FMO DATABASE

FMODB ID: JLR79

Calculation Name: 5CGY-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CGY

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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2280309.823387
FMO2-HF: Nuclear repulsion	2194772.911586
FMO2-HF: Total energy	-85536.911801
FMO2-MP2: Total energy	-85787.046559

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.
1.606	4.094	0.001	-0.949	-1.54	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 : 0.021 / q_NPA : 0.009

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	-0.033	-0.013	3.578	-1.182	0.688	-0.009	-0.695	-1.165	0.004
4	H	4	LEU	0	0.007	-0.012	5.464	0.533	0.533	0.000	0.000	0.000	0.000
5	H	5	VAL	0	0.002	0.001	8.832	-0.040	-0.040	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.009	-0.010	11.197	0.119	0.119	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.021	0.026	14.860	-0.029	-0.029	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.013	0.013	17.974	0.002	0.002	0.000	0.000	0.000	0.000
9	H	9	SER	0	-0.007	-0.009	20.430	0.016	0.016	0.000	0.000	0.000	0.000
10	H	10	GLU	-1	-0.925	-0.953	23.308	-0.256	-0.256	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.015	-0.002	26.280	0.012	0.012	0.000	0.000	0.000	0.000
12	H	12	LYS	1	0.886	0.943	28.934	0.191	0.191	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.999	1.005	32.228	0.134	0.134	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.031	0.015	35.126	-0.002	-0.002	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.027	-0.009	36.531	0.004	0.004	0.000	0.000	0.000	0.000
16	H	16	ALA	0	-0.036	-0.009	33.928	0.003	0.003	0.000	0.000	0.000	0.000
17	H	17	SER	0	0.010	-0.001	30.976	0.001	0.001	0.000	0.000	0.000	0.000
18	H	18	VAL	0	-0.024	-0.015	25.802	-0.005	-0.005	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.958	0.980	23.533	0.183	0.183	0.000	0.000	0.000	0.000
20	H	20	VAL	0	0.025	0.030	20.362	-0.016	-0.016	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.014	-0.024	17.809	0.012	0.012	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.035	0.001	13.762	-0.038	-0.038	0.000	0.000	0.000	0.000
23	H	23	LYS	1	0.899	0.953	10.635	0.630	0.630	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.043	0.027	9.381	-0.212	-0.212	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.061	-0.038	6.086	-0.220	-0.220	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.082	0.036	4.114	-0.868	-0.690	0.002	-0.114	-0.066	0.000
27	H	27	TYR	0	-0.001	0.007	3.652	0.992	1.432	0.008	-0.140	-0.309	-0.001
28	H	28	SER	0	0.000	-0.002	6.272	-0.347	-0.347	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.053	0.017	9.993	-0.075	-0.075	0.000	0.000	0.000	0.000
30	H	30	THR	0	0.031	0.001	11.911	-0.021	-0.021	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.023	-0.002	12.169	0.001	0.001	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.037	-0.024	10.115	0.054	0.054	0.000	0.000	0.000	0.000
