FMO DATABASE

FMODB ID: 49GVN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2245167.159557
FMO2-HF: Nuclear repulsion	2159618.58492
FMO2-HF: Total energy	-85548.574637
FMO2-MP2: Total energy	-85797.857976

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.
-17.052	-16.179	12.674	-5.73	-7.817	-0.04

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 : 0.018 / q_NPA : 0.007

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	-0.005	-0.007	1.854	-20.953	-20.395	12.676	-5.602	-7.632	-0.040
4	H	4	LEU	0	0.021	0.014	4.218	1.952	2.102	0.000	-0.052	-0.098	0.000
5	H	5	VAL	0	-0.024	-0.008	7.555	0.280	0.280	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.000	0.012	10.018	0.021	0.021	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.056	-0.032	13.645	0.157	0.157	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.057	0.022	17.141	-0.034	-0.034	0.000	0.000	0.000	0.000
9	H	9	GLY	0	-0.010	0.004	19.940	0.031	0.031	0.000	0.000	0.000	0.000
10	H	10	GLY	0	0.010	-0.001	21.586	0.021	0.021	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.047	-0.025	24.675	0.000	0.000	0.000	0.000	0.000	0.000
12	H	12	VAL	0	-0.005	0.008	28.160	0.007	0.007	0.000	0.000	0.000	0.000
13	H	13	GLN	0	0.008	0.000	30.913	0.010	0.010	0.000	0.000	0.000	0.000
14	H	14	PRO	0	-0.014	-0.025	33.790	-0.015	-0.015	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.006	0.009	34.579	0.012	0.012	0.000	0.000	0.000	0.000
16	H	16	GLY	0	-0.001	0.008	32.836	-0.006	-0.006	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.029	-0.028	29.845	-0.007	-0.007	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.002	0.001	24.329	0.009	0.009	0.000	0.000	0.000	0.000
19	H	19	ARG	1	0.927	0.954	20.647	0.712	0.712	0.000	0.000	0.000	0.000
20	H	20	LEU	0	-0.015	0.026	18.870	-0.025	-0.025	0.000	0.000	0.000	0.000
21	H	21	SER	0	0.028	-0.009	17.329	0.046	0.046	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.079	-0.024	12.260	-0.061	-0.061	0.000	0.000	0.000	0.000
23	H	23	VAL	0	0.004	0.021	11.277	0.150	0.150	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.013	0.014	8.899	-0.358	-0.358	0.000	0.000	0.000	0.000
25	H	25	SER	0	0.017	-0.002	4.980	1.133	1.133	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.026	0.008	4.284	-1.841	-1.795	-0.001	-0.068	0.023	0.000
27	H	27	PHE	0	-0.014	-0.012	5.042	0.911	1.030	-0.001	-0.008	-0.110	0.000
28	H	28	THR	0	0.045	0.026	8.383	-0.014	-0.014	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.030	0.012	12.109	0.182	0.182	0.000	0.000	0.000	0.000
30	H	30	ASN	0	-0.005	-0.002	13.572	0.033	0.033	0.000	0.000	0.000	0.000
31	H	31	ASN	0	0.012	0.007	15.044	0.167	0.167	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.002	0.006	11.502	-0.027	-0.027	0.000	0.000	0.000	0.000
