258	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.025	0.002	12.934	0.004	0.004	0.000	0.000	0.000	0.000
23	H	23	ALA	0	0.013	0.026	11.262	-1.082	-1.082	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.022	0.010	9.864	2.169	2.169	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.014	-0.010	7.162	0.439	0.439	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.061	0.021	4.016	2.772	2.931	-0.001	-0.098	-0.060	0.000
27	H	27	PHE	0	-0.002	-0.002	4.683	-1.156	-1.075	-0.001	-0.014	-0.066	0.000
28	H	28	THR	0	0.009	0.007	7.783	0.037	0.037	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.045	0.023	11.296	-1.589	-1.589	0.000	0.000	0.000	0.000
30	H	30	SER	0	-0.002	-0.006	12.911	-0.767	-0.767	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.054	-0.023	14.484	-1.208	-1.208	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.054	-0.047	11.833	-0.298	-0.298	0.000	0.000	0.000	0.000
33	H	33	ALA	0	-0.018	0.003	16.023	-0.119	-0.119	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.053	-0.018	12.609	1.232	1.232	0.000	0.000	0.000	0.000
35	H	35	SER	0	0.047	-0.026	16.479	-1.315	-1.315	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.033	-0.013	16.866	1.383	1.383	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.014	-0.002	18.226	-0.986	-0.986	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.768	0.872	19.501	-11.094	-11.094	0.000	0.000	0.000	0.000
39	H	39	GLN	0	-0.017	-0.011	20.125	0.409	0.409	0.000	0.000	0.000	0.000
40	H	40	SER	0	0.008	-0.012	22.762	0.242	0.242	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.022	-0.011	25.209	0.315	0.315	0.000	0.000	0.000	0.000
42	H	42	GLU	-1	-0.909	-0.920	26.941	10.282	10.282	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.885	0.939	22.405	-13.258	-13.258	0.000	0.000	0.000	0.000
44	H	44	ARG	1	0.885	0.945	24.394	-10.396	-10.396	0.000	0.000	0.000	0.000
45	H	45	LEU	0	0.008	0.001	19.697	0.156	0.156	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.765	-0.860	23.127	10.476	10.476	0.000	0.000	0.000	0.000
47	H	47	TRP	0	0.013	0.010	20.891	0.103	0.103	0.000	0.000	0.000	0.000
48	H	48	VAL	0	-0.025	-0.022	22.602	-0.578	-0.578	0.000	0.000	0.000	0.000
49	H	49	ALA	0	0.011	-0.006	22.843	-0.517	-0.517	0.000	0.000	0.000	0.000
50	H	50	GLU	-1	-0.877	-0.898	20.134	15.357	15.357	0.000	0.000	0.000	0.000
51	H	51	VAL	0	-0.011	-0.002	20.440	-0.702	-0.702	0.000	0.000	0.000	0.000