33	H	33	SER	0	-0.029	0.019	13.442	-0.046	-0.046	0.000	0.000	0.000	0.000
34	H	34	ILE	0	-0.037	-0.008	12.909	-0.014	-0.014	0.000	0.000	0.000	0.000
35	H	35	ASN	0	0.012	0.003	15.577	0.020	0.020	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.021	0.002	16.972	-0.065	-0.065	0.000	0.000	0.000	0.000
37	H	37	VAL	0	0.021	0.009	19.094	0.031	0.031	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.880	0.953	20.499	0.082	0.082	0.000	0.000	0.000	0.000
39	H	39	GLN	0	-0.011	-0.009	22.464	0.003	0.003	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.028	0.020	24.372	-0.017	-0.017	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.009	-0.017	27.687	0.003	0.003	0.000	0.000	0.000	0.000
42	H	42	GLY	0	-0.021	0.006	28.904	0.010	0.010	0.000	0.000	0.000	0.000
43	H	43	GLN	0	-0.028	-0.006	28.977	0.014	0.014	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.028	0.024	26.178	-0.011	-0.011	0.000	0.000	0.000	0.000
45	H	45	PRO	0	-0.026	-0.033	21.820	-0.001	-0.001	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.872	-0.939	24.145	-0.076	-0.076	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.008	-0.005	20.131	-0.016	-0.016	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.033	-0.018	22.862	-0.002	-0.002	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.037	0.009	22.697	0.009	0.009	0.000	0.000	0.000	0.000
50	H	50	TRP	0	-0.048	-0.010	19.434	-0.014	-0.014	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.037	-0.020	18.966	-0.004	-0.004	0.000	0.000	0.000	0.000
52	H	52	ASP	-1	-0.774	-0.896	18.963	0.125	0.125	0.000	0.000	0.000	0.000
53	H	53	THR	0	-0.056	-0.038	15.044	-0.008	-0.008	0.000	0.000	0.000	0.000
54	H	54	ASN	0	-0.069	-0.030	18.154	-0.008	-0.008	0.000	0.000	0.000	0.000
55	H	55	THR	0	-0.036	-0.026	19.802	-0.020	-0.020	0.000	0.000	0.000	0.000
56	H	56	GLY	0	0.007	0.012	21.921	-0.013	-0.013	0.000	0.000	0.000	0.000
57	H	57	ASN	0	-0.012	-0.012	23.155	-0.024	-0.024	0.000	0.000	0.000	0.000
58	H	58	PRO	0	-0.021	-0.004	23.815	0.006	0.006	0.000	0.000	0.000	0.000
59	H	59	THR	0	-0.002	0.000	24.421	0.009	0.009	0.000	0.000	0.000	0.000
60	H	60	TYR	0	-0.003	0.004	25.004	-0.011	-0.011	0.000	0.000	0.000	0.000
61	H	61	ALA	0	0.028	0.012	26.628	0.010	0.010	0.000	0.000	0.000	0.000
62	H	62	GLN	0	0.017	-0.007	28.244	-0.001	-0.001	0.000	0.000	0.000	0.000
63	H	63	ASP	-1	-0.905	-0.949	30.797	-0.044	-0.044	0.000	0.000	0.000	0.000
64	H	64	PHE	0	-0.071	-0.042	27.794	-0.011	-0.011	0.000	0.000	0.000	0.000
65	H	65	ALA	0	-0.004	0.007	30.100	-0.005	-0.005	0.000	0.000	0.000	0.000
66	H	66	GLY	0	0.014	0.000	31.673	0.003	0.003	0.000	0.000	0.000	0.000
67	H	67	ARG	1	0.731	0.845	32.715	0.092	0.092	0.000	0.000	0.000	0.000
68	H	68	PHE	0	-0.003	0.001	27.106	-0.012	-0.012	0.000	0.000	0.000	0.000
69	H	69	VAL	0	0.017	0.014	26.735	0.011	0.011	0.000	0.000	0.000	0.000
70	H	70	PHE	0	-0.004	-0.001	22.235	-0.024	-0.024	0.000	0.000	0.000	0.000
