FMO DATABASE

FMODB ID: LZ629

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	OptHSide
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	-2446223.120992
FMO2-HF: Nuclear repulsion	2358057.839468
FMO2-HF: Total energy	-88165.281524
FMO2-MP2: Total energy	-88418.901664

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.
-3.555	0.049999999999999	0.451	-1.86	-2.197	-0.009

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 : -0.046 / q_NPA : -0.029

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	-0.025	-0.005	3.811	2.249	3.595	-0.023	-0.543	-0.781	0.002
4	H	4	LEU	0	-0.005	0.000	6.223	-0.309	-0.309	0.000	0.000	0.000	0.000
5	H	5	VAL	0	0.001	0.004	9.962	0.296	0.296	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.016	-0.023	12.359	-0.019	-0.019	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.003	0.013	15.926	0.038	0.038	0.000	0.000	0.000	0.000
8	H	8	GLY	0	-0.031	-0.025	19.176	0.022	0.022	0.000	0.000	0.000	0.000
9	H	9	ALA	0	-0.001	0.000	21.075	-0.006	-0.006	0.000	0.000	0.000	0.000
10	H	10	GLN	0	-0.002	0.002	23.748	0.020	0.020	0.000	0.000	0.000	0.000
11	H	11	MET	0	0.025	0.030	26.983	0.005	0.005	0.000	0.000	0.000	0.000
12	H	12	LYS	1	0.860	0.925	28.912	0.183	0.183	0.000	0.000	0.000	0.000
13	H	13	ASN	0	0.049	0.029	32.876	0.003	0.003	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.018	-0.012	35.994	-0.009	-0.009	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.007	0.006	36.951	0.005	0.005	0.000	0.000	0.000	0.000
16	H	16	ALA	0	-0.044	-0.003	34.592	-0.004	-0.004	0.000	0.000	0.000	0.000
17	H	17	SER	0	0.003	-0.010	31.946	-0.002	-0.002	0.000	0.000	0.000	0.000
18	H	18	VAL	0	-0.029	-0.015	26.352	0.005	0.005	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.907	0.945	24.693	0.303	0.303	0.000	0.000	0.000	0.000
20	H	20	VAL	0	-0.032	0.004	19.860	0.007	0.007	0.000	0.000	0.000	0.000
21	H	21	SER	0	0.029	0.007	19.040	-0.007	-0.007	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.048	-0.035	14.587	-0.013	-0.013	0.000	0.000	0.000	0.000
23	H	23	ALA	0	0.056	0.040	13.240	-0.020	-0.020	0.000	0.000	0.000	0.000
24	H	24	PRO	0	0.004	0.004	9.789	-0.006	-0.006	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.024	0.000	6.987	0.028	0.028	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.058	0.014	2.916	-0.528	-0.073	0.148	-0.297	-0.306	0.002
27	H	27	TYR	0	-0.006	-0.012	2.719	-5.872	-4.068	0.326	-1.020	-1.110	-0.013
28	H	28	THR	0	0.015	-0.001	5.501	0.588	0.588	0.000	0.000	0.000	0.000