52	H	52	SER	0	0.014	-0.021	20.731	0.705	0.705	0.000	0.000	0.000	0.000
53	H	52	SER	0	0.011	0.011	18.793	0.111	0.111	0.000	0.000	0.000	0.000
54	H	53	ASP	-1	-0.771	-0.840	19.863	12.613	12.613	0.000	0.000	0.000	0.000
55	H	54	GLY	0	-0.032	-0.017	22.694	0.015	0.015	0.000	0.000	0.000	0.000
56	H	55	SER	0	-0.101	-0.069	24.111	-0.357	-0.357	0.000	0.000	0.000	0.000
57	H	56	TYR	0	-0.006	0.004	26.262	-0.598	-0.598	0.000	0.000	0.000	0.000
58	H	57	ALA	0	-0.006	-0.006	25.491	0.596	0.596	0.000	0.000	0.000	0.000
59	H	58	TYR	0	-0.018	-0.007	24.654	-0.689	-0.689	0.000	0.000	0.000	0.000
60	H	59	TYR	0	0.052	0.022	25.934	0.649	0.649	0.000	0.000	0.000	0.000
61	H	60	PRO	0	0.018	0.026	26.704	-0.336	-0.336	0.000	0.000	0.000	0.000
62	H	61	ASP	-1	-0.822	-0.891	29.897	9.320	9.320	0.000	0.000	0.000	0.000
63	H	62	THR	0	-0.053	-0.051	32.345	-0.105	-0.105	0.000	0.000	0.000	0.000
64	H	63	LEU	0	-0.061	-0.026	27.966	-0.052	-0.052	0.000	0.000	0.000	0.000
65	H	64	THR	0	-0.004	-0.012	30.933	0.159	0.159	0.000	0.000	0.000	0.000
66	H	65	GLY	0	-0.012	0.004	32.119	-0.299	-0.299	0.000	0.000	0.000	0.000
67	H	66	ARG	1	0.775	0.868	31.516	-9.861	-9.861	0.000	0.000	0.000	0.000
68	H	67	PHE	0	-0.009	-0.011	25.737	0.251	0.251	0.000	0.000	0.000	0.000
69	H	68	THR	0	-0.023	-0.017	27.060	-0.386	-0.386	0.000	0.000	0.000	0.000
70	H	69	ILE	0	-0.033	0.009	20.203	0.351	0.351	0.000	0.000	0.000	0.000
71	H	70	SER	0	-0.004	0.001	22.601	-0.240	-0.240	0.000	0.000	0.000	0.000
72	H	71	ARG	1	0.818	0.891	16.520	-15.909	-15.909	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.825	-0.895	19.461	14.074	14.074	0.000	0.000	0.000	0.000
74	H	73	ASN	0	0.030	0.001	17.617	1.768	1.768	0.000	0.000	0.000	0.000
75	H	74	ALA	0	-0.025	0.004	17.539	0.337	0.337	0.000	0.000	0.000	0.000
76	H	75	LYS	1	0.832	0.886	17.081	-13.820	-13.820	0.000	0.000	0.000	0.000
77	H	76	ASN	0	-0.037	-0.007	12.851	1.404	1.404	0.000	0.000	0.000	0.000
78	H	77	THR	0	0.036	0.014	13.926	1.515	1.515	0.000	0.000	0.000	0.000
79	H	78	LEU	0	0.008	0.008	15.980	-1.105	-1.105	0.000	0.000	0.000	0.000
80	H	79	TYR	0	-0.013	-0.031	17.552	0.531	0.531	0.000	0.000	0.000	0.000
81	H	80	LEU	0	0.014	0.005	20.204	-0.268	-0.268	0.000	0.000	0.000	0.000
82	H	81	GLU	-1	-0.857	-0.909	22.555	11.958	11.958	0.000	0.000	0.000	0.000
83	H	82	MET	0	-0.014	0.002	24.401	-0.049	-0.049	0.000	0.000	0.000	0.000
84	H	82	THR	0	0.052	0.017	27.994	-0.134	-0.134	0.000	0.000	0.000	0.000
85	H	82	SER	0	-0.026	-0.009	31.747	-0.072	-0.072	0.000	0.000	0.000	0.000