71	H	71	SER	0	-0.030	-0.015	22.447	0.012	0.012	0.000	0.000	0.000	0.000
72	H	72	LEU	0	0.020	-0.004	18.152	-0.022	-0.022	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.824	-0.882	19.136	-0.141	-0.141	0.000	0.000	0.000	0.000
74	H	74	THR	0	0.010	-0.011	17.424	-0.037	-0.037	0.000	0.000	0.000	0.000
75	H	75	SER	0	-0.047	-0.020	16.911	0.009	0.009	0.000	0.000	0.000	0.000
76	H	76	VAL	0	0.012	0.010	16.009	-0.021	-0.021	0.000	0.000	0.000	0.000
77	H	77	THR	0	-0.054	-0.018	11.503	-0.106	-0.106	0.000	0.000	0.000	0.000
78	H	78	THR	0	-0.014	-0.005	13.144	-0.114	-0.114	0.000	0.000	0.000	0.000
79	H	79	ALA	0	0.004	0.014	15.644	0.066	0.066	0.000	0.000	0.000	0.000
80	H	80	TYR	0	-0.036	-0.046	17.569	-0.049	-0.049	0.000	0.000	0.000	0.000
81	H	81	LEU	0	0.026	0.025	20.476	0.030	0.030	0.000	0.000	0.000	0.000
82	H	82	GLN	0	-0.044	-0.020	22.795	-0.020	-0.020	0.000	0.000	0.000	0.000
83	H	83	ILE	0	0.012	0.023	26.191	0.015	0.015	0.000	0.000	0.000	0.000
84	H	84	SER	0	0.016	-0.007	29.073	-0.007	-0.007	0.000	0.000	0.000	0.000
85	H	85	SER	0	-0.038	-0.022	32.708	0.005	0.005	0.000	0.000	0.000	0.000
86	H	86	LEU	0	-0.018	-0.002	29.707	0.005	0.005	0.000	0.000	0.000	0.000
87	H	87	LYS	1	0.953	0.963	33.706	0.087	0.087	0.000	0.000	0.000	0.000
88	H	88	ALA	0	0.069	0.021	33.691	-0.007	-0.007	0.000	0.000	0.000	0.000
89	H	89	GLY	0	0.004	-0.010	33.336	-0.007	-0.007	0.000	0.000	0.000	0.000
90	H	90	ASP	-1	-0.735	-0.827	29.996	-0.109	-0.109	0.000	0.000	0.000	0.000
91	H	91	THR	0	-0.024	0.019	28.595	-0.016	-0.016	0.000	0.000	0.000	0.000
92	H	92	ALA	0	-0.005	0.002	25.494	0.011	0.011	0.000	0.000	0.000	0.000
93	H	93	VAL	0	-0.003	0.020	19.902	-0.016	-0.016	0.000	0.000	0.000	0.000
94	H	94	TYR	0	-0.012	-0.048	21.034	0.032	0.032	0.000	0.000	0.000	0.000
95	H	95	TYR	0	0.032	0.025	15.748	-0.048	-0.048	0.000	0.000	0.000	0.000
96	H	97	ALA	0	0.046	0.011	12.774	-0.067	-0.067	0.000	0.000	0.000	0.000
97	H	98	THR	0	0.012	0.009	8.994	0.068	0.068	0.000	0.000	0.000	0.000
98	H	99	TYR	0	0.003	-0.029	10.321	-0.022	-0.022	0.000	0.000	0.000	0.000
99	H	100	TYR	0	0.023	0.008	5.712	-0.030	-0.030	0.000	0.000	0.000	0.000
100	H	101	VAL	0	-0.010	-0.013	5.541	0.064	0.064	0.000	0.000	0.000	0.000
101	H	102	ASP	-1	-0.902	-0.943	5.853	2.402	2.402	0.000	0.000	0.000	0.000
102	H	103	LEU	0	-0.096	-0.049	8.233	-0.093	-0.093	0.000	0.000	0.000	0.000
103	H	104	TRP	0	-0.061	-0.043	11.016	-0.128	-0.128	0.000	0.000	0.000	0.000
104	H	105	GLY	0	-0.034	-0.018	13.122	-0.042	-0.042	0.000	0.000	0.000	0.000
105	H	106	SER	0	0.001	-0.001	11.916	0.067	0.067	0.000	0.000	0.000	0.000
106	H	107	TYR	0	0.062	0.030	13.305	-0.005	-0.005	0.000	0.000	0.000	0.000
107	H	108	ARG	1	0.849	0.933	14.861	-0.363	-0.363	0.000	0.000	0.000	0.000
108	H	109	GLN	0	0.053	0.030	15.690	-0.038	-0.038	0.000	0.000	0.000	0.000
109	H	110	ASP	-1	-0.799	-0.869	18.061	0.162	0.162	0.000	0.000	0.000	0.000