29	H	29	PHE	0	-0.003	-0.002	9.127	0.314	0.314	0.000	0.000	0.000	0.000
30	H	30	THR	0	-0.024	-0.019	11.533	0.134	0.134	0.000	0.000	0.000	0.000
31	H	31	ASP	-1	-0.826	-0.889	11.074	-1.461	-1.461	0.000	0.000	0.000	0.000
32	H	32	PHE	0	-0.011	-0.010	9.319	0.113	0.113	0.000	0.000	0.000	0.000
33	H	33	TYR	0	-0.039	-0.009	13.753	0.026	0.026	0.000	0.000	0.000	0.000
34	H	34	ILE	0	-0.002	0.010	13.440	-0.084	-0.084	0.000	0.000	0.000	0.000
35	H	35	HIS	0	0.017	0.019	16.911	0.131	0.131	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.029	0.010	18.288	-0.019	-0.019	0.000	0.000	0.000	0.000
37	H	37	LEU	0	-0.024	0.002	18.889	0.041	0.041	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.850	0.901	21.752	0.176	0.176	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.033	0.025	21.689	0.010	0.010	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.049	0.031	24.867	0.002	0.002	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.030	-0.002	28.178	0.007	0.007	0.000	0.000	0.000	0.000
42	H	42	GLY	0	-0.015	0.009	29.368	0.001	0.001	0.000	0.000	0.000	0.000
43	H	43	GLN	0	-0.005	0.002	29.518	0.009	0.009	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.029	0.008	26.339	0.007	0.007	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.052	-0.025	20.420	-0.010	-0.010	0.000	0.000	0.000	0.000
46	H	46	GLN	0	0.032	0.025	24.598	0.009	0.009	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.012	-0.013	22.072	0.007	0.007	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.065	-0.035	24.001	0.017	0.017	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.023	-0.012	23.764	0.019	0.019	0.000	0.000	0.000	0.000
50	H	50	TRP	0	0.017	0.021	21.309	-0.039	-0.039	0.000	0.000	0.000	0.000
51	H	51	MET	0	0.012	-0.004	18.210	0.058	0.058	0.000	0.000	0.000	0.000
52	H	52	ASN	0	0.051	0.034	19.171	-0.088	-0.088	0.000	0.000	0.000	0.000
53	H	53	PRO	0	0.040	0.031	15.236	0.089	0.089	0.000	0.000	0.000	0.000
54	H	54	GLN	0	0.062	0.045	17.939	-0.020	-0.020	0.000	0.000	0.000	0.000
55	H	55	THR	0	-0.038	-0.046	19.177	0.060	0.060	0.000	0.000	0.000	0.000
56	H	56	GLY	0	-0.045	-0.025	21.796	0.039	0.039	0.000	0.000	0.000	0.000
57	H	57	ARG	1	0.823	0.926	23.130	0.445	0.445	0.000	0.000	0.000	0.000
58	H	58	THR	0	0.000	-0.016	23.666	-0.033	-0.033	0.000	0.000	0.000	0.000
59	H	59	ASN	0	0.024	0.019	25.403	0.043	0.043	0.000	0.000	0.000	0.000
60	H	60	THR	0	0.016	0.009	26.325	-0.020	-0.020	0.000	0.000	0.000	0.000
61	H	61	ALA	0	0.009	0.022	28.518	0.013	0.013	0.000	0.000	0.000	0.000
