FMO DATABASE

FMODB ID: 94262

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2446880.40838
FMO2-HF: Nuclear repulsion	2358714.608508
FMO2-HF: Total energy	-88165.799872
FMO2-MP2: Total energy	-88419.446759

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.
-3.217	-0.058000000000001	0.922	-1.774	-2.307	-0.011

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 : -0.038 / q_NPA : -0.028

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	-0.004	0.006	3.872	2.610	3.884	-0.015	-0.542	-0.716	0.001
4	H	4	LEU	0	-0.001	0.018	6.424	-0.393	-0.393	0.000	0.000	0.000	0.000
5	H	5	VAL	0	0.009	0.008	10.209	0.292	0.292	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.008	-0.017	12.583	-0.035	-0.035	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.018	0.012	16.183	0.045	0.045	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.000	-0.010	19.527	0.019	0.019	0.000	0.000	0.000	0.000
9	H	9	ALA	0	-0.008	-0.002	21.110	-0.004	-0.004	0.000	0.000	0.000	0.000
10	H	10	GLN	0	-0.020	-0.005	23.810	0.027	0.027	0.000	0.000	0.000	0.000
11	H	11	MET	0	0.033	0.036	27.234	0.006	0.006	0.000	0.000	0.000	0.000
12	H	12	LYS	1	0.834	0.906	29.261	0.190	0.190	0.000	0.000	0.000	0.000
13	H	13	ASN	0	0.057	0.035	33.437	0.003	0.003	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.043	0.002	36.364	-0.009	-0.009	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.027	-0.004	38.037	0.004	0.004	0.000	0.000	0.000	0.000
16	H	16	ALA	0	-0.017	0.002	35.265	-0.004	-0.004	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.004	-0.006	32.355	-0.001	-0.001	0.000	0.000	0.000	0.000
18	H	18	VAL	0	-0.025	-0.013	26.765	0.007	0.007	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.892	0.939	25.114	0.305	0.305	0.000	0.000	0.000	0.000
20	H	20	VAL	0	-0.015	0.008	20.545	0.016	0.016	0.000	0.000	0.000	0.000
21	H	21	SER	0	0.034	0.007	19.270	-0.006	-0.006	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.031	-0.016	14.890	-0.021	-0.021	0.000	0.000	0.000	0.000
23	H	23	ALA	0	0.060	0.044	13.003	0.007	0.007	0.000	0.000	0.000	0.000
24	H	24	PRO	0	-0.012	-0.009	9.972	-0.060	-0.060	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.035	-0.013	7.095	0.107	0.107	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.059	0.012	3.002	-0.378	0.019	0.139	-0.243	-0.293	0.001
27	H	27	TYR	0	-0.010	-0.006	2.619	-6.018	-4.530	0.798	-0.989	-1.298	-0.013
28	H	28	THR	0	0.000	-0.025	5.449	0.601	0.601	0.000	0.000	0.000	0.000