110	H	111	TYR	0	0.034	0.003	18.469	-0.008	-0.008	0.000	0.000	0.000	0.000
111	H	112	TYR	0	-0.024	-0.014	16.779	-0.021	-0.021	0.000	0.000	0.000	0.000
112	H	113	GLY	0	-0.005	0.019	13.808	0.024	0.024	0.000	0.000	0.000	0.000
113	H	114	MET	0	-0.049	-0.052	14.409	-0.074	-0.074	0.000	0.000	0.000	0.000
114	H	115	ASP	-1	-0.783	-0.861	10.268	0.243	0.243	0.000	0.000	0.000	0.000
115	H	116	VAL	0	-0.032	-0.016	6.536	-0.047	-0.047	0.000	0.000	0.000	0.000
116	H	117	TRP	0	-0.027	-0.027	9.827	-0.011	-0.011	0.000	0.000	0.000	0.000
117	H	118	GLY	0	-0.002	-0.003	10.723	-0.135	-0.135	0.000	0.000	0.000	0.000
118	H	119	HIS	0	-0.011	-0.024	10.214	0.178	0.178	0.000	0.000	0.000	0.000
119	H	120	GLY	0	-0.009	0.008	14.030	0.064	0.064	0.000	0.000	0.000	0.000
120	H	121	THR	0	-0.038	-0.030	17.199	-0.037	-0.037	0.000	0.000	0.000	0.000
121	H	122	LEU	0	-0.033	-0.010	20.019	0.039	0.039	0.000	0.000	0.000	0.000
122	H	123	VAL	0	0.015	0.011	23.419	-0.004	-0.004	0.000	0.000	0.000	0.000
123	H	124	THR	0	-0.002	-0.012	26.308	0.016	0.016	0.000	0.000	0.000	0.000
124	H	125	VAL	0	-0.030	-0.022	29.714	0.000	0.000	0.000	0.000	0.000	0.000
125	H	126	SER	0	0.031	0.011	32.810	0.009	0.009	0.000	0.000	0.000	0.000
126	H	127	SER	0	-0.022	-0.021	35.402	-0.001	-0.001	0.000	0.000	0.000	0.000
127	H	128	ALA	0	-0.032	0.002	37.182	0.006	0.006	0.000	0.000	0.000	0.000
128	H	129	SER	0	-0.016	-0.012	37.678	-0.005	-0.005	0.000	0.000	0.000	0.000
129	H	130	THR	0	-0.028	-0.025	38.826	0.000	0.000	0.000	0.000	0.000	0.000
130	H	131	LYS	1	0.936	0.972	40.186	0.102	0.102	0.000	0.000	0.000	0.000
131	H	132	GLY	0	0.040	0.029	42.234	-0.005	-0.005	0.000	0.000	0.000	0.000
132	H	133	PRO	0	-0.049	-0.011	43.513	0.003	0.003	0.000	0.000	0.000	0.000
133	H	134	SER	0	-0.015	-0.010	45.365	0.005	0.005	0.000	0.000	0.000	0.000
134	H	135	VAL	0	0.002	0.000	47.539	-0.002	-0.002	0.000	0.000	0.000	0.000
135	H	136	PHE	0	-0.028	-0.021	49.423	0.004	0.004	0.000	0.000	0.000	0.000
136	H	137	PRO	0	0.014	0.011	50.506	-0.003	-0.003	0.000	0.000	0.000	0.000
137	H	138	LEU	0	-0.022	-0.001	47.210	0.001	0.001	0.000	0.000	0.000	0.000
138	H	139	ALA	0	0.049	0.019	51.847	0.000	0.000	0.000	0.000	0.000	0.000
139	H	140	PRO	0	0.001	0.025	54.460	0.001	0.001	0.000	0.000	0.000	0.000
140	H	141	SER	0	-0.021	-0.029	53.676	0.001	0.001	0.000	0.000	0.000	0.000
141	H	142	SER	0	0.021	-0.004	54.670	0.000	0.000	0.000	0.000	0.000	0.000
142	H	143	LYS	1	0.928	0.973	57.101	0.032	0.032	0.000	0.000	0.000	0.000
143	H	144	SER	0	0.041	0.033	60.546	0.000	0.000	0.000	0.000	0.000	0.000
144	H	145	THR	0	-0.072	-0.060	62.422	0.002	0.002	0.000	0.000	0.000	0.000
145	H	146	SER	0	0.051	0.047	61.194	0.001	0.001	0.000	0.000	0.000	0.000
146	H	147	GLY	0	0.053	0.015	61.182	-0.001	-0.001	0.000	0.000	0.000	0.000
147	H	148	GLY	0	0.000	0.010	57.632	-0.001	-0.001	0.000	0.000	0.000	0.000
148	H	149	THR	0	-0.029	-0.014	52.119	0.000	0.000	0.000	0.000	0.000	0.000