62	H	62	ARG	1	1.010	0.987	30.080	0.155	0.155	0.000	0.000	0.000	0.000
63	H	63	ASN	0	-0.023	-0.018	32.775	0.003	0.003	0.000	0.000	0.000	0.000
64	H	64	PHE	0	-0.009	-0.010	28.661	0.006	0.006	0.000	0.000	0.000	0.000
65	H	65	GLN	0	-0.007	0.007	32.029	-0.001	-0.001	0.000	0.000	0.000	0.000
66	H	66	GLY	0	0.056	0.034	33.536	-0.005	-0.005	0.000	0.000	0.000	0.000
67	H	67	ARG	1	0.764	0.849	32.665	0.170	0.170	0.000	0.000	0.000	0.000
68	H	68	VAL	0	0.065	0.034	26.893	-0.004	-0.004	0.000	0.000	0.000	0.000
69	H	69	THR	0	-0.065	-0.024	27.865	0.011	0.011	0.000	0.000	0.000	0.000
70	H	70	MET	0	-0.010	0.022	22.799	-0.016	-0.016	0.000	0.000	0.000	0.000
71	H	71	THR	0	-0.020	-0.009	23.117	0.008	0.008	0.000	0.000	0.000	0.000
72	H	72	ARG	1	0.899	0.923	18.482	0.534	0.534	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.815	-0.869	19.064	-0.508	-0.508	0.000	0.000	0.000	0.000
74	H	74	THR	0	-0.008	-0.022	17.089	-0.069	-0.069	0.000	0.000	0.000	0.000
75	H	75	SER	0	-0.067	-0.038	16.607	-0.068	-0.068	0.000	0.000	0.000	0.000
76	H	76	ILE	0	-0.002	-0.001	16.045	-0.018	-0.018	0.000	0.000	0.000	0.000
77	H	77	GLY	0	-0.019	0.009	13.463	-0.124	-0.124	0.000	0.000	0.000	0.000
78	H	78	THR	0	-0.040	-0.031	13.698	-0.095	-0.095	0.000	0.000	0.000	0.000
79	H	79	ALA	0	-0.002	0.004	16.280	0.090	0.090	0.000	0.000	0.000	0.000
80	H	80	TYR	0	-0.005	-0.023	18.182	0.022	0.022	0.000	0.000	0.000	0.000
81	H	81	MET	0	-0.016	0.014	21.546	0.020	0.020	0.000	0.000	0.000	0.000
82	H	82	GLU	-1	-0.856	-0.919	23.811	-0.246	-0.246	0.000	0.000	0.000	0.000
83	H	83	LEU	0	0.027	0.017	27.382	0.003	0.003	0.000	0.000	0.000	0.000
84	H	84	ARG	1	0.852	0.888	29.515	0.242	0.242	0.000	0.000	0.000	0.000
85	H	85	SER	0	0.011	0.000	33.222	0.000	0.000	0.000	0.000	0.000	0.000
86	H	86	LEU	0	-0.035	0.002	30.470	0.003	0.003	0.000	0.000	0.000	0.000
87	H	87	THR	0	0.060	0.023	34.354	0.012	0.012	0.000	0.000	0.000	0.000
88	H	88	SER	0	0.048	0.009	34.139	-0.005	-0.005	0.000	0.000	0.000	0.000
89	H	89	ASP	-1	-0.878	-0.936	33.944	-0.112	-0.112	0.000	0.000	0.000	0.000
90	H	90	ASP	-1	-0.804	-0.865	30.468	-0.177	-0.177	0.000	0.000	0.000	0.000
91	H	91	THR	0	0.013	0.031	29.136	-0.014	-0.014	0.000	0.000	0.000	0.000
92	H	92	ALA	0	0.014	0.004	26.204	0.008	0.008	0.000	0.000	0.000	0.000
93	H	93	ILE	0	-0.005	0.009	20.478	-0.010	-0.010	0.000	0.000	0.000	0.000
94	H	94	TYR	0	-0.038	-0.048	21.618	-0.007	-0.007	0.000	0.000	0.000	0.000
95	H	95	TYR	0	-0.001	-0.006	16.313	-0.013	-0.013	0.000	0.000	0.000	0.000