29	H	29	PHE	0	-0.009	-0.005	9.178	0.272	0.272	0.000	0.000	0.000	0.000
30	H	30	THR	0	-0.022	-0.028	11.394	0.151	0.151	0.000	0.000	0.000	0.000
31	H	31	ASP	-1	-0.809	-0.867	11.208	-1.263	-1.263	0.000	0.000	0.000	0.000
32	H	32	PHE	0	-0.004	-0.004	9.593	0.048	0.048	0.000	0.000	0.000	0.000
33	H	33	TYR	0	-0.067	-0.033	13.727	0.031	0.031	0.000	0.000	0.000	0.000
34	H	34	ILE	0	-0.018	0.002	13.158	-0.105	-0.105	0.000	0.000	0.000	0.000
35	H	35	HIS	0	0.015	0.007	16.640	0.138	0.138	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.025	0.004	18.471	-0.030	-0.030	0.000	0.000	0.000	0.000
37	H	37	LEU	0	-0.022	-0.006	19.099	0.044	0.044	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.816	0.881	22.150	0.194	0.194	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.047	0.041	22.012	0.002	0.002	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.041	0.028	25.365	0.000	0.000	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.006	-0.021	28.798	0.006	0.006	0.000	0.000	0.000	0.000
42	H	42	GLY	0	-0.001	0.008	29.601	0.003	0.003	0.000	0.000	0.000	0.000
43	H	43	GLN	0	-0.020	0.009	29.658	0.007	0.007	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.029	0.012	26.998	0.001	0.001	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.032	-0.018	20.587	-0.007	-0.007	0.000	0.000	0.000	0.000
46	H	46	GLN	0	0.028	0.020	24.855	0.009	0.009	0.000	0.000	0.000	0.000
47	H	47	TRP	0	0.002	-0.005	22.332	0.009	0.009	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.049	-0.024	24.459	0.023	0.023	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.039	0.005	24.228	0.023	0.023	0.000	0.000	0.000	0.000
50	H	50	TRP	0	-0.017	0.014	21.221	-0.036	-0.036	0.000	0.000	0.000	0.000
51	H	51	MET	0	0.010	-0.006	18.291	0.064	0.064	0.000	0.000	0.000	0.000
52	H	52	ASN	0	0.069	0.056	19.068	-0.080	-0.080	0.000	0.000	0.000	0.000
53	H	53	PRO	0	0.030	0.018	15.116	0.089	0.089	0.000	0.000	0.000	0.000
54	H	54	GLN	0	0.045	0.032	17.564	0.004	0.004	0.000	0.000	0.000	0.000
55	H	55	THR	0	-0.051	-0.043	18.821	0.066	0.066	0.000	0.000	0.000	0.000
56	H	56	GLY	0	-0.009	-0.011	21.891	0.036	0.036	0.000	0.000	0.000	0.000
57	H	57	ARG	1	0.830	0.921	23.245	0.438	0.438	0.000	0.000	0.000	0.000
58	H	58	THR	0	-0.008	-0.021	23.455	-0.036	-0.036	0.000	0.000	0.000	0.000
59	H	59	ASN	0	0.013	0.015	25.361	0.044	0.044	0.000	0.000	0.000	0.000
60	H	60	THR	0	0.030	0.005	26.125	-0.027	-0.027	0.000	0.000	0.000	0.000
61	H	61	ALA	0	-0.001	0.012	28.534	0.016	0.016	0.000	0.000	0.000	0.000