149	H	150	ALA	0	0.008	-0.002	53.887	0.001	0.001	0.000	0.000	0.000	0.000
150	H	151	ALA	0	0.013	0.016	49.653	-0.002	-0.002	0.000	0.000	0.000	0.000
151	H	152	LEU	0	0.002	0.015	51.429	0.002	0.002	0.000	0.000	0.000	0.000
152	H	153	GLY	0	0.036	0.002	48.823	-0.003	-0.003	0.000	0.000	0.000	0.000
153	H	154	CYS	0	-0.084	-0.004	47.819	0.002	0.002	0.000	0.000	0.000	0.000
154	H	155	LEU	0	0.024	0.021	44.871	-0.003	-0.003	0.000	0.000	0.000	0.000
155	H	156	VAL	0	-0.028	-0.017	43.066	0.002	0.002	0.000	0.000	0.000	0.000
156	H	157	LYS	1	0.975	0.974	43.167	0.073	0.073	0.000	0.000	0.000	0.000
157	H	158	ASP	-1	-0.881	-0.949	42.369	-0.092	-0.092	0.000	0.000	0.000	0.000
158	H	159	TYR	0	-0.051	-0.065	37.269	0.006	0.006	0.000	0.000	0.000	0.000
159	H	160	PHE	0	0.027	0.037	33.976	-0.005	-0.005	0.000	0.000	0.000	0.000
160	H	161	PRO	0	0.013	0.007	33.998	0.007	0.007	0.000	0.000	0.000	0.000
161	H	162	GLU	-1	-0.757	-0.857	32.980	-0.148	-0.148	0.000	0.000	0.000	0.000
162	H	163	PRO	0	-0.022	-0.013	34.154	-0.006	-0.006	0.000	0.000	0.000	0.000
163	H	164	VAL	0	0.014	-0.005	35.962	0.005	0.005	0.000	0.000	0.000	0.000
164	H	165	THR	0	-0.040	-0.019	38.632	-0.003	-0.003	0.000	0.000	0.000	0.000
165	H	166	VAL	0	-0.005	-0.020	40.801	0.004	0.004	0.000	0.000	0.000	0.000
166	H	167	SER	0	-0.020	0.003	43.506	-0.003	-0.003	0.000	0.000	0.000	0.000
167	H	168	TRP	0	0.023	0.001	46.120	0.004	0.004	0.000	0.000	0.000	0.000
168	H	169	ASN	0	0.003	-0.005	49.519	0.000	0.000	0.000	0.000	0.000	0.000
169	H	170	SER	0	-0.002	-0.014	50.481	0.001	0.001	0.000	0.000	0.000	0.000
170	H	171	GLY	0	-0.019	-0.006	47.683	-0.002	-0.002	0.000	0.000	0.000	0.000
171	H	172	ALA	0	-0.026	-0.002	48.532	0.000	0.000	0.000	0.000	0.000	0.000
172	H	173	LEU	0	-0.047	-0.010	50.222	0.002	0.002	0.000	0.000	0.000	0.000
173	H	174	THR	0	0.033	0.001	45.819	-0.002	-0.002	0.000	0.000	0.000	0.000
174	H	175	SER	0	0.006	-0.003	46.456	-0.001	-0.001	0.000	0.000	0.000	0.000
175	H	176	GLY	0	0.035	0.017	46.969	0.002	0.002	0.000	0.000	0.000	0.000
176	H	177	VAL	0	-0.037	-0.007	44.091	0.001	0.001	0.000	0.000	0.000	0.000
177	H	178	HIS	0	0.003	0.004	38.359	-0.005	-0.005	0.000	0.000	0.000	0.000
178	H	179	THR	0	0.003	-0.013	39.461	0.005	0.005	0.000	0.000	0.000	0.000
179	H	180	PHE	0	-0.023	-0.008	38.493	-0.004	-0.004	0.000	0.000	0.000	0.000
180	H	181	PRO	0	0.011	-0.007	33.536	-0.002	-0.002	0.000	0.000	0.000	0.000
181	H	182	ALA	0	-0.004	0.004	35.504	0.007	0.007	0.000	0.000	0.000	0.000
182	H	183	VAL	0	-0.009	0.005	34.806	-0.005	-0.005	0.000	0.000	0.000	0.000
183	H	184	LEU	0	-0.004	-0.005	31.487	-0.002	-0.002	0.000	0.000	0.000	0.000
184	H	185	GLN	0	-0.036	-0.022	35.193	0.006	0.006	0.000	0.000	0.000	0.000
185	H	186	SER	0	0.022	-0.012	36.317	-0.006	-0.006	0.000	0.000	0.000	0.000
186	H	187	SER	0	-0.005	0.000	37.406	-0.004	-0.004	0.000	0.000	0.000	0.000
187	H	188	GLY	0	0.044	0.008	35.484	-0.002	-0.002	0.000	0.000	0.000	0.000