96	H	97	THR	0	0.001	0.000	13.685	-0.034	-0.034	0.000	0.000	0.000	0.000
97	H	98	THR	0	0.038	0.026	9.973	-0.054	-0.054	0.000	0.000	0.000	0.000
98	H	99	GLY	0	-0.015	-0.016	13.230	0.142	0.142	0.000	0.000	0.000	0.000
99	H	100	GLY	0	0.054	0.031	14.181	-0.062	-0.062	0.000	0.000	0.000	0.000
100	H	101	TRP	0	0.028	0.005	12.999	-0.001	-0.001	0.000	0.000	0.000	0.000
101	H	102	ILE	0	-0.069	-0.040	15.553	0.148	0.148	0.000	0.000	0.000	0.000
102	H	103	SER	0	-0.011	-0.002	17.661	-0.022	-0.022	0.000	0.000	0.000	0.000
103	H	104	LEU	0	-0.029	-0.019	20.365	0.024	0.024	0.000	0.000	0.000	0.000
104	H	105	TYR	0	-0.004	0.006	21.360	0.038	0.038	0.000	0.000	0.000	0.000
105	H	106	TYR	0	0.014	0.004	19.774	-0.021	-0.021	0.000	0.000	0.000	0.000
106	H	107	ASP	-1	-0.746	-0.830	23.660	-0.434	-0.434	0.000	0.000	0.000	0.000
107	H	108	SER	0	0.039	0.007	19.299	0.028	0.028	0.000	0.000	0.000	0.000
108	H	109	SER	0	-0.080	-0.062	20.478	-0.021	-0.021	0.000	0.000	0.000	0.000
109	H	110	TYR	0	-0.051	-0.048	21.883	-0.001	-0.001	0.000	0.000	0.000	0.000
110	H	111	TYR	0	0.014	0.013	19.556	0.036	0.036	0.000	0.000	0.000	0.000
111	H	112	PRO	0	-0.046	0.005	19.411	-0.049	-0.049	0.000	0.000	0.000	0.000
112	H	113	ASN	0	-0.021	-0.036	15.545	0.070	0.070	0.000	0.000	0.000	0.000
113	H	114	PHE	0	0.005	-0.012	14.376	-0.071	-0.071	0.000	0.000	0.000	0.000
114	H	115	ASP	-1	-0.897	-0.936	9.213	-0.457	-0.457	0.000	0.000	0.000	0.000
115	H	116	HIS	0	0.010	0.000	5.433	0.315	0.315	0.000	0.000	0.000	0.000
116	H	117	TRP	0	-0.004	-0.027	9.908	-0.117	-0.117	0.000	0.000	0.000	0.000
117	H	118	GLY	0	0.026	0.023	10.745	-0.039	-0.039	0.000	0.000	0.000	0.000
118	H	119	GLN	0	-0.005	-0.001	12.922	0.035	0.035	0.000	0.000	0.000	0.000
119	H	120	GLY	0	0.012	0.022	14.081	0.064	0.064	0.000	0.000	0.000	0.000
120	H	121	THR	0	-0.068	-0.041	17.607	-0.018	-0.018	0.000	0.000	0.000	0.000
121	H	122	LEU	0	-0.011	-0.001	20.598	0.005	0.005	0.000	0.000	0.000	0.000
122	H	123	LEU	0	-0.028	-0.004	23.908	-0.001	-0.001	0.000	0.000	0.000	0.000
123	H	124	THR	0	0.019	0.003	26.995	0.014	0.014	0.000	0.000	0.000	0.000
124	H	125	VAL	0	-0.027	-0.018	30.449	-0.003	-0.003	0.000	0.000	0.000	0.000
125	H	126	SER	0	0.009	-0.009	33.330	0.009	0.009	0.000	0.000	0.000	0.000
126	H	127	GLY	0	0.032	0.013	36.537	-0.004	-0.004	0.000	0.000	0.000	0.000
127	H	128	ALA	0	-0.025	0.005	37.864	0.004	0.004	0.000	0.000	0.000	0.000
128	H	129	SER	0	0.010	-0.006	38.167	-0.004	-0.004	0.000	0.000	0.000	0.000