86	H	82	LEU	0	-0.038	-0.003	27.997	-0.085	-0.085	0.000	0.000	0.000	0.000
87	H	83	ARG	1	0.897	0.923	32.046	-9.075	-9.075	0.000	0.000	0.000	0.000
88	H	84	SER	0	0.008	0.003	31.876	0.284	0.284	0.000	0.000	0.000	0.000
89	H	85	GLU	-1	-0.785	-0.892	31.248	9.368	9.368	0.000	0.000	0.000	0.000
90	H	86	ASP	-1	-0.754	-0.825	28.249	10.602	10.602	0.000	0.000	0.000	0.000
91	H	87	THR	0	-0.039	-0.015	26.802	0.576	0.576	0.000	0.000	0.000	0.000
92	H	88	ALA	0	0.001	-0.002	23.621	-0.179	-0.179	0.000	0.000	0.000	0.000
93	H	89	MET	0	-0.049	0.003	16.046	-0.206	-0.206	0.000	0.000	0.000	0.000
94	H	90	TYR	0	-0.002	-0.025	19.215	-0.357	-0.357	0.000	0.000	0.000	0.000
95	H	91	TYR	0	-0.001	-0.020	14.363	0.683	0.683	0.000	0.000	0.000	0.000
96	H	93	ALA	0	0.005	-0.010	12.964	1.767	1.767	0.000	0.000	0.000	0.000
97	H	94	SER	0	0.015	-0.001	11.311	-1.620	-1.620	0.000	0.000	0.000	0.000
98	H	96	PHE	0	-0.014	-0.025	13.244	0.503	0.503	0.000	0.000	0.000	0.000
99	H	97	ASN	0	-0.058	-0.025	14.043	-1.445	-1.445	0.000	0.000	0.000	0.000
100	H	98	TRP	0	0.040	0.002	13.302	1.138	1.138	0.000	0.000	0.000	0.000
101	H	99	ASP	-1	-0.841	-0.892	11.710	20.432	20.432	0.000	0.000	0.000	0.000
102	H	100	VAL	0	-0.027	-0.012	7.478	2.219	2.219	0.000	0.000	0.000	0.000
103	H	101	ALA	0	0.001	0.027	9.821	-0.055	-0.055	0.000	0.000	0.000	0.000
104	H	102	TYR	0	0.012	0.004	4.325	-2.496	-2.391	-0.001	-0.019	-0.085	0.000
105	H	103	TRP	0	-0.007	-0.024	9.276	-2.760	-2.760	0.000	0.000	0.000	0.000
106	H	104	GLY	0	0.070	0.046	9.272	2.599	2.599	0.000	0.000	0.000	0.000
107	H	105	GLN	0	-0.061	-0.043	9.380	-1.112	-1.112	0.000	0.000	0.000	0.000
108	H	106	GLY	0	-0.005	-0.001	11.329	-1.861	-1.861	0.000	0.000	0.000	0.000
109	H	107	THR	0	-0.050	-0.030	14.690	-0.233	-0.233	0.000	0.000	0.000	0.000
110	H	108	LEU	0	0.000	-0.010	17.349	-0.596	-0.596	0.000	0.000	0.000	0.000
111	H	109	VAL	0	-0.032	0.000	20.787	-0.151	-0.151	0.000	0.000	0.000	0.000
112	H	110	THR	0	-0.014	-0.015	23.996	-0.285	-0.285	0.000	0.000	0.000	0.000
113	H	111	VAL	0	0.009	0.011	27.334	-0.136	-0.136	0.000	0.000	0.000	0.000
114	H	112	SER	0	0.053	0.021	30.494	-0.404	-0.404	0.000	0.000	0.000	0.000
115	H	113	ALA	0	0.032	0.006	33.297	0.075	0.075	0.000	0.000	0.000	0.000
116	H	114	ALA	0	0.023	0.035	33.713	-0.156	-0.156	0.000	0.000	0.000	0.000
117	H	115	LYS	1	0.880	0.916	33.447	-8.983	-8.983	0.000	0.000	0.000	0.000
118	H	116	THR	0	0.048	0.026	28.458	-0.074	-0.074	0.000	0.000	0.000	0.000