188	H	189	LEU	0	-0.118	-0.045	36.340	-0.006	-0.006	0.000	0.000	0.000	0.000
189	H	190	TYR	0	0.043	0.010	31.484	-0.002	-0.002	0.000	0.000	0.000	0.000
190	H	191	SER	0	0.009	0.014	38.167	0.008	0.008	0.000	0.000	0.000	0.000
191	H	192	LEU	0	0.020	0.045	38.337	-0.002	-0.002	0.000	0.000	0.000	0.000
192	H	193	SER	0	0.014	-0.004	40.733	0.007	0.007	0.000	0.000	0.000	0.000
193	H	194	SER	0	-0.009	0.025	42.206	-0.002	-0.002	0.000	0.000	0.000	0.000
194	H	195	VAL	0	0.041	-0.001	44.372	0.004	0.004	0.000	0.000	0.000	0.000
195	H	196	VAL	0	0.000	0.011	46.418	-0.002	-0.002	0.000	0.000	0.000	0.000
196	H	197	THR	0	-0.027	-0.015	47.768	0.003	0.003	0.000	0.000	0.000	0.000
197	H	198	VAL	0	-0.010	-0.015	50.237	0.000	0.000	0.000	0.000	0.000	0.000
198	H	199	PRO	0	0.069	0.027	53.820	0.001	0.001	0.000	0.000	0.000	0.000
199	H	200	SER	0	-0.002	-0.012	57.028	0.000	0.000	0.000	0.000	0.000	0.000
200	H	201	SER	0	0.023	0.009	58.737	0.000	0.000	0.000	0.000	0.000	0.000
201	H	202	SER	0	0.015	0.020	57.905	0.001	0.001	0.000	0.000	0.000	0.000
202	H	203	LEU	0	-0.031	-0.023	55.920	-0.001	-0.001	0.000	0.000	0.000	0.000
203	H	204	GLY	0	0.011	0.004	59.571	0.002	0.002	0.000	0.000	0.000	0.000
204	H	205	THR	0	-0.090	-0.039	61.720	0.001	0.001	0.000	0.000	0.000	0.000
205	H	206	GLN	0	0.017	0.012	58.156	0.002	0.002	0.000	0.000	0.000	0.000
206	H	207	THR	0	-0.015	-0.006	57.910	0.000	0.000	0.000	0.000	0.000	0.000
207	H	208	TYR	0	0.024	0.011	53.687	-0.001	-0.001	0.000	0.000	0.000	0.000
208	H	209	ILE	0	0.025	0.000	53.158	0.001	0.001	0.000	0.000	0.000	0.000
209	H	211	ASN	0	0.034	-0.015	48.143	0.001	0.001	0.000	0.000	0.000	0.000
210	H	212	VAL	0	0.016	0.011	44.366	-0.005	-0.005	0.000	0.000	0.000	0.000
211	H	213	ASN	0	-0.012	-0.016	42.788	0.005	0.005	0.000	0.000	0.000	0.000
212	H	214	HIS	0	0.033	0.051	38.796	0.001	0.001	0.000	0.000	0.000	0.000
213	H	215	LYS	1	0.971	0.979	39.002	0.146	0.146	0.000	0.000	0.000	0.000
214	H	216	PRO	0	0.016	0.013	37.273	0.003	0.003	0.000	0.000	0.000	0.000
215	H	217	SER	0	-0.013	-0.039	39.777	0.003	0.003	0.000	0.000	0.000	0.000
216	H	218	ASN	0	-0.057	-0.024	43.225	0.001	0.001	0.000	0.000	0.000	0.000
217	H	219	THR	0	0.017	0.006	44.797	0.007	0.007	0.000	0.000	0.000	0.000
218	H	220	LYS	1	0.925	0.959	45.893	0.102	0.102	0.000	0.000	0.000	0.000
219	H	221	VAL	0	0.004	0.003	48.455	0.004	0.004	0.000	0.000	0.000	0.000
220	H	222	ASP	-1	-0.818	-0.876	49.882	-0.083	-0.083	0.000	0.000	0.000	0.000
221	H	223	LYS	1	0.925	0.950	52.029	0.070	0.070	0.000	0.000	0.000	0.000
222	H	224	ARG	1	0.849	0.907	53.571	0.054	0.054	0.000	0.000	0.000	0.000
223	H	225	VAL	0	-0.040	-0.021	52.329	0.001	0.001	0.000	0.000	0.000	0.000
224	H	226	GLU	-1	-0.826	-0.902	55.790	-0.051	-0.051	0.000	0.000	0.000	0.000
225	H	227	PRO	0	-0.016	-0.011	58.147	-0.001	-0.001	0.000	0.000	0.000	0.000
226	H	228	LYS	1	0.950	0.992	59.482	0.044	0.044	0.000	0.000	0.000	0.000

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