FMO DATABASE

FMODB ID: 3945L

Calculation Name: 5TQA-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TQA

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	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	228
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2446329.719414
FMO2-HF: Nuclear repulsion	2358165.412761
FMO2-HF: Total energy	-88164.306653
FMO2-MP2: Total energy	-88418.018394

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:GLN)

Summations of interaction energy for fragment #1(H:1:GLN)

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.
-2.85	0.057999999999999	0.068	-1.438	-1.538	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.023

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	-0.035	-0.011	3.811	0.928	2.412	-0.024	-0.659	-0.802	0.003
4	H	4	LEU	0	-0.003	-0.009	6.211	0.193	0.193	0.000	0.000	0.000	0.000
5	H	5	VAL	0	0.017	0.017	9.952	0.238	0.238	0.000	0.000	0.000	0.000
6	H	6	GLN	0	-0.001	-0.040	12.344	0.031	0.031	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.011	0.011	15.914	0.046	0.046	0.000	0.000	0.000	0.000
8	H	8	GLY	0	-0.036	-0.018	19.161	-0.004	-0.004	0.000	0.000	0.000	0.000
9	H	9	ALA	0	0.002	-0.001	21.062	0.003	0.003	0.000	0.000	0.000	0.000
10	H	10	GLN	0	-0.011	-0.010	23.739	0.052	0.052	0.000	0.000	0.000	0.000
11	H	11	MET	0	0.051	0.038	26.973	-0.003	-0.003	0.000	0.000	0.000	0.000
12	H	12	LYS	1	0.857	0.932	29.132	0.316	0.316	0.000	0.000	0.000	0.000
13	H	13	ASN	0	0.076	0.042	32.866	0.000	0.000	0.000	0.000	0.000	0.000
14	H	14	PRO	0	-0.009	-0.023	35.986	-0.010	-0.010	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.005	0.007	36.955	0.010	0.010	0.000	0.000	0.000	0.000
16	H	16	ALA	0	-0.046	-0.005	34.519	0.000	0.000	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.010	-0.014	32.171	-0.006	-0.006	0.000	0.000	0.000	0.000
18	H	18	VAL	0	0.004	-0.003	26.273	0.004	0.004	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.978	0.990	24.455	0.395	0.395	0.000	0.000	0.000	0.000
20	H	20	VAL	0	-0.034	-0.001	19.802	0.004	0.004	0.000	0.000	0.000	0.000
21	H	21	SER	0	0.013	0.002	18.915	0.000	0.000	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.070	-0.040	14.182	-0.032	-0.032	0.000	0.000	0.000	0.000
23	H	23	ALA	0	0.037	0.035	13.366	0.030	0.030	0.000	0.000	0.000	0.000
24	H	24	PRO	0	-0.016	-0.010	10.021	-0.139	-0.139	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.013	0.012	7.118	0.118	0.118	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.067	0.015	3.435	-0.933	-0.672	0.018	-0.153	-0.125	0.000