119	H	117	THR	0	-0.075	-0.044	30.732	-0.336	-0.336	0.000	0.000	0.000	0.000
120	H	118	PRO	0	0.065	0.025	29.053	0.258	0.258	0.000	0.000	0.000	0.000
121	H	119	PRO	0	-0.022	0.014	26.829	-0.332	-0.332	0.000	0.000	0.000	0.000
122	H	120	SER	0	-0.003	0.007	30.121	-0.131	-0.131	0.000	0.000	0.000	0.000
123	H	121	VAL	0	0.009	-0.001	28.596	0.085	0.085	0.000	0.000	0.000	0.000
124	H	122	TYR	0	-0.018	-0.011	31.782	-0.200	-0.200	0.000	0.000	0.000	0.000
125	H	123	PRO	0	0.017	0.013	33.177	0.193	0.193	0.000	0.000	0.000	0.000
126	H	124	LEU	0	-0.030	-0.016	33.125	-0.326	-0.326	0.000	0.000	0.000	0.000
127	H	125	ALA	0	0.022	0.005	35.364	0.124	0.124	0.000	0.000	0.000	0.000
128	H	126	PRO	0	0.001	0.001	37.349	-0.179	-0.179	0.000	0.000	0.000	0.000
129	H	127	GLY	0	0.048	0.022	39.482	0.004	0.004	0.000	0.000	0.000	0.000
130	H	128	SER	0	-0.050	-0.034	42.918	-0.158	-0.158	0.000	0.000	0.000	0.000
131	H	129	LEU	0	0.044	0.033	46.014	0.043	0.043	0.000	0.000	0.000	0.000
132	H	130	ALA	0	0.017	0.018	46.014	0.159	0.159	0.000	0.000	0.000	0.000
133	H	131	GLN	0	-0.038	-0.019	44.990	-0.157	-0.157	0.000	0.000	0.000	0.000
134	H	132	THR	0	0.024	0.006	42.286	0.200	0.200	0.000	0.000	0.000	0.000
135	H	133	ASN	0	-0.027	-0.011	39.645	-0.102	-0.102	0.000	0.000	0.000	0.000
136	H	134	SER	0	0.017	0.022	37.668	0.090	0.090	0.000	0.000	0.000	0.000
137	H	135	MET	0	-0.004	0.002	31.321	0.165	0.165	0.000	0.000	0.000	0.000
138	H	136	VAL	0	-0.017	0.001	34.454	-0.273	-0.273	0.000	0.000	0.000	0.000
139	H	137	THR	0	0.026	0.016	31.955	0.384	0.384	0.000	0.000	0.000	0.000
140	H	138	LEU	0	-0.043	-0.007	31.538	-0.317	-0.317	0.000	0.000	0.000	0.000
141	H	139	GLY	0	0.092	0.018	30.475	0.265	0.265	0.000	0.000	0.000	0.000
142	H	140	CYS	0	-0.086	-0.001	25.704	0.158	0.158	0.000	0.000	0.000	0.000
143	H	141	LEU	0	0.032	0.038	30.160	0.189	0.189	0.000	0.000	0.000	0.000
144	H	142	VAL	0	-0.028	-0.016	27.165	-0.027	-0.027	0.000	0.000	0.000	0.000
145	H	143	LYS	1	1.000	0.985	30.419	-8.461	-8.461	0.000	0.000	0.000	0.000
146	H	144	GLY	0	0.021	0.014	32.947	-0.007	-0.007	0.000	0.000	0.000	0.000
147	H	145	TYR	0	-0.014	-0.007	26.386	-0.243	-0.243	0.000	0.000	0.000	0.000
148	H	146	PHE	0	0.066	0.036	29.549	-0.022	-0.022	0.000	0.000	0.000	0.000
149	H	147	PRO	0	0.001	0.004	25.716	-0.089	-0.089	0.000	0.000	0.000	0.000
150	H	148	GLU	-1	-0.783	-0.880	24.243	12.639	12.639	0.000	0.000	0.000	0.000
151	H	149	PRO	0	-0.003	-0.002	19.489	0.004	0.004	0.000	0.000	0.000	0.000
