FMO DATABASE

FMODB ID: LZ699

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2281104.466526
FMO2-HF: Nuclear repulsion	2195566.688565
FMO2-HF: Total energy	-85537.777961
FMO2-MP2: Total energy	-85787.966465

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.
2.837	5.03	0.016	-0.796	-1.412	0.002

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 : 0.000 / q_NPA : -0.006

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	-0.016	-0.008	3.698	-1.433	0.022	-0.004	-0.535	-0.916	0.002
4	H	4	LEU	0	-0.004	0.000	5.445	0.805	0.805	0.000	0.000	0.000	0.000
5	H	5	VAL	0	0.010	0.000	8.706	0.114	0.114	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.008	-0.016	11.214	0.100	0.100	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.010	0.014	14.987	0.019	0.019	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.034	0.018	18.387	-0.004	-0.004	0.000	0.000	0.000	0.000
9	H	9	SER	0	-0.030	-0.022	20.203	0.004	0.004	0.000	0.000	0.000	0.000
10	H	10	GLU	-1	-0.765	-0.860	23.096	-0.365	-0.365	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.058	-0.029	26.083	0.018	0.018	0.000	0.000	0.000	0.000
12	H	12	LYS	1	0.825	0.898	28.570	0.352	0.352	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.903	0.968	32.430	0.217	0.217	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.025	0.001	35.531	-0.007	-0.007	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.023	-0.011	37.078	0.009	0.009	0.000	0.000	0.000	0.000
16	H	16	ALA	0	-0.008	0.003	34.500	0.002	0.002	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.013	-0.012	31.301	0.000	0.000	0.000	0.000	0.000	0.000
18	H	18	VAL	0	-0.011	-0.008	25.824	0.001	0.001	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.864	0.927	23.396	0.420	0.420	0.000	0.000	0.000	0.000
20	H	20	VAL	0	0.017	0.039	20.571	-0.012	-0.012	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.001	-0.020	17.747	0.004	0.004	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.020	0.007	13.785	-0.046	-0.046	0.000	0.000	0.000	0.000
23	H	23	LYS	1	0.866	0.952	9.822	1.583	1.583	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.050	0.027	9.477	-0.351	-0.351	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.056	-0.035	5.521	-0.294	-0.294	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.069	0.024	3.649	-1.875	-1.535	0.013	-0.193	-0.160	0.000
27	H	27	TYR	0	0.006	0.014	4.176	3.872	4.270	0.007	-0.068	-0.336	0.000
28	H	28	SER	0	-0.002	-0.006	6.964	-0.510	-0.510	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.046	0.013	10.683	-0.006	-0.006	0.000	0.000	0.000	0.000
30	H	30	THR	0	0.043	0.008	12.366	0.004	0.004	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.051	-0.012	12.982	0.075	0.075	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.024	-0.045	10.745	0.106	0.106	0.000	0.000	0.000	0.000
33	H	33	SER	0	-0.009	0.020	13.426	-0.137	-0.137	0.000	0.000	0.000	0.000