62	H	62	ARG	1	1.007	0.991	30.296	0.164	0.164	0.000	0.000	0.000	0.000
63	H	63	ASN	0	-0.034	-0.023	32.707	0.002	0.002	0.000	0.000	0.000	0.000
64	H	64	PHE	0	0.003	0.002	29.017	0.006	0.006	0.000	0.000	0.000	0.000
65	H	65	GLN	0	-0.010	0.006	32.568	0.002	0.002	0.000	0.000	0.000	0.000
66	H	66	GLY	0	0.076	0.046	33.610	-0.002	-0.002	0.000	0.000	0.000	0.000
67	H	67	ARG	1	0.752	0.851	33.249	0.182	0.182	0.000	0.000	0.000	0.000
68	H	68	VAL	0	0.073	0.035	27.094	-0.004	-0.004	0.000	0.000	0.000	0.000
69	H	69	THR	0	-0.068	-0.030	27.908	0.016	0.016	0.000	0.000	0.000	0.000
70	H	70	MET	0	-0.014	0.014	22.702	-0.015	-0.015	0.000	0.000	0.000	0.000
71	H	71	THR	0	-0.011	-0.006	22.864	0.017	0.017	0.000	0.000	0.000	0.000
72	H	72	ARG	1	0.862	0.910	18.345	0.529	0.529	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.817	-0.874	19.190	-0.482	-0.482	0.000	0.000	0.000	0.000
74	H	74	THR	0	-0.003	-0.020	16.897	-0.069	-0.069	0.000	0.000	0.000	0.000
75	H	75	SER	0	-0.062	-0.041	16.408	-0.066	-0.066	0.000	0.000	0.000	0.000
76	H	76	ILE	0	0.001	0.000	15.831	-0.007	-0.007	0.000	0.000	0.000	0.000
77	H	77	GLY	0	-0.005	0.014	13.061	-0.081	-0.081	0.000	0.000	0.000	0.000
78	H	78	THR	0	-0.024	-0.015	13.444	-0.119	-0.119	0.000	0.000	0.000	0.000
79	H	79	ALA	0	-0.006	-0.006	16.153	0.092	0.092	0.000	0.000	0.000	0.000
80	H	80	TYR	0	-0.016	-0.029	17.939	0.018	0.018	0.000	0.000	0.000	0.000
81	H	81	MET	0	-0.013	0.009	21.322	0.015	0.015	0.000	0.000	0.000	0.000
82	H	82	GLU	-1	-0.854	-0.911	23.832	-0.253	-0.253	0.000	0.000	0.000	0.000
83	H	83	LEU	0	0.024	0.008	27.527	0.000	0.000	0.000	0.000	0.000	0.000
84	H	84	ARG	1	0.836	0.880	29.914	0.247	0.247	0.000	0.000	0.000	0.000
85	H	85	SER	0	0.010	0.001	33.675	0.000	0.000	0.000	0.000	0.000	0.000
86	H	86	LEU	0	-0.033	-0.001	30.872	0.003	0.003	0.000	0.000	0.000	0.000
87	H	87	THR	0	0.024	-0.002	34.620	0.013	0.013	0.000	0.000	0.000	0.000
88	H	88	SER	0	0.057	-0.001	34.606	-0.005	-0.005	0.000	0.000	0.000	0.000
89	H	89	ASP	-1	-0.877	-0.913	34.138	-0.127	-0.127	0.000	0.000	0.000	0.000
90	H	90	ASP	-1	-0.777	-0.840	30.983	-0.192	-0.192	0.000	0.000	0.000	0.000
91	H	91	THR	0	0.005	0.020	29.700	-0.014	-0.014	0.000	0.000	0.000	0.000
92	H	92	ALA	0	0.003	-0.006	26.563	0.009	0.009	0.000	0.000	0.000	0.000
93	H	93	ILE	0	0.003	0.015	20.792	-0.008	-0.008	0.000	0.000	0.000	0.000
94	H	94	TYR	0	-0.018	-0.035	22.163	-0.004	-0.004	0.000	0.000	0.000	0.000
95	H	95	TYR	0	0.001	-0.019	16.902	-0.006	-0.006	0.000	0.000	0.000	0.000