152	H	150	VAL	0	0.000	-0.018	22.491	-0.024	-0.024	0.000	0.000	0.000	0.000
153	H	151	THR	0	-0.019	0.006	17.342	0.293	0.293	0.000	0.000	0.000	0.000
154	H	152	VAL	0	-0.033	-0.036	20.513	-0.417	-0.417	0.000	0.000	0.000	0.000
155	H	153	THR	0	0.019	0.017	17.792	0.550	0.550	0.000	0.000	0.000	0.000
156	H	154	TRP	0	-0.006	-0.010	21.155	-0.926	-0.926	0.000	0.000	0.000	0.000
157	H	155	ASN	0	0.020	-0.007	22.286	0.311	0.311	0.000	0.000	0.000	0.000
158	H	156	SER	0	-0.003	-0.013	18.443	0.226	0.226	0.000	0.000	0.000	0.000
159	H	157	GLY	0	0.021	0.020	17.787	1.035	1.035	0.000	0.000	0.000	0.000
160	H	158	SER	0	-0.045	-0.004	18.693	-0.044	-0.044	0.000	0.000	0.000	0.000
161	H	159	LEU	0	-0.031	-0.019	20.321	-0.303	-0.303	0.000	0.000	0.000	0.000
162	H	160	SER	0	-0.007	-0.035	18.104	0.069	0.069	0.000	0.000	0.000	0.000
163	H	163	GLY	0	0.042	0.036	24.759	0.241	0.241	0.000	0.000	0.000	0.000
164	H	164	VAL	0	-0.015	-0.003	22.647	-0.518	-0.518	0.000	0.000	0.000	0.000
165	H	165	HIS	0	-0.001	0.012	24.355	0.231	0.231	0.000	0.000	0.000	0.000
166	H	166	THR	0	0.004	-0.008	23.107	-0.438	-0.438	0.000	0.000	0.000	0.000
167	H	167	PHE	0	-0.005	0.009	25.270	0.236	0.236	0.000	0.000	0.000	0.000
168	H	168	PRO	0	0.023	-0.005	26.398	0.116	0.116	0.000	0.000	0.000	0.000
169	H	169	ALA	0	0.005	0.020	27.185	-0.402	-0.402	0.000	0.000	0.000	0.000
170	H	170	VAL	0	-0.031	-0.012	29.047	-0.108	-0.108	0.000	0.000	0.000	0.000
171	H	171	LEU	0	-0.013	-0.006	32.215	0.051	0.051	0.000	0.000	0.000	0.000
172	H	172	GLN	0	-0.009	-0.022	33.971	-0.349	-0.349	0.000	0.000	0.000	0.000
173	H	173	SER	0	-0.017	-0.006	37.328	-0.023	-0.023	0.000	0.000	0.000	0.000
174	H	174	ASP	-1	-0.893	-0.956	35.266	8.784	8.784	0.000	0.000	0.000	0.000
175	H	175	LEU	0	-0.058	-0.011	33.537	0.235	0.235	0.000	0.000	0.000	0.000
176	H	176	TYR	0	0.045	0.021	29.100	-0.127	-0.127	0.000	0.000	0.000	0.000
177	H	177	THR	0	-0.086	-0.055	31.681	-0.227	-0.227	0.000	0.000	0.000	0.000
178	H	178	LEU	0	0.071	0.057	25.009	-0.057	-0.057	0.000	0.000	0.000	0.000
179	H	179	SER	0	-0.032	-0.037	29.138	-0.455	-0.455	0.000	0.000	0.000	0.000
180	H	180	SER	0	0.004	0.014	25.283	0.268	0.268	0.000	0.000	0.000	0.000
181	H	181	SER	0	0.024	-0.002	27.863	-0.492	-0.492	0.000	0.000	0.000	0.000
182	H	182	VAL	0	0.003	0.002	26.126	0.448	0.448	0.000	0.000	0.000	0.000
183	H	183	THR	0	-0.009	-0.011	28.203	-0.374	-0.374	0.000	0.000	0.000	0.000
