FMO DATABASE

FMODB ID: QY5GY

Calculation Name: 3GHE-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GHE

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2242162.669341
FMO2-HF: Nuclear repulsion	2156614.994618
FMO2-HF: Total energy	-85547.674723
FMO2-MP2: Total energy	-85796.983734

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.
-13.966	-7.939	5.924	-4.907	-7.044	-0.014

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 : 0.021

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	0.002	-0.015	2.416	-15.041	-9.182	5.927	-4.842	-6.943	-0.014
4	H	4	LEU	0	0.011	0.006	4.577	1.276	1.351	-0.001	-0.012	-0.062	0.000
5	H	5	VAL	0	-0.026	-0.006	8.126	0.409	0.409	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.039	0.032	10.540	0.080	0.080	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.074	-0.044	14.243	0.138	0.138	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.070	0.029	17.332	-0.054	-0.054	0.000	0.000	0.000	0.000
9	H	9	GLY	0	-0.044	-0.007	20.397	0.017	0.017	0.000	0.000	0.000	0.000
10	H	10	GLY	0	0.036	0.011	22.228	0.035	0.035	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.034	-0.009	25.409	-0.014	-0.014	0.000	0.000	0.000	0.000
12	H	12	VAL	0	-0.010	0.001	28.737	0.008	0.008	0.000	0.000	0.000	0.000
13	H	13	GLN	0	0.017	0.009	31.534	0.003	0.003	0.000	0.000	0.000	0.000
14	H	14	PRO	0	-0.004	-0.019	34.355	-0.014	-0.014	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.031	-0.012	34.923	0.011	0.011	0.000	0.000	0.000	0.000
16	H	16	GLY	0	-0.016	0.003	33.372	-0.002	-0.002	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.044	-0.042	30.352	-0.014	-0.014	0.000	0.000	0.000	0.000
18	H	18	LEU	0	0.025	0.015	25.206	0.013	0.013	0.000	0.000	0.000	0.000
19	H	19	ARG	1	0.945	0.975	20.926	0.494	0.494	0.000	0.000	0.000	0.000
20	H	20	LEU	0	-0.043	-0.007	19.373	0.004	0.004	0.000	0.000	0.000	0.000
21	H	21	SER	0	0.000	-0.012	17.271	0.019	0.019	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.066	-0.011	13.143	-0.046	-0.046	0.000	0.000	0.000	0.000
23	H	23	VAL	0	0.013	0.027	10.629	0.046	0.046	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.023	0.012	8.967	-0.303	-0.303	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.004	-0.019	5.304	1.040	1.040	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.030	0.019	4.099	-2.058	-2.059	-0.001	-0.047	0.049	0.000
27	H	27	PHE	0	-0.005	-0.011	4.845	0.450	0.544	-0.001	-0.006	-0.088	0.000
28	H	28	THR	0	0.033	0.020	8.215	0.119	0.119	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.049	0.024	11.792	0.133	0.133	0.000	0.000	0.000	0.000
30	H	30	ASN	0	-0.013	-0.014	13.324	-0.029	-0.029	0.000	0.000	0.000	0.000
31	H	31	ASN	0	0.032	0.016	14.445	0.213	0.213	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.054	-0.020	11.548	-0.055	-0.055	0.000	0.000	0.000	0.000