33	H	33	TRP	0	0.067	0.046	16.095	0.019	0.019	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.058	-0.010	11.607	-0.276	-0.276	0.000	0.000	0.000	0.000
35	H	35	SER	0	0.061	-0.019	15.334	0.210	0.210	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.059	-0.033	15.595	-0.191	-0.191	0.000	0.000	0.000	0.000
37	H	37	VAL	0	0.003	0.002	16.483	0.095	0.095	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.768	0.856	17.916	0.396	0.396	0.000	0.000	0.000	0.000
39	H	39	GLN	0	-0.004	0.000	18.046	-0.020	-0.020	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.035	0.024	20.722	0.016	0.016	0.000	0.000	0.000	0.000
41	H	41	PRO	0	-0.003	-0.023	23.613	0.011	0.011	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.000	0.007	23.894	0.012	0.012	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.934	0.978	23.944	0.237	0.237	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.054	0.029	22.110	-0.009	-0.009	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.016	-0.012	16.645	-0.008	-0.008	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.790	-0.874	20.883	-0.376	-0.376	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.016	-0.013	19.333	-0.014	-0.014	0.000	0.000	0.000	0.000
48	H	48	VAL	0	-0.025	-0.016	20.935	0.056	0.056	0.000	0.000	0.000	0.000
49	H	49	ALA	0	0.034	-0.003	21.195	0.058	0.058	0.000	0.000	0.000	0.000
50	H	50	ASN	0	-0.068	-0.035	19.499	-0.031	-0.031	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.035	-0.005	19.227	0.076	0.076	0.000	0.000	0.000	0.000
52	H	52	LYS	1	0.956	1.002	19.692	0.502	0.502	0.000	0.000	0.000	0.000
53	H	52	GLN	0	0.002	-0.012	19.151	0.047	0.047	0.000	0.000	0.000	0.000
54	H	53	ASP	-1	-0.802	-0.909	20.371	-0.665	-0.665	0.000	0.000	0.000	0.000
55	H	54	GLY	0	-0.036	-0.013	22.950	0.012	0.012	0.000	0.000	0.000	0.000
56	H	55	ASN	0	-0.079	-0.050	23.769	0.039	0.039	0.000	0.000	0.000	0.000
57	H	56	ASP	-1	-0.840	-0.903	25.848	-0.489	-0.489	0.000	0.000	0.000	0.000
58	H	57	LYS	1	0.826	0.907	24.490	0.545	0.545	0.000	0.000	0.000	0.000
59	H	58	TYR	0	-0.041	-0.021	24.618	0.063	0.063	0.000	0.000	0.000	0.000
60	H	59	TYR	0	0.035	0.007	24.622	-0.066	-0.066	0.000	0.000	0.000	0.000
61	H	60	VAL	0	0.029	0.030	25.852	0.034	0.034	0.000	0.000	0.000	0.000
62	H	61	ASP	-1	-0.800	-0.913	27.658	-0.337	-0.337	0.000	0.000	0.000	0.000
63	H	62	SER	0	-0.016	0.005	28.435	0.007	0.007	0.000	0.000	0.000	0.000
64	H	63	VAL	0	-0.008	-0.009	25.949	0.009	0.009	0.000	0.000	0.000	0.000
65	H	64	LYS	1	0.846	0.932	29.389	0.353	0.353	0.000	0.000	0.000	0.000
66	H	65	GLY	0	0.006	0.013	31.111	0.023	0.023	0.000	0.000	0.000	0.000
67	H	66	ARG	1	0.724	0.828	29.771	0.347	0.347	0.000	0.000	0.000	0.000
68	H	67	PHE	0	0.009	-0.009	24.989	-0.010	-0.010	0.000	0.000	0.000	0.000
69	H	68	THR	0	-0.038	-0.026	26.446	0.022	0.022	0.000	0.000	0.000	0.000