129	H	130	THR	0	-0.047	-0.020	32.932	0.005	0.005	0.000	0.000	0.000	0.000
130	H	131	LYS	1	0.942	0.968	35.168	0.058	0.058	0.000	0.000	0.000	0.000
131	H	132	GLY	0	0.072	0.043	33.652	-0.003	-0.003	0.000	0.000	0.000	0.000
132	H	133	PRO	0	-0.025	-0.004	31.217	0.004	0.004	0.000	0.000	0.000	0.000
133	H	134	SER	0	-0.009	0.007	34.462	0.001	0.001	0.000	0.000	0.000	0.000
134	H	135	VAL	0	0.003	-0.005	32.103	0.002	0.002	0.000	0.000	0.000	0.000
135	H	136	PHE	0	-0.008	-0.008	35.183	0.002	0.002	0.000	0.000	0.000	0.000
136	H	137	PRO	0	0.021	0.020	35.401	0.001	0.001	0.000	0.000	0.000	0.000
137	H	138	LEU	0	-0.037	-0.015	34.458	-0.001	-0.001	0.000	0.000	0.000	0.000
138	H	139	ALA	0	0.026	0.001	36.285	0.005	0.005	0.000	0.000	0.000	0.000
139	H	140	PRO	0	0.024	-0.004	36.356	0.000	0.000	0.000	0.000	0.000	0.000
140	H	141	SER	0	-0.041	-0.010	37.704	-0.003	-0.003	0.000	0.000	0.000	0.000
141	H	142	SER	0	0.051	0.009	38.253	0.002	0.002	0.000	0.000	0.000	0.000
142	H	143	LYS	1	0.904	0.958	40.010	-0.033	-0.033	0.000	0.000	0.000	0.000
143	H	144	SER	0	0.024	0.010	38.088	-0.001	-0.001	0.000	0.000	0.000	0.000
144	H	145	THR	0	-0.011	-0.008	34.706	-0.001	-0.001	0.000	0.000	0.000	0.000
145	H	146	SER	0	0.012	0.007	34.001	-0.001	-0.001	0.000	0.000	0.000	0.000
146	H	147	GLY	0	0.034	0.028	35.848	0.006	0.006	0.000	0.000	0.000	0.000
147	H	148	GLY	0	0.032	0.016	38.035	-0.003	-0.003	0.000	0.000	0.000	0.000
148	H	149	THR	0	-0.051	-0.037	33.168	0.005	0.005	0.000	0.000	0.000	0.000
149	H	150	ALA	0	-0.025	0.008	35.078	-0.006	-0.006	0.000	0.000	0.000	0.000
150	H	151	ALA	0	0.030	0.014	33.670	0.006	0.006	0.000	0.000	0.000	0.000
151	H	152	LEU	0	-0.004	0.026	31.231	-0.006	-0.006	0.000	0.000	0.000	0.000
152	H	153	GLY	0	0.047	0.000	31.569	0.004	0.004	0.000	0.000	0.000	0.000
153	H	154	CYS	0	-0.108	-0.024	27.493	0.001	0.001	0.000	0.000	0.000	0.000
154	H	155	LEU	0	0.026	0.031	32.460	0.000	0.000	0.000	0.000	0.000	0.000
155	H	156	VAL	0	0.000	-0.007	29.799	-0.002	-0.002	0.000	0.000	0.000	0.000
156	H	157	LYS	1	0.839	0.884	33.197	0.018	0.018	0.000	0.000	0.000	0.000
157	H	158	ASP	-1	-0.799	-0.883	36.281	-0.030	-0.030	0.000	0.000	0.000	0.000
158	H	159	TYR	0	-0.026	-0.028	29.516	0.001	0.001	0.000	0.000	0.000	0.000
159	H	160	PHE	0	0.011	0.013	33.306	0.000	0.000	0.000	0.000	0.000	0.000
160	H	161	PRO	0	0.025	0.013	29.929	-0.001	-0.001	0.000	0.000	0.000	0.000
161	H	162	GLU	-1	-0.760	-0.864	26.905	-0.055	-0.055	0.000	0.000	0.000	0.000
162	H	163	PRO	0	-0.024	-0.021	23.465	-0.013	-0.013	0.000	0.000	0.000	0.000