96	H	97	THR	0	0.023	0.005	14.046	-0.019	-0.019	0.000	0.000	0.000	0.000
97	H	98	THR	0	0.037	0.023	10.269	-0.063	-0.063	0.000	0.000	0.000	0.000
98	H	99	GLY	0	0.010	0.000	13.630	0.154	0.154	0.000	0.000	0.000	0.000
99	H	100	GLY	0	0.035	0.010	14.504	-0.110	-0.110	0.000	0.000	0.000	0.000
100	H	101	TRP	0	0.026	0.013	12.945	0.027	0.027	0.000	0.000	0.000	0.000
101	H	102	ILE	0	-0.061	-0.015	15.320	0.154	0.154	0.000	0.000	0.000	0.000
102	H	103	SER	0	0.002	0.002	17.606	-0.013	-0.013	0.000	0.000	0.000	0.000
103	H	104	LEU	0	-0.021	-0.014	20.390	0.015	0.015	0.000	0.000	0.000	0.000
104	H	105	TYR	0	-0.019	-0.005	21.009	0.043	0.043	0.000	0.000	0.000	0.000
105	H	106	TYR	0	0.019	0.011	19.842	-0.020	-0.020	0.000	0.000	0.000	0.000
106	H	107	ASP	-1	-0.713	-0.803	23.459	-0.452	-0.452	0.000	0.000	0.000	0.000
107	H	108	SER	0	0.025	-0.012	18.914	0.035	0.035	0.000	0.000	0.000	0.000
108	H	109	SER	0	-0.063	-0.052	20.766	-0.016	-0.016	0.000	0.000	0.000	0.000
109	H	110	TYR	0	-0.051	-0.048	22.035	-0.008	-0.008	0.000	0.000	0.000	0.000
110	H	111	TYR	0	0.005	0.013	19.413	0.032	0.032	0.000	0.000	0.000	0.000
111	H	112	PRO	0	-0.026	-0.005	19.451	-0.050	-0.050	0.000	0.000	0.000	0.000
112	H	113	ASN	0	-0.007	-0.012	15.151	0.063	0.063	0.000	0.000	0.000	0.000
113	H	114	PHE	0	-0.015	-0.012	14.647	-0.086	-0.086	0.000	0.000	0.000	0.000
114	H	115	ASP	-1	-0.896	-0.947	9.575	-0.582	-0.582	0.000	0.000	0.000	0.000
115	H	116	HIS	0	0.013	0.007	5.399	0.203	0.203	0.000	0.000	0.000	0.000
116	H	117	TRP	0	-0.003	-0.025	10.139	-0.054	-0.054	0.000	0.000	0.000	0.000
117	H	118	GLY	0	0.015	0.013	10.890	-0.056	-0.056	0.000	0.000	0.000	0.000
118	H	119	GLN	0	-0.031	-0.017	13.001	0.028	0.028	0.000	0.000	0.000	0.000
119	H	120	GLY	0	0.014	0.022	14.317	0.068	0.068	0.000	0.000	0.000	0.000
120	H	121	THR	0	-0.082	-0.053	17.824	-0.019	-0.019	0.000	0.000	0.000	0.000
121	H	122	LEU	0	-0.012	0.005	20.907	0.006	0.006	0.000	0.000	0.000	0.000
122	H	123	LEU	0	-0.025	-0.006	24.084	-0.004	-0.004	0.000	0.000	0.000	0.000
123	H	124	THR	0	0.017	0.000	27.253	0.013	0.013	0.000	0.000	0.000	0.000
124	H	125	VAL	0	-0.018	-0.011	30.821	-0.004	-0.004	0.000	0.000	0.000	0.000
125	H	126	SER	0	0.008	-0.007	33.902	0.009	0.009	0.000	0.000	0.000	0.000
126	H	127	GLY	0	0.033	0.009	37.206	-0.004	-0.004	0.000	0.000	0.000	0.000
127	H	128	ALA	0	-0.026	0.004	38.450	0.004	0.004	0.000	0.000	0.000	0.000
128	H	129	SER	0	-0.004	-0.013	38.201	-0.004	-0.004	0.000	0.000	0.000	0.000
129	H	130	THR	0	-0.036	-0.028	33.071	0.005	0.005	0.000	0.000	0.000	0.000