27	H	27	TYR	0	-0.017	-0.014	3.082	-3.582	-2.419	0.074	-0.626	-0.611	-0.006
28	H	28	THR	0	0.026	0.024	5.886	0.374	0.374	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.017	0.005	9.543	0.210	0.210	0.000	0.000	0.000	0.000
30	H	30	THR	0	-0.017	-0.027	11.949	0.071	0.071	0.000	0.000	0.000	0.000
31	H	31	ASP	-1	-0.836	-0.905	11.403	-0.865	-0.865	0.000	0.000	0.000	0.000
32	H	32	PHE	0	-0.024	-0.008	8.756	0.135	0.135	0.000	0.000	0.000	0.000
33	H	33	TYR	0	-0.028	-0.006	13.944	0.016	0.016	0.000	0.000	0.000	0.000
34	H	34	ILE	0	0.010	0.017	13.937	-0.114	-0.114	0.000	0.000	0.000	0.000
35	H	35	HIS	0	0.026	0.033	16.487	0.152	0.152	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.033	0.011	17.744	-0.070	-0.070	0.000	0.000	0.000	0.000
37	H	37	LEU	0	-0.021	0.000	18.047	0.072	0.072	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.859	0.906	21.366	0.330	0.330	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.029	0.011	21.670	0.004	0.004	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.047	0.028	24.416	0.000	0.000	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.023	-0.003	28.032	0.002	0.002	0.000	0.000	0.000	0.000
42	H	42	GLY	0	-0.009	0.013	28.944	0.015	0.015	0.000	0.000	0.000	0.000
43	H	43	GLN	0	0.004	0.007	28.794	0.012	0.012	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.022	0.003	25.501	-0.009	-0.009	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.051	-0.026	19.304	-0.004	-0.004	0.000	0.000	0.000	0.000
46	H	46	GLN	0	0.011	0.012	23.673	0.030	0.030	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.016	-0.023	21.187	0.003	0.003	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.077	-0.039	23.249	0.029	0.029	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.026	-0.008	23.084	0.042	0.042	0.000	0.000	0.000	0.000
50	H	50	TRP	0	0.015	0.027	21.100	-0.053	-0.053	0.000	0.000	0.000	0.000
51	H	51	MET	0	0.024	0.001	18.305	0.071	0.071	0.000	0.000	0.000	0.000
52	H	52	ASN	0	0.045	0.041	19.421	-0.079	-0.079	0.000	0.000	0.000	0.000
53	H	53	PRO	0	0.052	0.040	15.536	0.095	0.095	0.000	0.000	0.000	0.000
54	H	54	GLN	0	0.079	0.053	18.301	0.006	0.006	0.000	0.000	0.000	0.000
55	H	55	THR	0	-0.086	-0.064	19.555	0.054	0.054	0.000	0.000	0.000	0.000
56	H	56	GLY	0	-0.022	-0.019	22.143	0.033	0.033	0.000	0.000	0.000	0.000
57	H	57	ARG	1	0.900	0.969	23.172	0.418	0.418	0.000	0.000	0.000	0.000
58	H	58	THR	0	-0.004	-0.013	23.967	-0.038	-0.038	0.000	0.000	0.000	0.000
59	H	59	ASN	0	0.021	0.009	25.532	0.052	0.052	0.000	0.000	0.000	0.000