163	H	164	VAL	0	-0.007	-0.014	26.009	-0.008	-0.008	0.000	0.000	0.000	0.000
164	H	165	THR	0	-0.028	-0.013	20.438	-0.002	-0.002	0.000	0.000	0.000	0.000
165	H	166	VAL	0	-0.010	-0.017	23.294	-0.002	-0.002	0.000	0.000	0.000	0.000
166	H	167	SER	0	-0.032	-0.009	21.061	0.004	0.004	0.000	0.000	0.000	0.000
167	H	168	TRP	0	0.036	0.005	22.753	-0.007	-0.007	0.000	0.000	0.000	0.000
168	H	169	ASN	0	-0.020	-0.015	23.494	0.004	0.004	0.000	0.000	0.000	0.000
169	H	170	SER	0	0.002	-0.012	22.695	0.010	0.010	0.000	0.000	0.000	0.000
170	H	171	GLY	0	-0.005	0.001	19.257	0.000	0.000	0.000	0.000	0.000	0.000
171	H	172	ALA	0	-0.021	0.001	19.287	0.024	0.024	0.000	0.000	0.000	0.000
172	H	173	LEU	0	-0.055	-0.020	21.391	0.019	0.019	0.000	0.000	0.000	0.000
173	H	174	THR	0	0.028	0.002	17.694	-0.016	-0.016	0.000	0.000	0.000	0.000
174	H	175	SER	0	-0.016	-0.008	20.997	-0.005	-0.005	0.000	0.000	0.000	0.000
175	H	176	GLY	0	0.059	0.027	23.103	-0.011	-0.011	0.000	0.000	0.000	0.000
176	H	177	VAL	0	-0.033	-0.012	23.004	-0.014	-0.014	0.000	0.000	0.000	0.000
177	H	178	HIS	0	0.026	0.018	24.133	0.007	0.007	0.000	0.000	0.000	0.000
178	H	179	THR	0	0.018	0.002	24.217	-0.006	-0.006	0.000	0.000	0.000	0.000
179	H	180	PHE	0	-0.025	-0.003	26.022	0.000	0.000	0.000	0.000	0.000	0.000
180	H	181	PRO	0	0.016	-0.005	27.561	-0.007	-0.007	0.000	0.000	0.000	0.000
181	H	182	ALA	0	-0.004	0.006	28.942	0.004	0.004	0.000	0.000	0.000	0.000
182	H	183	VAL	0	-0.024	-0.008	31.317	-0.001	-0.001	0.000	0.000	0.000	0.000
183	H	184	LEU	0	-0.010	-0.006	34.881	-0.003	-0.003	0.000	0.000	0.000	0.000
184	H	185	GLN	0	-0.048	-0.034	36.405	0.007	0.007	0.000	0.000	0.000	0.000
185	H	186	SER	0	0.043	0.016	39.785	-0.004	-0.004	0.000	0.000	0.000	0.000
186	H	187	SER	0	-0.003	-0.006	41.155	-0.002	-0.002	0.000	0.000	0.000	0.000
187	H	188	GLY	0	0.016	0.015	39.670	-0.003	-0.003	0.000	0.000	0.000	0.000
188	H	189	LEU	0	-0.070	-0.027	36.871	-0.005	-0.005	0.000	0.000	0.000	0.000
189	H	190	TYR	0	0.025	0.020	32.225	0.001	0.001	0.000	0.000	0.000	0.000
190	H	191	SER	0	0.010	-0.010	34.147	0.002	0.002	0.000	0.000	0.000	0.000
191	H	192	LEU	0	0.006	0.030	27.504	0.001	0.001	0.000	0.000	0.000	0.000
192	H	193	SER	0	0.008	-0.005	31.168	0.001	0.001	0.000	0.000	0.000	0.000
193	H	194	SER	0	-0.041	-0.018	26.373	0.003	0.003	0.000	0.000	0.000	0.000
194	H	195	VAL	0	0.010	-0.001	28.838	-0.001	-0.001	0.000	0.000	0.000	0.000
195	H	196	VAL	0	0.023	0.010	26.932	0.006	0.006	0.000	0.000	0.000	0.000