34	H	34	ILE	0	-0.034	-0.003	12.980	-0.121	-0.121	0.000	0.000	0.000	0.000
35	H	35	ASN	0	0.017	0.006	15.802	0.139	0.139	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.017	-0.005	17.312	-0.130	-0.130	0.000	0.000	0.000	0.000
37	H	37	VAL	0	0.002	0.006	18.868	0.066	0.066	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.801	0.898	21.136	0.265	0.265	0.000	0.000	0.000	0.000
39	H	39	GLN	0	-0.008	-0.012	22.728	-0.021	-0.021	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.022	0.022	25.021	-0.012	-0.012	0.000	0.000	0.000	0.000
41	H	41	PRO	0	-0.027	-0.034	28.358	0.002	0.002	0.000	0.000	0.000	0.000
42	H	42	GLY	0	-0.011	0.004	28.960	0.017	0.017	0.000	0.000	0.000	0.000
43	H	43	GLN	0	-0.052	-0.005	28.694	0.030	0.030	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.032	0.021	26.198	-0.016	-0.016	0.000	0.000	0.000	0.000
45	H	45	PRO	0	-0.030	-0.030	21.783	0.002	0.002	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.752	-0.864	24.036	-0.272	-0.272	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.004	-0.018	20.213	-0.011	-0.011	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.036	-0.009	23.179	0.014	0.014	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.027	0.009	23.067	0.033	0.033	0.000	0.000	0.000	0.000
50	H	50	TRP	0	-0.054	-0.011	19.472	-0.050	-0.050	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.025	-0.020	19.125	0.030	0.030	0.000	0.000	0.000	0.000
52	H	52	ASP	-1	-0.729	-0.831	18.861	-0.235	-0.235	0.000	0.000	0.000	0.000
53	H	53	THR	0	-0.061	-0.024	15.037	0.031	0.031	0.000	0.000	0.000	0.000
54	H	54	ASN	0	-0.050	-0.026	18.197	-0.004	-0.004	0.000	0.000	0.000	0.000
55	H	55	THR	0	-0.067	-0.066	20.086	-0.001	-0.001	0.000	0.000	0.000	0.000
56	H	56	GLY	0	0.007	0.007	22.136	0.003	0.003	0.000	0.000	0.000	0.000
57	H	57	ASN	0	-0.035	-0.027	23.350	-0.012	-0.012	0.000	0.000	0.000	0.000
58	H	58	PRO	0	-0.005	0.003	23.706	-0.017	-0.017	0.000	0.000	0.000	0.000
59	H	59	THR	0	-0.023	-0.021	24.521	0.039	0.039	0.000	0.000	0.000	0.000
60	H	60	TYR	0	0.001	0.011	24.963	-0.032	-0.032	0.000	0.000	0.000	0.000
61	H	61	ALA	0	0.037	0.018	26.910	0.022	0.022	0.000	0.000	0.000	0.000
62	H	62	GLN	0	-0.032	-0.044	28.487	0.005	0.005	0.000	0.000	0.000	0.000
63	H	63	ASP	-1	-0.884	-0.928	31.638	-0.191	-0.191	0.000	0.000	0.000	0.000
64	H	64	PHE	0	-0.033	-0.027	28.217	-0.011	-0.011	0.000	0.000	0.000	0.000
65	H	65	ALA	0	0.000	0.001	30.523	-0.010	-0.010	0.000	0.000	0.000	0.000
66	H	66	GLY	0	0.017	0.010	31.966	0.017	0.017	0.000	0.000	0.000	0.000
67	H	67	ARG	1	0.736	0.841	32.830	0.243	0.243	0.000	0.000	0.000	0.000
68	H	68	PHE	0	-0.020	-0.009	27.291	-0.013	-0.013	0.000	0.000	0.000	0.000
69	H	69	VAL	0	0.011	0.007	27.178	0.014	0.014	0.000	0.000	0.000	0.000
70	H	70	PHE	0	0.013	0.013	22.344	-0.036	-0.036	0.000	0.000	0.000	0.000
71	H	71	SER	0	-0.021	-0.015	22.316	0.037	0.037	0.000	0.000	0.000	0.000