60	H	60	THR	0	0.022	0.013	25.962	-0.038	-0.038	0.000	0.000	0.000	0.000
61	H	61	ALA	0	0.006	0.020	27.786	0.019	0.019	0.000	0.000	0.000	0.000
62	H	62	ARG	1	1.003	0.987	29.378	0.230	0.230	0.000	0.000	0.000	0.000
63	H	63	ASN	0	-0.010	-0.013	32.150	0.015	0.015	0.000	0.000	0.000	0.000
64	H	64	PHE	0	-0.012	-0.014	28.319	0.005	0.005	0.000	0.000	0.000	0.000
65	H	65	GLN	0	0.009	0.010	31.628	-0.004	-0.004	0.000	0.000	0.000	0.000
66	H	66	GLY	0	0.050	0.029	33.054	0.000	0.000	0.000	0.000	0.000	0.000
67	H	67	ARG	1	0.766	0.865	32.160	0.281	0.281	0.000	0.000	0.000	0.000
68	H	68	VAL	0	0.064	0.029	26.502	-0.008	-0.008	0.000	0.000	0.000	0.000
69	H	69	THR	0	-0.011	0.014	28.088	0.021	0.021	0.000	0.000	0.000	0.000
70	H	70	MET	0	-0.030	0.008	23.036	-0.031	-0.031	0.000	0.000	0.000	0.000
71	H	71	THR	0	-0.027	-0.011	23.453	0.022	0.022	0.000	0.000	0.000	0.000
72	H	72	ARG	1	0.909	0.913	18.966	0.472	0.472	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.797	-0.823	19.522	-0.461	-0.461	0.000	0.000	0.000	0.000
74	H	74	THR	0	-0.013	-0.026	17.580	-0.071	-0.071	0.000	0.000	0.000	0.000
75	H	75	SER	0	-0.092	-0.083	17.133	-0.041	-0.041	0.000	0.000	0.000	0.000
76	H	76	ILE	0	0.002	0.000	16.603	-0.002	-0.002	0.000	0.000	0.000	0.000
77	H	77	GLY	0	-0.019	0.009	13.963	-0.120	-0.120	0.000	0.000	0.000	0.000
78	H	78	THR	0	-0.051	-0.035	14.152	-0.144	-0.144	0.000	0.000	0.000	0.000
79	H	79	ALA	0	0.003	0.007	16.713	0.109	0.109	0.000	0.000	0.000	0.000
80	H	80	TYR	0	-0.013	-0.028	18.549	-0.009	-0.009	0.000	0.000	0.000	0.000
81	H	81	MET	0	-0.012	0.019	21.786	0.036	0.036	0.000	0.000	0.000	0.000
82	H	82	GLU	-1	-0.917	-0.967	23.800	-0.325	-0.325	0.000	0.000	0.000	0.000
83	H	83	LEU	0	0.011	0.004	27.371	0.008	0.008	0.000	0.000	0.000	0.000
84	H	84	ARG	1	0.848	0.889	29.507	0.308	0.308	0.000	0.000	0.000	0.000
85	H	85	SER	0	0.000	-0.006	33.213	-0.002	-0.002	0.000	0.000	0.000	0.000
86	H	86	LEU	0	-0.031	0.005	30.510	0.000	0.000	0.000	0.000	0.000	0.000
87	H	87	THR	0	0.071	0.030	34.342	0.017	0.017	0.000	0.000	0.000	0.000
88	H	88	SER	0	0.048	0.005	34.137	-0.010	-0.010	0.000	0.000	0.000	0.000
89	H	89	ASP	-1	-0.883	-0.932	33.884	-0.232	-0.232	0.000	0.000	0.000	0.000
90	H	90	ASP	-1	-0.802	-0.864	30.428	-0.313	-0.313	0.000	0.000	0.000	0.000
91	H	91	THR	0	0.004	0.046	29.136	-0.026	-0.026	0.000	0.000	0.000	0.000
92	H	92	ALA	0	0.017	0.002	25.984	0.008	0.008	0.000	0.000	0.000	0.000
93	H	93	ILE	0	-0.001	0.012	20.505	-0.007	-0.007	0.000	0.000	0.000	0.000