70	H	69	ILE	0	0.018	0.030	19.481	-0.024	-0.024	0.000	0.000	0.000	0.000
71	H	70	SER	0	-0.029	-0.025	21.840	0.048	0.048	0.000	0.000	0.000	0.000
72	H	71	ARG	1	0.830	0.907	16.784	1.122	1.122	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.815	-0.901	18.924	-0.758	-0.758	0.000	0.000	0.000	0.000
74	H	73	ASN	0	0.049	0.003	17.543	-0.230	-0.230	0.000	0.000	0.000	0.000
75	H	74	ALA	0	-0.017	0.013	17.142	-0.069	-0.069	0.000	0.000	0.000	0.000
76	H	75	LYS	1	0.860	0.914	16.435	0.818	0.818	0.000	0.000	0.000	0.000
77	H	76	ASN	0	-0.007	0.016	12.287	-0.096	-0.096	0.000	0.000	0.000	0.000
78	H	77	SER	0	0.005	-0.003	13.301	-0.237	-0.237	0.000	0.000	0.000	0.000
79	H	78	LEU	0	-0.006	-0.003	14.799	0.109	0.109	0.000	0.000	0.000	0.000
80	H	79	PHE	0	-0.029	-0.032	17.048	-0.024	-0.024	0.000	0.000	0.000	0.000
81	H	80	LEU	0	0.013	0.006	19.798	0.019	0.019	0.000	0.000	0.000	0.000
82	H	81	GLN	0	-0.012	-0.002	22.091	-0.004	-0.004	0.000	0.000	0.000	0.000
83	H	82	MET	0	-0.028	-0.006	23.495	-0.007	-0.007	0.000	0.000	0.000	0.000
84	H	82	ASN	0	0.057	0.020	27.206	0.017	0.017	0.000	0.000	0.000	0.000
85	H	82	SER	0	0.013	0.006	31.018	0.006	0.006	0.000	0.000	0.000	0.000
86	H	82	LEU	0	-0.009	0.014	27.073	0.002	0.002	0.000	0.000	0.000	0.000
87	H	83	ARG	1	0.892	0.931	30.905	0.265	0.265	0.000	0.000	0.000	0.000
88	H	84	ALA	0	0.052	0.033	30.819	-0.015	-0.015	0.000	0.000	0.000	0.000
89	H	85	GLU	-1	-0.819	-0.912	30.256	-0.247	-0.247	0.000	0.000	0.000	0.000
90	H	86	ASP	-1	-0.764	-0.832	27.110	-0.378	-0.378	0.000	0.000	0.000	0.000
91	H	87	THR	0	-0.038	-0.016	25.783	-0.039	-0.039	0.000	0.000	0.000	0.000
92	H	88	ALA	0	-0.003	-0.009	22.053	0.018	0.018	0.000	0.000	0.000	0.000
93	H	89	VAL	0	-0.022	0.006	16.485	-0.008	-0.008	0.000	0.000	0.000	0.000
94	H	90	TYR	0	0.003	-0.013	18.211	-0.022	-0.022	0.000	0.000	0.000	0.000
95	H	91	PHE	0	0.014	-0.018	12.708	-0.056	-0.056	0.000	0.000	0.000	0.000
96	H	93	ALA	0	0.031	-0.002	11.014	-0.295	-0.295	0.000	0.000	0.000	0.000
97	H	94	ARG	1	0.805	0.872	8.684	2.889	2.889	0.000	0.000	0.000	0.000
98	H	95	GLU	-1	-0.786	-0.862	11.974	-0.969	-0.969	0.000	0.000	0.000	0.000
99	H	96	PHE	0	-0.029	-0.020	13.306	-0.009	-0.009	0.000	0.000	0.000	0.000
100	H	97	SER	0	0.014	-0.022	15.278	0.093	0.093	0.000	0.000	0.000	0.000
101	H	98	SER	0	-0.039	-0.030	18.444	0.009	0.009	0.000	0.000	0.000	0.000
102	H	99	TYR	0	-0.041	-0.015	19.908	0.063	0.063	0.000	0.000	0.000	0.000
103	H	100	THR	0	-0.010	-0.012	22.644	0.032	0.032	0.000	0.000	0.000	0.000
104	H	100	ASP	-1	-0.885	-0.948	25.486	-0.236	-0.236	0.000	0.000	0.000	0.000
105	H	100	HIS	0	-0.032	-0.011	28.711	0.013	0.013	0.000	0.000	0.000	0.000
106	H	100	LEU	0	-0.006	0.011	32.136	0.017	0.017	0.000	0.000	0.000	0.000
107	H	100	GLU	-1	-0.939	-0.972	34.163	-0.147	-0.147	0.000	0.000	0.000	0.000