130	H	131	LYS	1	0.941	0.959	35.027	0.071	0.071	0.000	0.000	0.000	0.000
131	H	132	GLY	0	0.058	0.038	33.610	-0.003	-0.003	0.000	0.000	0.000	0.000
132	H	133	PRO	0	-0.035	-0.007	31.210	0.004	0.004	0.000	0.000	0.000	0.000
133	H	134	SER	0	0.013	0.021	34.530	0.003	0.003	0.000	0.000	0.000	0.000
134	H	135	VAL	0	-0.003	-0.010	32.345	0.001	0.001	0.000	0.000	0.000	0.000
135	H	136	PHE	0	-0.007	-0.008	35.410	0.002	0.002	0.000	0.000	0.000	0.000
136	H	137	PRO	0	0.037	0.027	35.519	0.000	0.000	0.000	0.000	0.000	0.000
137	H	138	LEU	0	-0.049	-0.019	34.609	-0.001	-0.001	0.000	0.000	0.000	0.000
138	H	139	ALA	0	0.025	0.001	36.375	0.004	0.004	0.000	0.000	0.000	0.000
139	H	140	PRO	0	0.002	-0.002	36.478	0.000	0.000	0.000	0.000	0.000	0.000
140	H	141	SER	0	-0.015	0.002	37.872	-0.002	-0.002	0.000	0.000	0.000	0.000
141	H	142	SER	0	0.045	0.011	38.352	0.001	0.001	0.000	0.000	0.000	0.000
142	H	143	LYS	1	0.906	0.956	40.129	-0.021	-0.021	0.000	0.000	0.000	0.000
143	H	144	SER	0	0.004	0.008	38.285	-0.003	-0.003	0.000	0.000	0.000	0.000
144	H	145	THR	0	-0.003	-0.011	35.105	-0.002	-0.002	0.000	0.000	0.000	0.000
145	H	146	SER	0	0.034	0.016	33.852	-0.001	-0.001	0.000	0.000	0.000	0.000
146	H	147	GLY	0	0.013	0.021	36.163	0.005	0.005	0.000	0.000	0.000	0.000
147	H	148	GLY	0	0.013	0.014	37.809	-0.003	-0.003	0.000	0.000	0.000	0.000
148	H	149	THR	0	-0.049	-0.038	32.797	0.003	0.003	0.000	0.000	0.000	0.000
149	H	150	ALA	0	0.004	0.017	35.067	-0.005	-0.005	0.000	0.000	0.000	0.000
150	H	151	ALA	0	0.016	0.015	33.652	0.004	0.004	0.000	0.000	0.000	0.000
151	H	152	LEU	0	-0.002	0.015	31.203	-0.004	-0.004	0.000	0.000	0.000	0.000
152	H	153	GLY	0	0.049	-0.003	31.738	0.002	0.002	0.000	0.000	0.000	0.000
153	H	154	CYS	0	-0.077	-0.006	27.536	0.002	0.002	0.000	0.000	0.000	0.000
154	H	155	LEU	0	0.015	0.035	32.352	-0.002	-0.002	0.000	0.000	0.000	0.000
155	H	156	VAL	0	-0.003	-0.014	30.197	-0.002	-0.002	0.000	0.000	0.000	0.000
156	H	157	LYS	1	0.833	0.876	33.573	0.032	0.032	0.000	0.000	0.000	0.000
157	H	158	ASP	-1	-0.808	-0.887	36.520	-0.043	-0.043	0.000	0.000	0.000	0.000
158	H	159	TYR	0	-0.009	-0.019	29.879	0.001	0.001	0.000	0.000	0.000	0.000
159	H	160	PHE	0	0.027	0.007	33.860	0.000	0.000	0.000	0.000	0.000	0.000
160	H	161	PRO	0	0.008	0.013	30.334	0.000	0.000	0.000	0.000	0.000	0.000
161	H	162	GLU	-1	-0.752	-0.865	27.260	-0.077	-0.077	0.000	0.000	0.000	0.000
162	H	163	PRO	0	-0.042	-0.023	23.836	-0.012	-0.012	0.000	0.000	0.000	0.000