94	H	94	TYR	0	-0.055	-0.070	21.608	-0.001	-0.001	0.000	0.000	0.000	0.000
95	H	95	TYR	0	0.014	0.020	16.003	-0.037	-0.037	0.000	0.000	0.000	0.000
96	H	97	THR	0	0.029	0.014	13.059	-0.104	-0.104	0.000	0.000	0.000	0.000
97	H	98	THR	0	0.045	0.018	9.512	-0.036	-0.036	0.000	0.000	0.000	0.000
98	H	99	GLY	0	-0.027	-0.019	12.747	0.099	0.099	0.000	0.000	0.000	0.000
99	H	100	GLY	0	0.051	0.033	14.017	-0.061	-0.061	0.000	0.000	0.000	0.000
100	H	101	TRP	0	0.050	0.017	12.991	-0.065	-0.065	0.000	0.000	0.000	0.000
101	H	102	ILE	0	-0.084	-0.048	15.621	0.106	0.106	0.000	0.000	0.000	0.000
102	H	103	SER	0	-0.005	-0.007	17.831	0.021	0.021	0.000	0.000	0.000	0.000
103	H	104	LEU	0	-0.034	-0.019	20.514	0.002	0.002	0.000	0.000	0.000	0.000
104	H	105	TYR	0	-0.012	0.003	21.605	0.013	0.013	0.000	0.000	0.000	0.000
105	H	106	TYR	0	0.000	-0.014	20.106	-0.025	-0.025	0.000	0.000	0.000	0.000
106	H	107	ASP	-1	-0.802	-0.893	23.759	-0.409	-0.409	0.000	0.000	0.000	0.000
107	H	108	SER	0	-0.006	-0.013	19.291	0.001	0.001	0.000	0.000	0.000	0.000
108	H	109	SER	0	-0.071	-0.039	20.388	-0.047	-0.047	0.000	0.000	0.000	0.000
109	H	110	TYR	0	-0.034	-0.025	21.589	-0.034	-0.034	0.000	0.000	0.000	0.000
110	H	111	TYR	0	0.006	0.002	19.363	0.035	0.035	0.000	0.000	0.000	0.000
111	H	112	PRO	0	-0.045	0.004	19.003	-0.063	-0.063	0.000	0.000	0.000	0.000
112	H	113	ASN	0	-0.014	-0.025	15.235	0.036	0.036	0.000	0.000	0.000	0.000
113	H	114	PHE	0	-0.004	-0.022	13.692	-0.047	-0.047	0.000	0.000	0.000	0.000
114	H	115	ASP	-1	-0.898	-0.936	8.542	-1.026	-1.026	0.000	0.000	0.000	0.000
115	H	116	HIS	0	-0.007	-0.002	4.979	-0.405	-0.405	0.000	0.000	0.000	0.000
116	H	117	TRP	0	0.004	-0.019	9.022	0.287	0.287	0.000	0.000	0.000	0.000
117	H	118	GLY	0	0.026	0.013	10.620	-0.199	-0.199	0.000	0.000	0.000	0.000
118	H	119	GLN	0	-0.001	0.001	12.945	-0.045	-0.045	0.000	0.000	0.000	0.000
119	H	120	GLY	0	0.004	0.020	14.081	0.105	0.105	0.000	0.000	0.000	0.000
120	H	121	THR	0	-0.054	-0.037	17.607	-0.009	-0.009	0.000	0.000	0.000	0.000
121	H	122	LEU	0	-0.022	-0.005	20.594	0.018	0.018	0.000	0.000	0.000	0.000
122	H	123	LEU	0	-0.028	-0.002	23.906	0.013	0.013	0.000	0.000	0.000	0.000
123	H	124	THR	0	0.016	-0.002	26.991	0.013	0.013	0.000	0.000	0.000	0.000
124	H	125	VAL	0	-0.017	-0.012	30.446	0.004	0.004	0.000	0.000	0.000	0.000
125	H	126	SER	0	0.001	-0.012	33.325	0.013	0.013	0.000	0.000	0.000	0.000
126	H	127	GLY	0	0.050	0.026	36.533	-0.002	-0.002	0.000	0.000	0.000	0.000
127	H	128	ALA	0	-0.026	0.001	37.857	0.008	0.008	0.000	0.000	0.000	0.000