108	H	100	TYR	0	-0.117	-0.062	31.628	-0.001	-0.001	0.000	0.000	0.000	0.000
109	H	100	TYR	0	0.018	0.015	27.662	0.005	0.005	0.000	0.000	0.000	0.000
110	H	100	TYR	0	-0.032	-0.018	26.677	-0.001	-0.001	0.000	0.000	0.000	0.000
111	H	100	ASP	-1	-0.768	-0.852	22.581	-0.606	-0.606	0.000	0.000	0.000	0.000
112	H	100	TYR	0	-0.030	0.005	22.401	-0.014	-0.014	0.000	0.000	0.000	0.000
113	H	100	TYR	0	-0.036	-0.043	18.296	-0.078	-0.078	0.000	0.000	0.000	0.000
114	H	100	TYR	0	-0.010	-0.006	16.426	0.058	0.058	0.000	0.000	0.000	0.000
115	H	100	MET	0	-0.017	-0.012	13.404	-0.096	-0.096	0.000	0.000	0.000	0.000
116	H	101	ASP	-1	-0.755	-0.836	10.824	-2.088	-2.088	0.000	0.000	0.000	0.000
117	H	102	VAL	0	-0.029	-0.004	5.166	-0.496	-0.496	0.000	0.000	0.000	0.000
118	H	103	TRP	0	0.014	-0.012	7.196	0.583	0.583	0.000	0.000	0.000	0.000
119	H	104	GLY	0	0.021	0.012	7.133	-0.704	-0.704	0.000	0.000	0.000	0.000
120	H	105	LYS	1	0.920	0.949	8.938	1.260	1.260	0.000	0.000	0.000	0.000
121	H	106	GLY	0	0.049	0.032	10.178	0.221	0.221	0.000	0.000	0.000	0.000
122	H	107	THR	0	-0.067	-0.048	13.873	0.046	0.046	0.000	0.000	0.000	0.000
123	H	108	THR	0	-0.005	-0.001	17.125	-0.015	-0.015	0.000	0.000	0.000	0.000
124	H	109	VAL	0	-0.004	0.013	20.393	-0.005	-0.005	0.000	0.000	0.000	0.000
125	H	110	THR	0	-0.007	-0.006	23.589	0.023	0.023	0.000	0.000	0.000	0.000
126	H	111	VAL	0	0.005	0.012	26.970	0.000	0.000	0.000	0.000	0.000	0.000
127	H	112	SER	0	0.017	-0.002	30.424	0.014	0.014	0.000	0.000	0.000	0.000
128	H	113	SER	0	0.045	0.013	33.622	-0.006	-0.006	0.000	0.000	0.000	0.000
129	H	114	ALA	0	-0.037	0.007	35.426	0.010	0.010	0.000	0.000	0.000	0.000
130	H	115	SER	0	0.022	0.000	36.458	-0.013	-0.013	0.000	0.000	0.000	0.000
131	H	116	THR	0	-0.039	-0.021	36.369	0.004	0.004	0.000	0.000	0.000	0.000
132	H	117	LYS	1	0.831	0.921	37.847	0.068	0.068	0.000	0.000	0.000	0.000
133	H	118	GLY	0	0.075	0.042	38.696	0.000	0.000	0.000	0.000	0.000	0.000
134	H	119	PRO	0	-0.052	-0.020	38.681	-0.001	-0.001	0.000	0.000	0.000	0.000
135	H	120	SER	0	0.008	0.001	40.936	0.001	0.001	0.000	0.000	0.000	0.000
136	H	121	VAL	0	-0.011	-0.011	41.983	0.001	0.001	0.000	0.000	0.000	0.000
137	H	122	PHE	0	-0.004	-0.005	44.467	0.000	0.000	0.000	0.000	0.000	0.000
138	H	123	PRO	0	-0.011	-0.002	45.816	0.003	0.003	0.000	0.000	0.000	0.000
139	H	124	LEU	0	-0.039	-0.019	43.672	-0.003	-0.003	0.000	0.000	0.000	0.000
140	H	125	ALA	0	0.043	0.021	47.860	0.005	0.005	0.000	0.000	0.000	0.000
141	H	126	PRO	0	-0.019	0.007	50.531	-0.001	-0.001	0.000	0.000	0.000	0.000
142	H	134	GLY	0	0.090	0.047	53.330	0.000	0.000	0.000	0.000	0.000	0.000
143	H	135	THR	0	-0.094	-0.048	47.760	-0.002	-0.002	0.000	0.000	0.000	0.000
144	H	136	ALA	0	0.025	0.025	49.560	-0.003	-0.003	0.000	0.000	0.000	0.000
145	H	137	ALA	0	0.002	-0.002	45.150	0.005	0.005	0.000	0.000	0.000	0.000