33	H	33	TRP	0	0.092	0.078	16.270	0.051	0.051	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.062	-0.029	12.331	-0.233	-0.233	0.000	0.000	0.000	0.000
35	H	35	SER	0	0.042	-0.022	15.985	0.211	0.211	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.048	-0.018	16.476	-0.161	-0.161	0.000	0.000	0.000	0.000
37	H	37	VAL	0	0.006	0.003	17.026	0.086	0.086	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.801	0.908	18.370	0.413	0.413	0.000	0.000	0.000	0.000
39	H	39	GLN	0	-0.003	-0.005	18.429	-0.029	-0.029	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.041	0.029	21.453	0.027	0.027	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.010	-0.016	23.953	-0.003	-0.003	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.011	0.008	23.869	0.012	0.012	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.929	0.977	24.400	0.257	0.257	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.040	0.018	22.622	-0.018	-0.018	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.025	-0.018	17.414	0.003	0.003	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.812	-0.899	21.406	-0.399	-0.399	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.028	-0.002	20.016	0.002	0.002	0.000	0.000	0.000	0.000
48	H	48	VAL	0	-0.020	-0.018	21.542	0.063	0.063	0.000	0.000	0.000	0.000
49	H	49	ALA	0	0.013	-0.017	21.841	0.060	0.060	0.000	0.000	0.000	0.000
50	H	50	ASN	0	-0.017	-0.002	20.441	-0.033	-0.033	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.058	-0.011	20.198	0.080	0.080	0.000	0.000	0.000	0.000
52	H	52	LYS	1	1.023	1.033	20.824	0.527	0.527	0.000	0.000	0.000	0.000
53	H	52	GLN	0	0.018	-0.017	18.767	0.036	0.036	0.000	0.000	0.000	0.000
54	H	53	ASP	-1	-0.884	-0.959	20.949	-0.623	-0.623	0.000	0.000	0.000	0.000
55	H	54	GLY	0	-0.082	-0.044	23.267	0.037	0.037	0.000	0.000	0.000	0.000
56	H	55	ASN	0	0.013	0.011	24.289	0.018	0.018	0.000	0.000	0.000	0.000
57	H	56	ASP	-1	-0.897	-0.949	26.681	-0.502	-0.502	0.000	0.000	0.000	0.000
58	H	57	LYS	1	0.855	0.929	25.586	0.480	0.480	0.000	0.000	0.000	0.000
59	H	58	TYR	0	-0.001	0.019	25.401	0.064	0.064	0.000	0.000	0.000	0.000
60	H	59	TYR	0	0.020	0.001	25.429	-0.049	-0.049	0.000	0.000	0.000	0.000
61	H	60	VAL	0	0.052	0.043	26.636	0.025	0.025	0.000	0.000	0.000	0.000
62	H	61	ASP	-1	-0.787	-0.917	28.343	-0.338	-0.338	0.000	0.000	0.000	0.000
63	H	62	SER	0	-0.027	-0.008	30.084	0.007	0.007	0.000	0.000	0.000	0.000
64	H	63	VAL	0	-0.003	-0.004	27.076	0.016	0.016	0.000	0.000	0.000	0.000
65	H	64	LYS	1	0.869	0.948	30.436	0.372	0.372	0.000	0.000	0.000	0.000
66	H	65	GLY	0	0.006	0.008	32.064	0.023	0.023	0.000	0.000	0.000	0.000
67	H	66	ARG	1	0.724	0.854	30.477	0.330	0.330	0.000	0.000	0.000	0.000
68	H	67	PHE	0	-0.007	-0.015	25.932	-0.003	-0.003	0.000	0.000	0.000	0.000
69	H	68	THR	0	-0.008	0.000	27.372	0.009	0.009	0.000	0.000	0.000	0.000