128	H	129	SER	0	-0.003	-0.011	38.160	-0.003	-0.003	0.000	0.000	0.000	0.000
129	H	130	THR	0	-0.052	-0.013	33.278	0.000	0.000	0.000	0.000	0.000	0.000
130	H	131	LYS	1	0.969	0.976	35.185	0.156	0.156	0.000	0.000	0.000	0.000
131	H	132	GLY	0	0.052	0.032	33.645	-0.012	-0.012	0.000	0.000	0.000	0.000
132	H	133	PRO	0	-0.024	-0.006	31.221	0.008	0.008	0.000	0.000	0.000	0.000
133	H	134	SER	0	-0.004	0.008	34.456	0.008	0.008	0.000	0.000	0.000	0.000
134	H	135	VAL	0	-0.008	-0.009	32.154	-0.003	-0.003	0.000	0.000	0.000	0.000
135	H	136	PHE	0	-0.022	-0.022	35.177	0.009	0.009	0.000	0.000	0.000	0.000
136	H	137	PRO	0	0.006	0.009	35.400	-0.006	-0.006	0.000	0.000	0.000	0.000
137	H	138	LEU	0	-0.038	-0.015	34.378	0.005	0.005	0.000	0.000	0.000	0.000
138	H	139	ALA	0	0.035	0.004	36.286	0.001	0.001	0.000	0.000	0.000	0.000
139	H	140	PRO	0	0.010	-0.007	36.384	-0.002	-0.002	0.000	0.000	0.000	0.000
140	H	141	SER	0	-0.030	-0.009	37.713	0.006	0.006	0.000	0.000	0.000	0.000
141	H	142	SER	0	0.056	0.013	38.260	-0.004	-0.004	0.000	0.000	0.000	0.000
142	H	143	LYS	1	0.910	0.961	40.018	0.049	0.049	0.000	0.000	0.000	0.000
143	H	144	SER	0	0.017	0.008	37.897	0.002	0.002	0.000	0.000	0.000	0.000
144	H	145	THR	0	-0.028	-0.015	35.246	-0.006	-0.006	0.000	0.000	0.000	0.000
145	H	146	SER	0	0.030	0.010	34.065	0.002	0.002	0.000	0.000	0.000	0.000
146	H	147	GLY	0	0.031	0.055	35.861	0.004	0.004	0.000	0.000	0.000	0.000
147	H	148	GLY	0	0.057	0.029	38.045	-0.004	-0.004	0.000	0.000	0.000	0.000
148	H	149	THR	0	-0.075	-0.078	33.373	0.001	0.001	0.000	0.000	0.000	0.000
149	H	150	ALA	0	-0.005	0.016	35.055	-0.002	-0.002	0.000	0.000	0.000	0.000
150	H	151	ALA	0	0.020	0.009	33.678	-0.003	-0.003	0.000	0.000	0.000	0.000
151	H	152	LEU	0	0.005	0.027	31.479	0.003	0.003	0.000	0.000	0.000	0.000
152	H	153	GLY	0	0.035	-0.003	31.571	-0.007	-0.007	0.000	0.000	0.000	0.000
153	H	154	CYS	0	-0.105	-0.024	27.491	0.000	0.000	0.000	0.000	0.000	0.000
154	H	155	LEU	0	0.025	0.032	32.461	-0.007	-0.007	0.000	0.000	0.000	0.000
155	H	156	VAL	0	-0.008	-0.010	29.857	0.004	0.004	0.000	0.000	0.000	0.000
156	H	157	LYS	1	0.862	0.917	33.195	0.117	0.117	0.000	0.000	0.000	0.000
157	H	158	ASP	-1	-0.803	-0.899	36.279	-0.132	-0.132	0.000	0.000	0.000	0.000
158	H	159	TYR	0	-0.021	-0.014	29.515	0.006	0.006	0.000	0.000	0.000	0.000
159	H	160	PHE	0	0.008	0.014	33.264	-0.003	-0.003	0.000	0.000	0.000	0.000
160	H	161	PRO	0	0.010	-0.002	30.040	0.007	0.007	0.000	0.000	0.000	0.000
161	H	162	GLU	-1	-0.785	-0.875	26.815	-0.259	-0.259	0.000	0.000	0.000	0.000