146	H	138	LEU	0	0.010	0.021	45.866	-0.005	-0.005	0.000	0.000	0.000	0.000
147	H	139	GLY	0	0.042	-0.006	43.693	0.005	0.005	0.000	0.000	0.000	0.000
148	H	140	CYS	0	-0.078	0.005	41.722	0.001	0.001	0.000	0.000	0.000	0.000
149	H	141	LEU	0	0.030	0.039	41.121	0.001	0.001	0.000	0.000	0.000	0.000
150	H	142	VAL	0	-0.035	-0.023	37.904	-0.002	-0.002	0.000	0.000	0.000	0.000
151	H	143	LYS	1	0.986	0.983	38.992	0.041	0.041	0.000	0.000	0.000	0.000
152	H	144	ASP	-1	-0.813	-0.916	39.826	-0.066	-0.066	0.000	0.000	0.000	0.000
153	H	145	TYR	0	-0.045	-0.033	32.997	0.003	0.003	0.000	0.000	0.000	0.000
154	H	146	PHE	0	0.033	0.018	32.285	-0.007	-0.007	0.000	0.000	0.000	0.000
155	H	147	PRO	0	0.035	0.020	30.535	0.004	0.004	0.000	0.000	0.000	0.000
156	H	148	GLU	-1	-0.769	-0.873	29.077	-0.040	-0.040	0.000	0.000	0.000	0.000
157	H	149	PRO	0	-0.052	-0.022	28.385	-0.015	-0.015	0.000	0.000	0.000	0.000
158	H	150	VAL	0	0.001	-0.005	30.476	-0.001	-0.001	0.000	0.000	0.000	0.000
159	H	151	THR	0	-0.042	-0.018	31.459	0.007	0.007	0.000	0.000	0.000	0.000
160	H	152	VAL	0	-0.007	-0.016	33.992	-0.007	-0.007	0.000	0.000	0.000	0.000
161	H	153	SER	0	-0.012	0.006	35.943	0.010	0.010	0.000	0.000	0.000	0.000
162	H	154	TRP	0	0.015	0.008	38.373	-0.010	-0.010	0.000	0.000	0.000	0.000
163	H	155	ASN	0	0.023	-0.004	41.808	0.003	0.003	0.000	0.000	0.000	0.000
164	H	156	SER	0	-0.006	-0.008	42.351	0.002	0.002	0.000	0.000	0.000	0.000
165	H	157	GLY	0	-0.002	0.009	39.560	0.003	0.003	0.000	0.000	0.000	0.000
166	H	158	ALA	0	-0.040	-0.013	40.427	0.009	0.009	0.000	0.000	0.000	0.000
167	H	159	LEU	0	-0.021	-0.004	41.927	0.002	0.002	0.000	0.000	0.000	0.000
168	H	160	THR	0	0.005	-0.004	37.008	-0.002	-0.002	0.000	0.000	0.000	0.000
169	H	161	SER	0	0.035	0.007	38.005	0.006	0.006	0.000	0.000	0.000	0.000
170	H	162	GLY	0	0.035	0.014	39.305	-0.007	-0.007	0.000	0.000	0.000	0.000
171	H	163	VAL	0	-0.036	-0.003	37.138	-0.009	-0.009	0.000	0.000	0.000	0.000
172	H	164	HIS	0	0.011	0.007	32.780	0.015	0.015	0.000	0.000	0.000	0.000
173	H	165	THR	0	-0.005	-0.003	33.770	-0.012	-0.012	0.000	0.000	0.000	0.000
174	H	166	PHE	0	-0.003	0.012	32.935	0.007	0.007	0.000	0.000	0.000	0.000
175	H	167	PRO	0	0.022	-0.007	29.126	-0.006	-0.006	0.000	0.000	0.000	0.000
176	H	168	ALA	0	0.001	0.010	31.109	-0.001	-0.001	0.000	0.000	0.000	0.000
177	H	169	VAL	0	-0.014	-0.001	31.774	-0.007	-0.007	0.000	0.000	0.000	0.000
178	H	170	LEU	0	-0.019	-0.015	30.841	-0.001	-0.001	0.000	0.000	0.000	0.000
179	H	171	GLN	0	-0.063	-0.030	33.830	0.006	0.006	0.000	0.000	0.000	0.000
180	H	172	SER	0	0.028	-0.004	36.999	-0.009	-0.009	0.000	0.000	0.000	0.000
181	H	173	SER	0	-0.013	0.006	38.943	-0.007	-0.007	0.000	0.000	0.000	0.000
182	H	174	GLY	0	0.008	0.008	35.868	-0.004	-0.004	0.000	0.000	0.000	0.000
183	H	175	LEU	0	-0.053	-0.021	35.559	-0.006	-0.006	0.000	0.000	0.000	0.000