72	H	72	LEU	0	0.008	-0.002	17.987	-0.062	-0.062	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.828	-0.886	18.522	-0.433	-0.433	0.000	0.000	0.000	0.000
74	H	74	THR	0	0.016	-0.001	16.751	-0.094	-0.094	0.000	0.000	0.000	0.000
75	H	75	SER	0	-0.060	-0.036	16.265	-0.031	-0.031	0.000	0.000	0.000	0.000
76	H	76	VAL	0	0.017	0.011	15.103	-0.028	-0.028	0.000	0.000	0.000	0.000
77	H	77	THR	0	-0.034	-0.009	10.635	-0.171	-0.171	0.000	0.000	0.000	0.000
78	H	78	THR	0	-0.005	-0.001	12.488	-0.267	-0.267	0.000	0.000	0.000	0.000
79	H	79	ALA	0	0.011	0.014	15.069	0.142	0.142	0.000	0.000	0.000	0.000
80	H	80	TYR	0	-0.030	-0.037	17.344	-0.078	-0.078	0.000	0.000	0.000	0.000
81	H	81	LEU	0	0.011	0.022	20.308	0.041	0.041	0.000	0.000	0.000	0.000
82	H	82	GLN	0	0.002	0.005	22.967	-0.020	-0.020	0.000	0.000	0.000	0.000
83	H	83	ILE	0	0.020	0.012	25.646	0.016	0.016	0.000	0.000	0.000	0.000
84	H	84	SER	0	0.026	0.003	29.098	0.005	0.005	0.000	0.000	0.000	0.000
85	H	85	SER	0	-0.017	-0.007	32.880	0.006	0.006	0.000	0.000	0.000	0.000
86	H	86	LEU	0	-0.003	0.016	29.927	0.009	0.009	0.000	0.000	0.000	0.000
87	H	87	LYS	1	0.931	0.952	33.889	0.219	0.219	0.000	0.000	0.000	0.000
88	H	88	ALA	0	0.068	0.024	33.899	-0.013	-0.013	0.000	0.000	0.000	0.000
89	H	89	GLY	0	0.016	0.005	33.560	-0.010	-0.010	0.000	0.000	0.000	0.000
90	H	90	ASP	-1	-0.769	-0.852	30.214	-0.265	-0.265	0.000	0.000	0.000	0.000
91	H	91	THR	0	-0.019	0.005	28.902	-0.028	-0.028	0.000	0.000	0.000	0.000
92	H	92	ALA	0	0.011	0.003	25.953	0.017	0.017	0.000	0.000	0.000	0.000
93	H	93	VAL	0	-0.009	0.017	20.225	-0.015	-0.015	0.000	0.000	0.000	0.000
94	H	94	TYR	0	-0.008	-0.037	21.335	0.036	0.036	0.000	0.000	0.000	0.000
95	H	95	TYR	0	0.031	0.008	16.587	-0.059	-0.059	0.000	0.000	0.000	0.000
96	H	97	ALA	0	0.011	0.000	13.174	-0.123	-0.123	0.000	0.000	0.000	0.000
97	H	98	THR	0	0.019	-0.002	8.993	0.106	0.106	0.000	0.000	0.000	0.000
98	H	99	TYR	0	0.003	-0.027	10.180	-0.024	-0.024	0.000	0.000	0.000	0.000
99	H	100	TYR	0	0.016	-0.006	6.035	-0.299	-0.299	0.000	0.000	0.000	0.000
100	H	101	VAL	0	-0.006	-0.015	5.642	0.255	0.255	0.000	0.000	0.000	0.000
101	H	102	ASP	-1	-0.916	-0.954	5.275	1.842	1.842	0.000	0.000	0.000	0.000
102	H	103	LEU	0	-0.061	-0.028	8.281	-0.040	-0.040	0.000	0.000	0.000	0.000
103	H	104	TRP	0	-0.046	-0.027	10.991	-0.046	-0.046	0.000	0.000	0.000	0.000
104	H	105	GLY	0	-0.001	0.015	12.862	-0.052	-0.052	0.000	0.000	0.000	0.000
105	H	106	SER	0	-0.004	0.007	12.312	0.039	0.039	0.000	0.000	0.000	0.000
106	H	107	TYR	0	0.037	0.023	14.067	-0.040	-0.040	0.000	0.000	0.000	0.000
107	H	108	ARG	1	0.823	0.917	14.340	-0.030	-0.030	0.000	0.000	0.000	0.000
108	H	109	GLN	0	0.039	0.010	15.638	-0.099	-0.099	0.000	0.000	0.000	0.000
109	H	110	ASP	-1	-0.794	-0.877	17.925	-0.142	-0.142	0.000	0.000	0.000	0.000
110	H	111	TYR	0	0.028	0.007	18.388	-0.045	-0.045	0.000	0.000	0.000	0.000