196	H	197	THR	0	-0.024	-0.003	29.077	-0.006	-0.006	0.000	0.000	0.000	0.000
197	H	198	VAL	0	-0.012	-0.007	29.544	0.010	0.010	0.000	0.000	0.000	0.000
198	H	199	PRO	0	0.062	0.027	30.876	-0.006	-0.006	0.000	0.000	0.000	0.000
199	H	200	SER	0	0.017	-0.020	33.885	-0.003	-0.003	0.000	0.000	0.000	0.000
200	H	201	SER	0	-0.007	-0.006	37.044	-0.004	-0.004	0.000	0.000	0.000	0.000
201	H	202	SER	0	0.048	0.033	33.819	0.000	0.000	0.000	0.000	0.000	0.000
202	H	203	LEU	0	-0.008	0.009	35.501	-0.001	-0.001	0.000	0.000	0.000	0.000
203	H	204	GLY	0	-0.025	0.000	37.263	0.000	0.000	0.000	0.000	0.000	0.000
204	H	205	THR	0	-0.033	-0.023	36.333	0.001	0.001	0.000	0.000	0.000	0.000
205	H	206	GLN	0	-0.021	0.001	29.341	0.005	0.005	0.000	0.000	0.000	0.000
206	H	207	THR	0	-0.012	-0.008	30.912	-0.011	-0.011	0.000	0.000	0.000	0.000
207	H	208	TYR	0	0.044	0.015	29.438	0.010	0.010	0.000	0.000	0.000	0.000
208	H	209	ILE	0	0.033	0.014	28.996	-0.008	-0.008	0.000	0.000	0.000	0.000
209	H	211	ASN	0	0.037	0.003	24.367	0.003	0.003	0.000	0.000	0.000	0.000
210	H	212	VAL	0	-0.001	0.005	25.223	-0.003	-0.003	0.000	0.000	0.000	0.000
211	H	213	ASN	0	-0.044	-0.035	22.535	-0.015	-0.015	0.000	0.000	0.000	0.000
212	H	214	HIS	0	0.071	0.054	25.567	-0.001	-0.001	0.000	0.000	0.000	0.000
213	H	215	LYS	1	0.988	0.978	20.291	0.184	0.184	0.000	0.000	0.000	0.000
214	H	216	PRO	0	0.011	0.017	26.184	-0.007	-0.007	0.000	0.000	0.000	0.000
215	H	217	SER	0	-0.041	-0.048	28.781	0.000	0.000	0.000	0.000	0.000	0.000
216	H	218	ASN	0	-0.075	-0.031	28.274	-0.001	-0.001	0.000	0.000	0.000	0.000
217	H	219	THR	0	0.028	0.028	29.449	0.009	0.009	0.000	0.000	0.000	0.000
218	H	220	LYS	1	0.929	0.959	24.325	0.091	0.091	0.000	0.000	0.000	0.000
219	H	221	VAL	0	0.002	-0.002	28.890	0.003	0.003	0.000	0.000	0.000	0.000
220	H	222	ASP	-1	-0.842	-0.902	27.759	-0.002	-0.002	0.000	0.000	0.000	0.000
221	H	223	LYS	1	0.866	0.924	30.502	0.001	0.001	0.000	0.000	0.000	0.000
222	H	224	ARG	1	0.859	0.909	32.110	-0.043	-0.043	0.000	0.000	0.000	0.000
223	H	225	VAL	0	-0.029	-0.019	32.898	-0.005	-0.005	0.000	0.000	0.000	0.000
224	H	226	GLU	-1	-0.842	-0.900	35.165	0.047	0.047	0.000	0.000	0.000	0.000
225	H	227	PRO	0	-0.004	-0.010	37.951	-0.003	-0.003	0.000	0.000	0.000	0.000
226	H	228	LYS	1	0.985	1.008	40.619	-0.025	-0.025	0.000	0.000	0.000	0.000
227	H	229	SER	0	-0.008	-0.015	43.896	0.002	0.002	0.000	0.000	0.000	0.000
228	H	230	CYS	0	0.008	0.012	47.534	-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)