70	H	69	ILE	0	0.006	0.015	20.467	-0.011	-0.011	0.000	0.000	0.000	0.000
71	H	70	SER	0	-0.039	-0.028	22.515	0.042	0.042	0.000	0.000	0.000	0.000
72	H	71	ARG	1	0.836	0.910	17.159	1.076	1.076	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.830	-0.914	19.182	-0.624	-0.624	0.000	0.000	0.000	0.000
74	H	73	ASN	0	-0.009	-0.034	17.539	-0.178	-0.178	0.000	0.000	0.000	0.000
75	H	74	ALA	0	-0.008	0.020	17.097	-0.063	-0.063	0.000	0.000	0.000	0.000
76	H	75	LYS	1	0.937	0.960	16.421	0.555	0.555	0.000	0.000	0.000	0.000
77	H	76	ASN	0	-0.003	0.013	11.741	-0.073	-0.073	0.000	0.000	0.000	0.000
78	H	77	SER	0	-0.002	-0.007	13.552	-0.151	-0.151	0.000	0.000	0.000	0.000
79	H	78	LEU	0	-0.019	0.000	15.826	0.073	0.073	0.000	0.000	0.000	0.000
80	H	79	PHE	0	-0.033	-0.040	17.369	0.018	0.018	0.000	0.000	0.000	0.000
81	H	80	LEU	0	0.034	0.008	20.293	-0.006	-0.006	0.000	0.000	0.000	0.000
82	H	81	GLN	0	-0.028	0.000	22.757	0.012	0.012	0.000	0.000	0.000	0.000
83	H	82	MET	0	-0.017	-0.006	23.284	-0.001	-0.001	0.000	0.000	0.000	0.000
84	H	82	ASN	0	0.065	0.021	27.893	0.033	0.033	0.000	0.000	0.000	0.000
85	H	82	SER	0	0.014	0.002	31.678	-0.001	-0.001	0.000	0.000	0.000	0.000
86	H	82	LEU	0	-0.020	0.007	27.905	-0.004	-0.004	0.000	0.000	0.000	0.000
87	H	83	ARG	1	0.981	0.985	31.511	0.249	0.249	0.000	0.000	0.000	0.000
88	H	84	ALA	0	0.073	0.041	31.342	-0.012	-0.012	0.000	0.000	0.000	0.000
89	H	85	GLU	-1	-0.909	-0.972	30.877	-0.222	-0.222	0.000	0.000	0.000	0.000
90	H	86	ASP	-1	-0.810	-0.873	27.911	-0.350	-0.350	0.000	0.000	0.000	0.000
91	H	87	THR	0	-0.028	-0.003	26.468	-0.029	-0.029	0.000	0.000	0.000	0.000
92	H	88	ALA	0	-0.010	-0.015	22.706	0.001	0.001	0.000	0.000	0.000	0.000
93	H	89	VAL	0	-0.021	0.019	16.947	0.012	0.012	0.000	0.000	0.000	0.000
94	H	90	TYR	0	-0.024	-0.046	18.800	-0.051	-0.051	0.000	0.000	0.000	0.000
95	H	91	PHE	0	0.024	-0.008	13.083	-0.037	-0.037	0.000	0.000	0.000	0.000
96	H	93	ALA	0	0.028	-0.002	11.881	-0.261	-0.261	0.000	0.000	0.000	0.000
97	H	94	ARG	1	0.800	0.882	8.632	3.204	3.204	0.000	0.000	0.000	0.000
98	H	95	GLU	-1	-0.836	-0.890	12.823	-1.014	-1.014	0.000	0.000	0.000	0.000
99	H	96	PHE	0	-0.039	-0.034	13.489	-0.056	-0.056	0.000	0.000	0.000	0.000
100	H	97	SER	0	0.002	-0.005	15.480	0.102	0.102	0.000	0.000	0.000	0.000
101	H	98	SER	0	-0.027	-0.019	18.145	-0.028	-0.028	0.000	0.000	0.000	0.000
102	H	99	TYR	0	-0.028	-0.013	20.086	0.057	0.057	0.000	0.000	0.000	0.000
103	H	100	THR	0	-0.024	-0.011	22.652	0.022	0.022	0.000	0.000	0.000	0.000
104	H	100	ASP	-1	-0.879	-0.960	25.562	-0.329	-0.329	0.000	0.000	0.000	0.000
105	H	100	HIS	0	-0.046	-0.021	28.474	0.010	0.010	0.000	0.000	0.000	0.000
106	H	100	LEU	0	0.017	0.010	31.824	0.022	0.022	0.000	0.000	0.000	0.000
107	H	100	GLU	-1	-0.954	-0.968	33.815	-0.223	-0.223	0.000	0.000	0.000	0.000