111	H	112	TYR	0	0.005	0.004	16.965	-0.022	-0.022	0.000	0.000	0.000	0.000
112	H	113	GLY	0	-0.011	0.016	13.743	-0.010	-0.010	0.000	0.000	0.000	0.000
113	H	114	MET	0	-0.044	-0.050	14.544	-0.108	-0.108	0.000	0.000	0.000	0.000
114	H	115	ASP	-1	-0.789	-0.858	10.457	-0.349	-0.349	0.000	0.000	0.000	0.000
115	H	116	VAL	0	-0.033	-0.019	6.815	-0.087	-0.087	0.000	0.000	0.000	0.000
116	H	117	TRP	0	-0.019	-0.020	9.925	0.070	0.070	0.000	0.000	0.000	0.000
117	H	118	GLY	0	0.012	0.009	10.799	-0.282	-0.282	0.000	0.000	0.000	0.000
118	H	119	HIS	0	-0.038	-0.035	9.535	0.363	0.363	0.000	0.000	0.000	0.000
119	H	120	GLY	0	-0.002	0.016	13.863	0.139	0.139	0.000	0.000	0.000	0.000
120	H	121	THR	0	-0.062	-0.039	17.062	-0.043	-0.043	0.000	0.000	0.000	0.000
121	H	122	LEU	0	0.005	0.010	19.890	0.045	0.045	0.000	0.000	0.000	0.000
122	H	123	VAL	0	0.008	0.008	23.281	-0.003	-0.003	0.000	0.000	0.000	0.000
123	H	124	THR	0	-0.002	-0.005	26.190	0.022	0.022	0.000	0.000	0.000	0.000
124	H	125	VAL	0	-0.028	-0.012	29.736	0.005	0.005	0.000	0.000	0.000	0.000
125	H	126	SER	0	0.029	0.006	33.014	0.018	0.018	0.000	0.000	0.000	0.000
126	H	127	SER	0	-0.015	-0.032	35.478	0.000	0.000	0.000	0.000	0.000	0.000
127	H	128	ALA	0	-0.020	0.009	36.929	0.008	0.008	0.000	0.000	0.000	0.000
128	H	129	SER	0	-0.013	-0.012	38.224	-0.004	-0.004	0.000	0.000	0.000	0.000
129	H	130	THR	0	-0.002	-0.007	38.881	-0.001	-0.001	0.000	0.000	0.000	0.000
130	H	131	LYS	1	0.874	0.966	40.220	0.146	0.146	0.000	0.000	0.000	0.000
131	H	132	GLY	0	0.076	0.044	42.092	-0.006	-0.006	0.000	0.000	0.000	0.000
132	H	133	PRO	0	-0.056	-0.024	43.069	0.002	0.002	0.000	0.000	0.000	0.000
133	H	134	SER	0	-0.009	-0.005	45.035	0.005	0.005	0.000	0.000	0.000	0.000
134	H	135	VAL	0	0.011	0.009	47.069	-0.002	-0.002	0.000	0.000	0.000	0.000
135	H	136	PHE	0	-0.011	-0.010	48.973	0.006	0.006	0.000	0.000	0.000	0.000
136	H	137	PRO	0	0.036	0.021	50.442	-0.003	-0.003	0.000	0.000	0.000	0.000
137	H	138	LEU	0	-0.029	-0.003	47.541	-0.001	-0.001	0.000	0.000	0.000	0.000
138	H	139	ALA	0	0.059	0.021	52.151	0.002	0.002	0.000	0.000	0.000	0.000
139	H	140	PRO	0	0.013	0.031	54.954	-0.001	-0.001	0.000	0.000	0.000	0.000
140	H	141	SER	0	0.025	0.008	53.802	0.002	0.002	0.000	0.000	0.000	0.000
141	H	142	SER	0	0.021	0.000	55.096	-0.001	-0.001	0.000	0.000	0.000	0.000
142	H	143	LYS	1	0.895	0.943	57.696	0.051	0.051	0.000	0.000	0.000	0.000
143	H	144	SER	0	0.061	0.042	61.278	0.000	0.000	0.000	0.000	0.000	0.000
144	H	145	THR	0	-0.063	-0.048	63.004	0.001	0.001	0.000	0.000	0.000	0.000
145	H	146	SER	0	0.076	0.062	61.746	0.002	0.002	0.000	0.000	0.000	0.000
146	H	147	GLY	0	0.039	0.010	61.768	-0.001	-0.001	0.000	0.000	0.000	0.000
147	H	148	GLY	0	0.023	0.017	58.276	-0.002	-0.002	0.000	0.000	0.000	0.000
148	H	149	THR	0	0.027	0.029	53.365	0.001	0.001	0.000	0.000	0.000	0.000
149	H	150	ALA	0	-0.037	-0.020	54.680	0.000	0.000	0.000	0.000	0.000	0.000