184	H	176	TYR	0	0.016	0.005	29.037	-0.003	-0.003	0.000	0.000	0.000	0.000
185	H	177	SER	0	0.026	0.006	35.501	0.005	0.005	0.000	0.000	0.000	0.000
186	H	178	LEU	0	0.010	0.029	33.317	-0.001	-0.001	0.000	0.000	0.000	0.000
187	H	179	SER	0	-0.010	-0.025	36.650	-0.001	-0.001	0.000	0.000	0.000	0.000
188	H	180	SER	0	-0.011	0.005	37.187	0.006	0.006	0.000	0.000	0.000	0.000
189	H	181	VAL	0	0.009	-0.007	38.909	-0.006	-0.006	0.000	0.000	0.000	0.000
190	H	182	VAL	0	0.018	0.009	40.147	0.008	0.008	0.000	0.000	0.000	0.000
191	H	183	THR	0	-0.011	0.001	42.517	-0.006	-0.006	0.000	0.000	0.000	0.000
192	H	184	VAL	0	0.008	0.002	44.667	0.006	0.006	0.000	0.000	0.000	0.000
193	H	185	PRO	0	0.039	0.008	47.704	-0.003	-0.003	0.000	0.000	0.000	0.000
194	H	186	SER	0	0.034	0.010	51.113	-0.003	-0.003	0.000	0.000	0.000	0.000
195	H	187	SER	0	-0.016	-0.011	53.753	-0.003	-0.003	0.000	0.000	0.000	0.000
196	H	188	SER	0	-0.030	-0.016	51.839	-0.001	-0.001	0.000	0.000	0.000	0.000
197	H	189	LEU	0	0.020	0.008	51.126	-0.002	-0.002	0.000	0.000	0.000	0.000
198	H	190	GLY	0	0.003	0.012	54.418	-0.003	-0.003	0.000	0.000	0.000	0.000
199	H	191	THR	0	-0.048	-0.024	56.272	-0.001	-0.001	0.000	0.000	0.000	0.000
200	H	192	GLN	0	-0.046	-0.020	50.257	0.002	0.002	0.000	0.000	0.000	0.000
201	H	193	THR	0	0.005	0.006	52.199	-0.001	-0.001	0.000	0.000	0.000	0.000
202	H	194	TYR	0	0.077	0.026	46.887	0.006	0.006	0.000	0.000	0.000	0.000
203	H	195	THR	0	-0.022	-0.031	45.742	-0.007	-0.007	0.000	0.000	0.000	0.000
204	H	197	ASN	0	0.020	-0.009	40.383	0.000	0.000	0.000	0.000	0.000	0.000
205	H	198	VAL	0	0.003	0.000	38.534	0.003	0.003	0.000	0.000	0.000	0.000
206	H	199	ASN	0	-0.040	-0.037	34.765	-0.007	-0.007	0.000	0.000	0.000	0.000
207	H	200	HIS	0	0.040	0.024	34.453	0.007	0.007	0.000	0.000	0.000	0.000
208	H	201	LYS	1	1.006	0.995	31.524	0.003	0.003	0.000	0.000	0.000	0.000
209	H	202	PRO	0	-0.011	0.008	31.627	-0.005	-0.005	0.000	0.000	0.000	0.000
210	H	203	SER	0	0.001	-0.022	34.184	-0.006	-0.006	0.000	0.000	0.000	0.000
211	H	204	ASN	0	-0.073	-0.035	37.181	0.008	0.008	0.000	0.000	0.000	0.000
212	H	205	THR	0	0.026	0.028	38.850	0.007	0.007	0.000	0.000	0.000	0.000
213	H	206	LYS	1	0.918	0.942	38.915	0.001	0.001	0.000	0.000	0.000	0.000
214	H	207	VAL	0	-0.007	-0.007	41.888	-0.003	-0.003	0.000	0.000	0.000	0.000
215	H	208	ASP	-1	-0.835	-0.902	43.420	0.019	0.019	0.000	0.000	0.000	0.000
216	H	209	LYS	1	0.890	0.943	45.079	-0.003	-0.003	0.000	0.000	0.000	0.000
217	H	210	ARG	1	0.882	0.930	46.883	-0.015	-0.015	0.000	0.000	0.000	0.000
218	H	211	VAL	0	-0.043	-0.025	46.700	-0.005	-0.005	0.000	0.000	0.000	0.000
219	H	212	GLU	-1	-0.861	-0.918	50.014	0.019	0.019	0.000	0.000	0.000	0.000
220	H	213	LEU	0	0.033	0.019	53.187	-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)