163	H	164	VAL	0	-0.032	-0.017	26.546	-0.007	-0.007	0.000	0.000	0.000	0.000
164	H	165	THR	0	-0.057	-0.028	21.100	-0.005	-0.005	0.000	0.000	0.000	0.000
165	H	166	VAL	0	0.020	-0.009	23.315	0.000	0.000	0.000	0.000	0.000	0.000
166	H	167	SER	0	-0.016	0.013	21.104	0.001	0.001	0.000	0.000	0.000	0.000
167	H	168	TRP	0	0.026	0.001	22.906	-0.004	-0.004	0.000	0.000	0.000	0.000
168	H	169	ASN	0	-0.004	-0.017	23.422	0.001	0.001	0.000	0.000	0.000	0.000
169	H	170	SER	0	-0.019	-0.018	23.264	0.011	0.011	0.000	0.000	0.000	0.000
170	H	171	GLY	0	0.006	0.009	19.426	-0.008	-0.008	0.000	0.000	0.000	0.000
171	H	172	ALA	0	-0.034	-0.009	19.521	0.021	0.021	0.000	0.000	0.000	0.000
172	H	173	LEU	0	-0.049	-0.015	21.678	0.014	0.014	0.000	0.000	0.000	0.000
173	H	174	THR	0	0.021	-0.001	18.117	-0.013	-0.013	0.000	0.000	0.000	0.000
174	H	175	SER	0	0.030	0.008	21.327	-0.006	-0.006	0.000	0.000	0.000	0.000
175	H	176	GLY	0	0.046	0.019	23.041	-0.009	-0.009	0.000	0.000	0.000	0.000
176	H	177	VAL	0	-0.047	-0.006	23.275	-0.012	-0.012	0.000	0.000	0.000	0.000
177	H	178	HIS	0	0.015	0.014	24.381	0.007	0.007	0.000	0.000	0.000	0.000
178	H	179	THR	0	0.003	-0.005	24.632	-0.003	-0.003	0.000	0.000	0.000	0.000
179	H	180	PHE	0	-0.015	0.007	26.429	-0.001	-0.001	0.000	0.000	0.000	0.000
180	H	181	PRO	0	0.025	-0.004	27.773	-0.007	-0.007	0.000	0.000	0.000	0.000
181	H	182	ALA	0	-0.012	0.005	29.263	0.005	0.005	0.000	0.000	0.000	0.000
182	H	183	VAL	0	-0.007	-0.001	31.749	-0.001	-0.001	0.000	0.000	0.000	0.000
183	H	184	LEU	0	-0.015	-0.010	35.094	-0.002	-0.002	0.000	0.000	0.000	0.000
184	H	185	GLN	0	-0.044	-0.031	36.501	0.008	0.008	0.000	0.000	0.000	0.000
185	H	186	SER	0	0.031	0.008	40.008	-0.004	-0.004	0.000	0.000	0.000	0.000
186	H	187	SER	0	-0.002	0.000	41.375	-0.001	-0.001	0.000	0.000	0.000	0.000
187	H	188	GLY	0	0.013	0.012	40.205	-0.002	-0.002	0.000	0.000	0.000	0.000
188	H	189	LEU	0	-0.067	-0.023	37.284	-0.006	-0.006	0.000	0.000	0.000	0.000
189	H	190	TYR	0	0.040	0.025	32.196	0.002	0.002	0.000	0.000	0.000	0.000
190	H	191	SER	0	-0.010	-0.016	34.369	0.003	0.003	0.000	0.000	0.000	0.000
191	H	192	LEU	0	0.018	0.032	27.934	0.001	0.001	0.000	0.000	0.000	0.000
192	H	193	SER	0	-0.004	-0.021	31.309	0.003	0.003	0.000	0.000	0.000	0.000
193	H	194	SER	0	-0.026	0.001	26.585	0.002	0.002	0.000	0.000	0.000	0.000
194	H	195	VAL	0	0.008	-0.009	28.792	-0.001	-0.001	0.000	0.000	0.000	0.000
195	H	196	VAL	0	0.029	0.009	27.011	0.004	0.004	0.000	0.000	0.000	0.000
196	H	197	THR	0	-0.030	-0.003	29.190	-0.004	-0.004	0.000	0.000	0.000	0.000