150	H	151	ALA	0	0.010	0.004	50.265	-0.001	-0.001	0.000	0.000	0.000	0.000
151	H	152	LEU	0	-0.012	0.008	51.716	0.001	0.001	0.000	0.000	0.000	0.000
152	H	153	GLY	0	0.037	-0.001	49.159	-0.002	-0.002	0.000	0.000	0.000	0.000
153	H	154	CYS	0	-0.052	0.004	47.914	0.003	0.003	0.000	0.000	0.000	0.000
154	H	155	LEU	0	0.028	0.038	44.897	-0.005	-0.005	0.000	0.000	0.000	0.000
155	H	156	VAL	0	-0.019	-0.020	43.096	0.004	0.004	0.000	0.000	0.000	0.000
156	H	157	LYS	1	0.903	0.927	43.003	0.127	0.127	0.000	0.000	0.000	0.000
157	H	158	ASP	-1	-0.810	-0.887	42.367	-0.140	-0.140	0.000	0.000	0.000	0.000
158	H	159	TYR	0	-0.043	-0.046	37.454	0.009	0.009	0.000	0.000	0.000	0.000
159	H	160	PHE	0	0.029	0.019	33.553	-0.010	-0.010	0.000	0.000	0.000	0.000
160	H	161	PRO	0	0.020	0.016	33.840	0.009	0.009	0.000	0.000	0.000	0.000
161	H	162	GLU	-1	-0.742	-0.861	32.999	-0.186	-0.186	0.000	0.000	0.000	0.000
162	H	163	PRO	0	-0.040	-0.015	33.824	-0.007	-0.007	0.000	0.000	0.000	0.000
163	H	164	VAL	0	-0.017	-0.016	35.769	0.010	0.010	0.000	0.000	0.000	0.000
164	H	165	THR	0	-0.064	-0.031	38.288	-0.002	-0.002	0.000	0.000	0.000	0.000
165	H	166	VAL	0	0.009	-0.017	40.656	0.004	0.004	0.000	0.000	0.000	0.000
166	H	167	SER	0	-0.016	0.004	43.390	-0.001	-0.001	0.000	0.000	0.000	0.000
167	H	168	TRP	0	0.027	0.001	46.152	0.002	0.002	0.000	0.000	0.000	0.000
168	H	169	ASN	0	-0.004	-0.016	49.555	0.000	0.000	0.000	0.000	0.000	0.000
169	H	170	SER	0	-0.012	-0.013	50.608	0.004	0.004	0.000	0.000	0.000	0.000
170	H	171	GLY	0	0.000	0.003	48.000	-0.001	-0.001	0.000	0.000	0.000	0.000
171	H	172	ALA	0	-0.032	-0.006	48.949	0.001	0.001	0.000	0.000	0.000	0.000
172	H	173	LEU	0	-0.046	-0.011	50.348	0.003	0.003	0.000	0.000	0.000	0.000
173	H	174	THR	0	0.039	0.004	45.867	-0.003	-0.003	0.000	0.000	0.000	0.000
174	H	175	SER	0	0.025	0.005	46.603	-0.002	-0.002	0.000	0.000	0.000	0.000
175	H	176	GLY	0	0.039	0.021	47.518	0.001	0.001	0.000	0.000	0.000	0.000
176	H	177	VAL	0	-0.062	-0.013	44.514	-0.002	-0.002	0.000	0.000	0.000	0.000
177	H	178	HIS	0	0.014	0.013	38.629	0.000	0.000	0.000	0.000	0.000	0.000
178	H	179	THR	0	-0.005	0.002	39.887	0.004	0.004	0.000	0.000	0.000	0.000
179	H	180	PHE	0	-0.018	0.004	38.487	-0.004	-0.004	0.000	0.000	0.000	0.000
180	H	181	PRO	0	0.038	0.000	33.512	0.000	0.000	0.000	0.000	0.000	0.000
181	H	182	ALA	0	-0.010	0.003	35.199	0.007	0.007	0.000	0.000	0.000	0.000
182	H	183	VAL	0	-0.004	0.007	34.709	-0.012	-0.012	0.000	0.000	0.000	0.000
183	H	184	LEU	0	-0.015	-0.008	31.565	0.005	0.005	0.000	0.000	0.000	0.000
184	H	185	GLN	0	-0.054	-0.034	35.257	0.004	0.004	0.000	0.000	0.000	0.000
185	H	186	SER	0	0.040	0.003	36.828	-0.007	-0.007	0.000	0.000	0.000	0.000
186	H	187	SER	0	0.013	0.013	37.897	-0.006	-0.006	0.000	0.000	0.000	0.000
187	H	188	GLY	0	0.027	0.002	35.595	-0.002	-0.002	0.000	0.000	0.000	0.000
188	H	189	LEU	0	-0.073	-0.021	36.320	-0.005	-0.005	0.000	0.000	0.000	0.000