108	H	100	TYR	0	-0.088	-0.041	32.035	0.002	0.002	0.000	0.000	0.000	0.000
109	H	100	TYR	0	0.026	0.014	27.703	0.001	0.001	0.000	0.000	0.000	0.000
110	H	100	TYR	0	-0.052	-0.016	26.603	0.000	0.000	0.000	0.000	0.000	0.000
111	H	100	ASP	-1	-0.804	-0.909	23.058	-0.704	-0.704	0.000	0.000	0.000	0.000
112	H	100	TYR	0	-0.040	-0.013	22.493	0.011	0.011	0.000	0.000	0.000	0.000
113	H	100	TYR	0	0.002	-0.001	18.761	-0.093	-0.093	0.000	0.000	0.000	0.000
114	H	100	TYR	0	-0.006	0.003	16.566	0.069	0.069	0.000	0.000	0.000	0.000
115	H	100	MET	0	-0.020	-0.018	13.523	-0.080	-0.080	0.000	0.000	0.000	0.000
116	H	101	ASP	-1	-0.745	-0.839	10.540	-2.585	-2.585	0.000	0.000	0.000	0.000
117	H	102	VAL	0	-0.052	-0.013	5.992	-0.639	-0.639	0.000	0.000	0.000	0.000
118	H	103	TRP	0	0.019	-0.007	7.922	0.729	0.729	0.000	0.000	0.000	0.000
119	H	104	GLY	0	0.008	0.003	7.917	-0.543	-0.543	0.000	0.000	0.000	0.000
120	H	105	LYS	1	0.958	0.971	9.732	0.272	0.272	0.000	0.000	0.000	0.000
121	H	106	GLY	0	-0.007	0.002	10.955	0.143	0.143	0.000	0.000	0.000	0.000
122	H	107	THR	0	-0.024	-0.016	14.550	0.149	0.149	0.000	0.000	0.000	0.000
123	H	108	THR	0	0.007	-0.006	17.673	-0.046	-0.046	0.000	0.000	0.000	0.000
124	H	109	VAL	0	-0.014	0.012	20.920	0.019	0.019	0.000	0.000	0.000	0.000
125	H	110	THR	0	-0.015	-0.012	24.217	0.011	0.011	0.000	0.000	0.000	0.000
126	H	111	VAL	0	0.004	0.011	27.438	0.009	0.009	0.000	0.000	0.000	0.000
127	H	112	SER	0	0.022	-0.003	30.768	0.006	0.006	0.000	0.000	0.000	0.000
128	H	113	SER	0	0.023	0.003	33.819	-0.001	-0.001	0.000	0.000	0.000	0.000
129	H	114	ALA	0	-0.004	0.020	35.881	0.009	0.009	0.000	0.000	0.000	0.000
130	H	115	SER	0	0.016	-0.004	36.846	-0.007	-0.007	0.000	0.000	0.000	0.000
131	H	116	THR	0	-0.037	-0.026	36.461	0.001	0.001	0.000	0.000	0.000	0.000
132	H	117	LYS	1	0.824	0.898	37.834	0.030	0.030	0.000	0.000	0.000	0.000
133	H	118	GLY	0	0.068	0.049	39.049	0.002	0.002	0.000	0.000	0.000	0.000
134	H	119	PRO	0	-0.023	-0.018	39.174	-0.006	-0.006	0.000	0.000	0.000	0.000
135	H	120	SER	0	-0.026	0.003	41.428	0.002	0.002	0.000	0.000	0.000	0.000
136	H	121	VAL	0	0.009	-0.005	42.393	0.000	0.000	0.000	0.000	0.000	0.000
137	H	122	PHE	0	0.000	-0.007	44.736	0.000	0.000	0.000	0.000	0.000	0.000
138	H	123	PRO	0	-0.012	0.003	45.806	0.003	0.003	0.000	0.000	0.000	0.000
139	H	124	LEU	0	-0.036	-0.018	43.504	-0.004	-0.004	0.000	0.000	0.000	0.000
140	H	125	ALA	0	0.038	0.009	47.672	0.005	0.005	0.000	0.000	0.000	0.000
141	H	126	PRO	0	0.006	0.020	50.222	-0.003	-0.003	0.000	0.000	0.000	0.000
142	H	134	GLY	0	0.050	0.017	52.799	-0.001	-0.001	0.000	0.000	0.000	0.000
143	H	135	THR	0	-0.084	-0.017	47.402	0.000	0.000	0.000	0.000	0.000	0.000
144	H	136	ALA	0	0.049	0.025	49.073	-0.005	-0.005	0.000	0.000	0.000	0.000
145	H	137	ALA	0	0.004	0.014	45.158	0.006	0.006	0.000	0.000	0.000	0.000