184	H	184	VAL	0	-0.008	0.001	28.329	0.396	0.396	0.000	0.000	0.000	0.000
185	H	185	PRO	0	0.061	0.004	30.429	-0.332	-0.332	0.000	0.000	0.000	0.000
186	H	186	SER	0	-0.027	-0.032	33.618	0.013	0.013	0.000	0.000	0.000	0.000
187	H	187	SER	0	-0.001	0.014	36.088	-0.111	-0.111	0.000	0.000	0.000	0.000
188	H	188	PRO	0	0.062	0.031	31.747	-0.127	-0.127	0.000	0.000	0.000	0.000
189	H	189	ARG	1	0.909	0.989	32.984	-9.061	-9.061	0.000	0.000	0.000	0.000
190	H	190	PRO	0	-0.070	-0.053	34.730	-0.177	-0.177	0.000	0.000	0.000	0.000
191	H	191	SER	0	-0.021	-0.006	36.459	0.041	0.041	0.000	0.000	0.000	0.000
192	H	192	GLU	-1	-0.882	-0.928	30.606	10.447	10.447	0.000	0.000	0.000	0.000
193	H	193	THR	0	-0.013	-0.021	29.897	-0.212	-0.212	0.000	0.000	0.000	0.000
194	H	194	VAL	0	0.027	0.011	28.846	0.327	0.327	0.000	0.000	0.000	0.000
195	H	195	THR	0	-0.034	-0.032	26.104	-0.578	-0.578	0.000	0.000	0.000	0.000
196	H	197	ASN	0	0.000	-0.024	21.808	-0.010	-0.010	0.000	0.000	0.000	0.000
197	H	198	VAL	0	-0.002	0.001	22.636	0.386	0.386	0.000	0.000	0.000	0.000
198	H	199	ALA	0	0.023	0.007	20.113	-0.129	-0.129	0.000	0.000	0.000	0.000
199	H	200	HIS	0	0.032	0.030	22.250	0.001	0.001	0.000	0.000	0.000	0.000
200	H	201	PRO	0	0.052	0.029	19.019	-0.396	-0.396	0.000	0.000	0.000	0.000
201	H	202	ALA	0	0.026	0.018	21.277	-0.182	-0.182	0.000	0.000	0.000	0.000
202	H	203	SER	0	-0.043	-0.051	24.219	-0.512	-0.512	0.000	0.000	0.000	0.000
203	H	204	SER	0	-0.024	-0.008	22.715	-0.082	-0.082	0.000	0.000	0.000	0.000
204	H	205	THR	0	-0.026	-0.002	23.776	-0.094	-0.094	0.000	0.000	0.000	0.000
205	H	206	LYS	1	0.854	0.902	21.038	-13.346	-13.346	0.000	0.000	0.000	0.000
206	H	207	VAL	0	-0.012	-0.005	24.097	-0.439	-0.439	0.000	0.000	0.000	0.000
207	H	208	ASP	-1	-0.789	-0.867	24.636	13.664	13.664	0.000	0.000	0.000	0.000
208	H	209	LYS	1	0.861	0.914	27.327	-10.113	-10.113	0.000	0.000	0.000	0.000
209	H	210	LYS	1	0.973	0.982	30.213	-9.589	-9.589	0.000	0.000	0.000	0.000
210	H	211	ILE	0	-0.011	-0.001	30.851	-0.331	-0.331	0.000	0.000	0.000	0.000
211	H	212	VAL	0	0.042	0.017	33.903	-0.035	-0.035	0.000	0.000	0.000	0.000
212	H	213	PRO	0	-0.041	-0.033	37.273	0.039	0.039	0.000	0.000	0.000	0.000
213	H	214	ARG	1	0.852	0.927	39.817	-7.943	-7.943	0.000	0.000	0.000	0.000
214	H	215	ASP	-1	-0.837	-0.895	41.669	6.956	6.956	0.000	0.000	0.000	0.000
215	H	216	CYS	0	-0.076	-0.041	45.145	-0.015	-0.015	0.000	0.000	0.000	0.000

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