162	H	163	PRO	0	-0.009	-0.026	23.510	-0.010	-0.010	0.000	0.000	0.000	0.000
163	H	164	VAL	0	-0.010	-0.010	25.977	0.002	0.002	0.000	0.000	0.000	0.000
164	H	165	THR	0	-0.028	-0.012	20.521	-0.020	-0.020	0.000	0.000	0.000	0.000
165	H	166	VAL	0	-0.004	-0.013	23.285	0.018	0.018	0.000	0.000	0.000	0.000
166	H	167	SER	0	-0.009	0.006	21.113	-0.022	-0.022	0.000	0.000	0.000	0.000
167	H	168	TRP	0	0.025	0.003	22.753	0.022	0.022	0.000	0.000	0.000	0.000
168	H	169	ASN	0	-0.016	-0.010	23.488	0.000	0.000	0.000	0.000	0.000	0.000
169	H	170	SER	0	0.000	-0.012	22.567	0.010	0.010	0.000	0.000	0.000	0.000
170	H	171	GLY	0	-0.020	-0.008	19.248	-0.010	-0.010	0.000	0.000	0.000	0.000
171	H	172	ALA	0	-0.018	0.002	19.282	0.005	0.005	0.000	0.000	0.000	0.000
172	H	173	LEU	0	-0.051	-0.019	21.384	0.022	0.022	0.000	0.000	0.000	0.000
173	H	174	THR	0	0.023	-0.002	17.723	-0.014	-0.014	0.000	0.000	0.000	0.000
174	H	175	SER	0	-0.022	-0.011	21.001	-0.018	-0.018	0.000	0.000	0.000	0.000
175	H	176	GLY	0	0.078	0.037	23.110	0.006	0.006	0.000	0.000	0.000	0.000
176	H	177	VAL	0	-0.036	-0.015	23.014	0.002	0.002	0.000	0.000	0.000	0.000
177	H	178	HIS	0	0.020	0.015	24.143	-0.022	-0.022	0.000	0.000	0.000	0.000
178	H	179	THR	0	0.022	-0.002	24.050	0.021	0.021	0.000	0.000	0.000	0.000
179	H	180	PHE	0	-0.035	-0.010	26.031	-0.013	-0.013	0.000	0.000	0.000	0.000
180	H	181	PRO	0	0.012	-0.006	27.421	-0.008	-0.008	0.000	0.000	0.000	0.000
181	H	182	ALA	0	0.003	0.010	28.950	0.016	0.016	0.000	0.000	0.000	0.000
182	H	183	VAL	0	-0.017	-0.002	31.323	-0.001	-0.001	0.000	0.000	0.000	0.000
183	H	184	LEU	0	-0.012	-0.012	34.887	-0.003	-0.003	0.000	0.000	0.000	0.000
184	H	185	GLN	0	-0.056	-0.027	36.409	0.015	0.015	0.000	0.000	0.000	0.000
185	H	186	SER	0	0.037	0.014	39.789	-0.005	-0.005	0.000	0.000	0.000	0.000
186	H	187	SER	0	0.000	-0.006	41.216	0.000	0.000	0.000	0.000	0.000	0.000
187	H	188	GLY	0	0.012	0.014	39.672	0.000	0.000	0.000	0.000	0.000	0.000
188	H	189	LEU	0	-0.060	-0.021	36.860	-0.010	-0.010	0.000	0.000	0.000	0.000
189	H	190	TYR	0	0.021	0.009	32.562	0.004	0.004	0.000	0.000	0.000	0.000
190	H	191	SER	0	0.003	-0.020	34.151	0.009	0.009	0.000	0.000	0.000	0.000
191	H	192	LEU	0	0.008	0.031	27.611	-0.001	-0.001	0.000	0.000	0.000	0.000
192	H	193	SER	0	0.020	-0.002	31.145	0.015	0.015	0.000	0.000	0.000	0.000
193	H	194	SER	0	-0.048	-0.014	26.371	-0.008	-0.008	0.000	0.000	0.000	0.000
194	H	195	VAL	0	0.013	0.004	28.849	0.012	0.012	0.000	0.000	0.000	0.000
195	H	196	VAL	0	0.033	0.014	27.138	-0.008	-0.008	0.000	0.000	0.000	0.000