189	H	190	TYR	0	0.065	0.023	31.227	-0.001	-0.001	0.000	0.000	0.000	0.000
190	H	191	SER	0	-0.009	-0.011	37.905	0.015	0.015	0.000	0.000	0.000	0.000
191	H	192	LEU	0	0.033	0.044	38.204	-0.005	-0.005	0.000	0.000	0.000	0.000
192	H	193	SER	0	-0.003	-0.022	40.706	0.010	0.010	0.000	0.000	0.000	0.000
193	H	194	SER	0	-0.012	0.004	42.354	-0.002	-0.002	0.000	0.000	0.000	0.000
194	H	195	VAL	0	0.016	-0.010	44.657	0.004	0.004	0.000	0.000	0.000	0.000
195	H	196	VAL	0	0.019	0.018	46.744	-0.001	-0.001	0.000	0.000	0.000	0.000
196	H	197	THR	0	-0.017	-0.012	47.864	0.002	0.002	0.000	0.000	0.000	0.000
197	H	198	VAL	0	0.004	-0.001	50.448	0.001	0.001	0.000	0.000	0.000	0.000
198	H	199	PRO	0	0.059	0.017	54.038	0.000	0.000	0.000	0.000	0.000	0.000
199	H	200	SER	0	-0.035	-0.036	57.408	0.000	0.000	0.000	0.000	0.000	0.000
200	H	201	SER	0	0.018	0.002	59.205	0.000	0.000	0.000	0.000	0.000	0.000
201	H	202	SER	0	-0.005	0.009	58.114	0.002	0.002	0.000	0.000	0.000	0.000
202	H	203	LEU	0	-0.028	-0.019	56.526	-0.002	-0.002	0.000	0.000	0.000	0.000
203	H	204	GLY	0	0.026	0.010	60.005	0.002	0.002	0.000	0.000	0.000	0.000
204	H	205	THR	0	-0.081	-0.041	62.241	0.001	0.001	0.000	0.000	0.000	0.000
205	H	206	GLN	0	0.058	0.044	58.124	0.001	0.001	0.000	0.000	0.000	0.000
206	H	207	THR	0	-0.009	-0.001	58.286	-0.001	-0.001	0.000	0.000	0.000	0.000
207	H	208	TYR	0	0.001	0.000	53.498	-0.001	-0.001	0.000	0.000	0.000	0.000
208	H	209	ILE	0	0.021	-0.009	53.115	0.000	0.000	0.000	0.000	0.000	0.000
209	H	211	ASN	0	0.043	-0.002	48.364	0.001	0.001	0.000	0.000	0.000	0.000
210	H	212	VAL	0	0.002	0.012	44.301	-0.005	-0.005	0.000	0.000	0.000	0.000
211	H	213	ASN	0	-0.015	-0.012	42.044	0.007	0.007	0.000	0.000	0.000	0.000
212	H	214	HIS	0	0.018	-0.006	38.732	0.002	0.002	0.000	0.000	0.000	0.000
213	H	215	LYS	1	1.002	0.997	38.693	0.155	0.155	0.000	0.000	0.000	0.000
214	H	216	PRO	0	0.014	0.011	37.035	0.004	0.004	0.000	0.000	0.000	0.000
215	H	217	SER	0	0.015	0.004	39.572	-0.003	-0.003	0.000	0.000	0.000	0.000
216	H	218	ASN	0	-0.053	-0.030	43.045	0.007	0.007	0.000	0.000	0.000	0.000
217	H	219	THR	0	0.002	0.021	44.513	0.006	0.006	0.000	0.000	0.000	0.000
218	H	220	LYS	1	0.922	0.944	45.599	0.110	0.110	0.000	0.000	0.000	0.000
219	H	221	VAL	0	-0.004	-0.006	48.260	0.003	0.003	0.000	0.000	0.000	0.000
220	H	222	ASP	-1	-0.838	-0.889	49.775	-0.092	-0.092	0.000	0.000	0.000	0.000
221	H	223	LYS	1	0.852	0.908	51.815	0.094	0.094	0.000	0.000	0.000	0.000
222	H	224	ARG	1	0.870	0.924	53.431	0.065	0.065	0.000	0.000	0.000	0.000
223	H	225	VAL	0	-0.044	-0.024	52.322	-0.002	-0.002	0.000	0.000	0.000	0.000
224	H	226	GLU	-1	-0.798	-0.884	55.785	-0.063	-0.063	0.000	0.000	0.000	0.000
225	H	227	PRO	0	-0.019	-0.003	58.143	-0.003	-0.003	0.000	0.000	0.000	0.000
226	H	228	LYS	1	0.830	0.910	59.505	0.066	0.066	0.000	0.000	0.000	0.000

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