146	H	138	LEU	0	0.025	0.023	45.285	-0.005	-0.005	0.000	0.000	0.000	0.000
147	H	139	GLY	0	0.050	-0.006	43.435	0.006	0.006	0.000	0.000	0.000	0.000
148	H	140	CYS	0	-0.094	-0.007	41.749	0.002	0.002	0.000	0.000	0.000	0.000
149	H	141	LEU	0	0.017	0.020	41.420	0.001	0.001	0.000	0.000	0.000	0.000
150	H	142	VAL	0	-0.029	-0.016	38.172	-0.001	-0.001	0.000	0.000	0.000	0.000
151	H	143	LYS	1	0.971	0.969	39.421	0.019	0.019	0.000	0.000	0.000	0.000
152	H	144	ASP	-1	-0.820	-0.908	40.087	-0.035	-0.035	0.000	0.000	0.000	0.000
153	H	145	TYR	0	-0.015	-0.008	32.981	0.002	0.002	0.000	0.000	0.000	0.000
154	H	146	PHE	0	0.024	0.024	32.688	-0.007	-0.007	0.000	0.000	0.000	0.000
155	H	147	PRO	0	0.008	0.003	30.959	0.005	0.005	0.000	0.000	0.000	0.000
156	H	148	GLU	-1	-0.780	-0.875	28.942	0.007	0.007	0.000	0.000	0.000	0.000
157	H	149	PRO	0	-0.034	-0.024	28.410	-0.005	-0.005	0.000	0.000	0.000	0.000
158	H	150	VAL	0	0.019	-0.006	30.696	-0.001	-0.001	0.000	0.000	0.000	0.000
159	H	151	THR	0	-0.046	-0.018	31.218	0.010	0.010	0.000	0.000	0.000	0.000
160	H	152	VAL	0	-0.009	-0.017	33.805	-0.009	-0.009	0.000	0.000	0.000	0.000
161	H	153	SER	0	0.000	0.005	35.768	0.013	0.013	0.000	0.000	0.000	0.000
162	H	154	TRP	0	0.016	0.023	38.090	-0.012	-0.012	0.000	0.000	0.000	0.000
163	H	155	ASN	0	0.015	0.009	41.507	0.003	0.003	0.000	0.000	0.000	0.000
164	H	156	SER	0	-0.003	-0.012	41.559	0.002	0.002	0.000	0.000	0.000	0.000
165	H	157	GLY	0	-0.021	-0.008	38.869	0.007	0.007	0.000	0.000	0.000	0.000
166	H	158	ALA	0	-0.027	-0.009	39.698	0.008	0.008	0.000	0.000	0.000	0.000
167	H	159	LEU	0	-0.021	0.006	41.522	0.000	0.000	0.000	0.000	0.000	0.000
168	H	160	THR	0	0.011	-0.010	36.516	-0.003	-0.003	0.000	0.000	0.000	0.000
169	H	161	SER	0	0.004	0.003	37.236	0.007	0.007	0.000	0.000	0.000	0.000
170	H	162	GLY	0	0.030	0.015	38.701	-0.008	-0.008	0.000	0.000	0.000	0.000
171	H	163	VAL	0	-0.011	0.007	36.364	-0.011	-0.011	0.000	0.000	0.000	0.000
172	H	164	HIS	0	0.004	0.000	32.906	0.013	0.013	0.000	0.000	0.000	0.000
173	H	165	THR	0	0.006	0.000	33.486	-0.014	-0.014	0.000	0.000	0.000	0.000
174	H	166	PHE	0	-0.008	-0.003	32.907	0.006	0.006	0.000	0.000	0.000	0.000
175	H	167	PRO	0	-0.012	-0.006	29.354	-0.003	-0.003	0.000	0.000	0.000	0.000
176	H	168	ALA	0	0.021	0.007	31.270	-0.005	-0.005	0.000	0.000	0.000	0.000
177	H	169	VAL	0	-0.027	-0.003	32.111	-0.008	-0.008	0.000	0.000	0.000	0.000
178	H	170	LEU	0	-0.035	-0.019	31.252	0.002	0.002	0.000	0.000	0.000	0.000
179	H	171	GLN	0	-0.048	-0.035	34.232	-0.001	-0.001	0.000	0.000	0.000	0.000
180	H	172	SER	0	0.038	0.007	37.139	-0.007	-0.007	0.000	0.000	0.000	0.000
181	H	173	SER	0	-0.017	-0.004	39.150	-0.007	-0.007	0.000	0.000	0.000	0.000
182	H	174	GLY	0	0.012	0.011	36.076	-0.002	-0.002	0.000	0.000	0.000	0.000
183	H	175	LEU	0	-0.050	-0.023	35.765	0.001	0.001	0.000	0.000	0.000	0.000