196	H	197	THR	0	-0.023	-0.013	29.038	0.008	0.008	0.000	0.000	0.000	0.000
197	H	198	VAL	0	-0.019	-0.002	29.552	0.003	0.003	0.000	0.000	0.000	0.000
198	H	199	PRO	0	0.046	0.020	30.909	-0.001	-0.001	0.000	0.000	0.000	0.000
199	H	200	SER	0	0.002	-0.018	33.890	-0.004	-0.004	0.000	0.000	0.000	0.000
200	H	201	SER	0	-0.009	-0.009	36.977	-0.003	-0.003	0.000	0.000	0.000	0.000
201	H	202	SER	0	0.047	0.036	33.800	0.002	0.002	0.000	0.000	0.000	0.000
202	H	203	LEU	0	0.025	0.020	35.361	-0.003	-0.003	0.000	0.000	0.000	0.000
203	H	204	GLY	0	-0.025	0.000	37.262	0.004	0.004	0.000	0.000	0.000	0.000
204	H	205	THR	0	-0.059	-0.033	35.901	0.003	0.003	0.000	0.000	0.000	0.000
205	H	206	GLN	0	0.000	0.005	29.401	0.006	0.006	0.000	0.000	0.000	0.000
206	H	207	THR	0	-0.043	-0.023	31.179	-0.006	-0.006	0.000	0.000	0.000	0.000
207	H	208	TYR	0	0.034	0.010	29.331	0.000	0.000	0.000	0.000	0.000	0.000
208	H	209	ILE	0	0.034	0.016	28.940	-0.001	-0.001	0.000	0.000	0.000	0.000
209	H	211	ASN	0	0.016	-0.026	24.386	0.005	0.005	0.000	0.000	0.000	0.000
210	H	212	VAL	0	0.013	0.010	25.215	-0.022	-0.022	0.000	0.000	0.000	0.000
211	H	213	ASN	0	-0.045	-0.034	22.625	0.009	0.009	0.000	0.000	0.000	0.000
212	H	214	HIS	0	0.074	0.095	25.559	-0.010	-0.010	0.000	0.000	0.000	0.000
213	H	215	LYS	1	0.976	0.971	20.425	0.412	0.412	0.000	0.000	0.000	0.000
214	H	216	PRO	0	-0.006	0.010	26.081	0.004	0.004	0.000	0.000	0.000	0.000
215	H	217	SER	0	-0.016	-0.075	28.770	0.010	0.010	0.000	0.000	0.000	0.000
216	H	218	ASN	0	-0.093	-0.038	28.638	0.003	0.003	0.000	0.000	0.000	0.000
217	H	219	THR	0	0.031	0.026	29.442	0.020	0.020	0.000	0.000	0.000	0.000
218	H	220	LYS	1	0.922	0.951	23.748	0.246	0.246	0.000	0.000	0.000	0.000
219	H	221	VAL	0	0.005	0.004	28.876	0.014	0.014	0.000	0.000	0.000	0.000
220	H	222	ASP	-1	-0.829	-0.879	27.877	-0.156	-0.156	0.000	0.000	0.000	0.000
221	H	223	LYS	1	0.922	0.960	30.490	0.108	0.108	0.000	0.000	0.000	0.000
222	H	224	ARG	1	0.947	0.975	32.103	0.037	0.037	0.000	0.000	0.000	0.000
223	H	225	VAL	0	-0.032	-0.021	32.795	0.000	0.000	0.000	0.000	0.000	0.000
224	H	226	GLU	-1	-0.906	-0.953	35.161	-0.038	-0.038	0.000	0.000	0.000	0.000
225	H	227	PRO	0	-0.012	-0.017	37.947	-0.004	-0.004	0.000	0.000	0.000	0.000
226	H	228	LYS	1	0.990	1.019	40.618	0.042	0.042	0.000	0.000	0.000	0.000
227	H	229	SER	0	-0.002	-0.022	43.895	0.004	0.004	0.000	0.000	0.000	0.000
228	H	230	CYS	0	-0.002	0.010	47.533	-0.002	-0.002	0.000	0.000	0.000	0.000

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