197	H	198	VAL	0	0.010	0.003	29.577	0.009	0.009	0.000	0.000	0.000	0.000
198	H	199	PRO	0	0.056	0.021	30.960	-0.005	-0.005	0.000	0.000	0.000	0.000
199	H	200	SER	0	0.036	-0.008	33.957	-0.003	-0.003	0.000	0.000	0.000	0.000
200	H	201	SER	0	-0.023	-0.010	37.094	-0.003	-0.003	0.000	0.000	0.000	0.000
201	H	202	SER	0	0.003	0.005	33.960	0.003	0.003	0.000	0.000	0.000	0.000
202	H	203	LEU	0	-0.011	0.001	35.512	-0.002	-0.002	0.000	0.000	0.000	0.000
203	H	204	GLY	0	-0.020	0.000	37.359	0.000	0.000	0.000	0.000	0.000	0.000
204	H	205	THR	0	-0.007	-0.004	36.695	-0.001	-0.001	0.000	0.000	0.000	0.000
205	H	206	GLN	0	-0.009	0.009	29.507	0.006	0.006	0.000	0.000	0.000	0.000
206	H	207	THR	0	-0.016	-0.003	31.200	-0.010	-0.010	0.000	0.000	0.000	0.000
207	H	208	TYR	0	0.039	0.007	29.703	0.009	0.009	0.000	0.000	0.000	0.000
208	H	209	ILE	0	0.022	0.005	28.979	-0.006	-0.006	0.000	0.000	0.000	0.000
209	H	211	ASN	0	0.024	-0.011	24.537	0.004	0.004	0.000	0.000	0.000	0.000
210	H	212	VAL	0	0.011	0.008	25.372	-0.008	-0.008	0.000	0.000	0.000	0.000
211	H	213	ASN	0	-0.007	-0.006	23.530	-0.021	-0.021	0.000	0.000	0.000	0.000
212	H	214	HIS	0	0.054	0.035	25.584	-0.004	-0.004	0.000	0.000	0.000	0.000
213	H	215	LYS	1	0.961	0.965	20.619	0.184	0.184	0.000	0.000	0.000	0.000
214	H	216	PRO	0	0.039	0.027	26.491	-0.004	-0.004	0.000	0.000	0.000	0.000
215	H	217	SER	0	-0.007	0.001	29.339	0.006	0.006	0.000	0.000	0.000	0.000
216	H	218	ASN	0	-0.050	-0.027	28.180	-0.002	-0.002	0.000	0.000	0.000	0.000
217	H	219	THR	0	0.017	0.011	29.514	0.005	0.005	0.000	0.000	0.000	0.000
218	H	220	LYS	1	0.884	0.933	25.709	0.106	0.106	0.000	0.000	0.000	0.000
219	H	221	VAL	0	-0.006	-0.007	29.367	0.004	0.004	0.000	0.000	0.000	0.000
220	H	222	ASP	-1	-0.846	-0.898	27.710	-0.025	-0.025	0.000	0.000	0.000	0.000
221	H	223	LYS	1	0.875	0.936	30.416	0.019	0.019	0.000	0.000	0.000	0.000
222	H	224	ARG	1	0.847	0.890	32.184	-0.030	-0.030	0.000	0.000	0.000	0.000
223	H	225	VAL	0	-0.030	-0.019	32.915	-0.005	-0.005	0.000	0.000	0.000	0.000
224	H	226	GLU	-1	-0.832	-0.885	35.095	0.034	0.034	0.000	0.000	0.000	0.000
225	H	227	PRO	0	-0.001	-0.015	37.849	-0.003	-0.003	0.000	0.000	0.000	0.000
226	H	228	LYS	1	0.962	0.997	40.956	-0.015	-0.015	0.000	0.000	0.000	0.000
227	H	229	SER	0	0.017	0.005	43.964	0.002	0.002	0.000	0.000	0.000	0.000
228	H	230	CYS	0	0.010	0.009	47.555	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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