184	H	176	TYR	0	0.009	-0.002	29.705	-0.006	-0.006	0.000	0.000	0.000	0.000
185	H	177	SER	0	0.021	0.001	35.914	0.007	0.007	0.000	0.000	0.000	0.000
186	H	178	LEU	0	0.019	0.045	33.777	-0.003	-0.003	0.000	0.000	0.000	0.000
187	H	179	SER	0	-0.010	-0.016	36.823	-0.002	-0.002	0.000	0.000	0.000	0.000
188	H	180	SER	0	-0.024	-0.004	37.291	0.006	0.006	0.000	0.000	0.000	0.000
189	H	181	VAL	0	0.007	-0.007	38.760	-0.004	-0.004	0.000	0.000	0.000	0.000
190	H	182	VAL	0	0.043	0.006	39.845	0.009	0.009	0.000	0.000	0.000	0.000
191	H	183	THR	0	-0.046	-0.016	42.211	-0.008	-0.008	0.000	0.000	0.000	0.000
192	H	184	VAL	0	-0.003	-0.001	44.525	0.007	0.007	0.000	0.000	0.000	0.000
193	H	185	PRO	0	0.031	0.003	47.334	-0.005	-0.005	0.000	0.000	0.000	0.000
194	H	186	SER	0	0.058	-0.004	50.668	-0.002	-0.002	0.000	0.000	0.000	0.000
195	H	187	SER	0	-0.014	-0.006	53.420	-0.002	-0.002	0.000	0.000	0.000	0.000
196	H	188	SER	0	-0.024	-0.013	51.741	-0.001	-0.001	0.000	0.000	0.000	0.000
197	H	189	LEU	0	0.017	0.010	51.315	0.000	0.000	0.000	0.000	0.000	0.000
198	H	190	GLY	0	0.013	0.018	54.251	-0.002	-0.002	0.000	0.000	0.000	0.000
199	H	191	THR	0	-0.045	-0.022	55.858	-0.001	-0.001	0.000	0.000	0.000	0.000
200	H	192	GLN	0	-0.043	-0.017	49.738	0.003	0.003	0.000	0.000	0.000	0.000
201	H	193	THR	0	-0.017	0.002	51.536	-0.002	-0.002	0.000	0.000	0.000	0.000
202	H	194	TYR	0	0.052	0.013	46.665	0.007	0.007	0.000	0.000	0.000	0.000
203	H	195	THR	0	0.002	-0.006	45.632	-0.008	-0.008	0.000	0.000	0.000	0.000
204	H	197	ASN	0	0.016	-0.018	39.986	0.000	0.000	0.000	0.000	0.000	0.000
205	H	198	VAL	0	0.013	0.005	38.364	0.006	0.006	0.000	0.000	0.000	0.000
206	H	199	ASN	0	-0.031	-0.026	35.090	-0.010	-0.010	0.000	0.000	0.000	0.000
207	H	200	HIS	0	0.059	0.043	34.810	0.007	0.007	0.000	0.000	0.000	0.000
208	H	201	LYS	1	0.987	0.973	31.178	-0.110	-0.110	0.000	0.000	0.000	0.000
209	H	202	PRO	0	0.004	0.029	32.023	-0.003	-0.003	0.000	0.000	0.000	0.000
210	H	203	SER	0	0.001	-0.025	34.454	-0.007	-0.007	0.000	0.000	0.000	0.000
211	H	204	ASN	0	-0.096	-0.042	37.176	0.011	0.011	0.000	0.000	0.000	0.000
212	H	205	THR	0	0.028	0.021	38.795	0.000	0.000	0.000	0.000	0.000	0.000
213	H	206	LYS	1	0.927	0.956	38.017	-0.070	-0.070	0.000	0.000	0.000	0.000
214	H	207	VAL	0	0.001	-0.001	41.437	-0.005	-0.005	0.000	0.000	0.000	0.000
215	H	208	ASP	-1	-0.829	-0.890	42.990	0.067	0.067	0.000	0.000	0.000	0.000
216	H	209	LYS	1	0.896	0.948	45.206	-0.028	-0.028	0.000	0.000	0.000	0.000
217	H	210	ARG	1	0.966	0.984	46.948	-0.038	-0.038	0.000	0.000	0.000	0.000
218	H	211	VAL	0	-0.038	-0.031	46.598	-0.005	-0.005	0.000	0.000	0.000	0.000
219	H	212	GLU	-1	-0.960	-0.977	49.883	0.037	0.037	0.000	0.000	0.000	0.000
220	H	213	LEU	0	0.003	0.001	53.240	-0.003	-0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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