FMO DATABASE

FMODB ID: 72ZZK

Calculation Name: 4ZTP-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZTP

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2167383.033276
FMO2-HF: Nuclear repulsion	2084369.908072
FMO2-HF: Total energy	-83013.125204
FMO2-MP2: Total energy	-83251.035567

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.
-7.79	-0.504	7.863	-6.324	-8.826	-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 : -0.027 / q_NPA : -0.012

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	LEU	0	-0.004	-0.017	3.798	-1.016	1.257	-0.031	-1.166	-1.077	0.004
4	H	4	GLU	-1	-0.927	-0.961	6.890	0.202	0.202	0.000	0.000	0.000	0.000
5	H	5	GLU	-1	-0.776	-0.865	10.295	-0.699	-0.699	0.000	0.000	0.000	0.000
6	H	6	SER	0	-0.013	-0.012	13.632	0.080	0.080	0.000	0.000	0.000	0.000
7	H	7	GLY	0	0.029	0.004	16.704	-0.019	-0.019	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.013	0.014	19.959	-0.007	-0.007	0.000	0.000	0.000	0.000
9	H	9	GLY	0	0.031	0.006	21.561	0.029	0.029	0.000	0.000	0.000	0.000
10	H	10	PRO	0	-0.044	-0.022	25.049	-0.016	-0.016	0.000	0.000	0.000	0.000
11	H	11	VAL	0	0.039	0.016	27.342	0.013	0.013	0.000	0.000	0.000	0.000
12	H	12	LYS	1	0.850	0.935	30.162	0.060	0.060	0.000	0.000	0.000	0.000
13	H	13	PRO	0	0.017	-0.012	32.637	-0.003	-0.003	0.000	0.000	0.000	0.000
14	H	14	GLY	0	-0.029	-0.006	33.322	0.010	0.010	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.026	-0.005	31.533	0.006	0.006	0.000	0.000	0.000	0.000
16	H	16	THR	0	-0.016	-0.029	27.273	-0.012	-0.012	0.000	0.000	0.000	0.000
17	H	17	LEU	0	-0.002	0.009	23.451	0.012	0.012	0.000	0.000	0.000	0.000
18	H	18	THR	0	-0.035	-0.020	20.343	-0.009	-0.009	0.000	0.000	0.000	0.000
19	H	19	LEU	0	-0.013	0.019	17.426	0.019	0.019	0.000	0.000	0.000	0.000
20	H	20	THR	0	0.003	-0.002	15.222	-0.004	-0.004	0.000	0.000	0.000	0.000
21	H	21	CYS	0	-0.033	-0.011	9.821	-0.012	-0.012	0.000	0.000	0.000	0.000
22	H	22	LYS	1	0.897	0.952	8.657	-0.648	-0.648	0.000	0.000	0.000	0.000
23	H	23	ALA	0	0.032	0.005	5.395	-0.174	-0.174	0.000	0.000	0.000	0.000
24	H	24	SER	0	-0.014	-0.019	4.397	0.091	0.284	-0.001	-0.081	-0.111	0.000
25	H	25	GLY	0	0.017	0.005	2.194	-1.933	-1.723	5.237	-2.940	-2.508	-0.023
26	H	26	ILE	0	-0.018	-0.011	2.535	-1.963	0.858	1.658	-1.552	-2.926	-0.017
27	H	27	ASP	-1	-0.768	-0.841	3.836	1.644	1.728	0.002	0.002	-0.087	0.000
28	H	28	PHE	0	-0.043	-0.043	6.364	-0.556	-0.556	0.000	0.000	0.000	0.000
29	H	29	SER	0	-0.102	-0.062	9.634	-0.280	-0.280	0.000	0.000	0.000	0.000
30	H	30	SER	0	0.020	0.005	8.571	-0.227	-0.227	0.000	0.000	0.000	0.000
31	H	31	PHE	0	-0.044	-0.029	10.329	0.030	0.030	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.003	-0.022	5.940	-0.228	-0.228	0.000	0.000	0.000	0.000
33	H	33	TYR	0	0.029	0.018	10.044	0.167	0.167	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.033	-0.019	8.179	-0.321	-0.321	0.000	0.000	0.000	0.000
35	H	34	CYS	0	-0.062	-0.003	11.061	0.062	0.062	0.000	0.000	0.000	0.000
36	H	35	TRP	0	0.030	0.014	12.825	-0.096	-0.096	0.000	0.000	0.000	0.000
37	H	36	VAL	0	-0.008	-0.014	15.186	0.044	0.044	0.000	0.000	0.000	0.000
38	H	37	ARG	1	0.788	0.882	17.220	0.315	0.315	0.000	0.000	0.000	0.000
39	H	38	GLN	0	0.009	-0.002	19.826	-0.056	-0.056	0.000	0.000	0.000	0.000
40	H	39	ALA	0	0.031	0.025	21.831	0.025	0.025	0.000	0.000	0.000	0.000
41	H	40	PRO	0	0.015	-0.007	25.286	-0.018	-0.018	0.000	0.000	0.000	0.000
42	H	41	GLY	0	0.001	0.001	26.039	0.018	0.018	0.000	0.000	0.000	0.000
43	H	42	LYS	1	0.886	0.953	25.902	0.278	0.278	0.000	0.000	0.000	0.000
44	H	43	GLY	0	0.047	0.025	23.427	-0.027	-0.027	0.000	0.000	0.000	0.000
45	H	44	LEU	0	0.001	-0.001	16.789	0.024	0.024	0.000	0.000	0.000	0.000
46	H	45	GLU	-1	-0.843	-0.901	20.678	-0.329	-0.329	0.000	0.000	0.000	0.000
47	H	46	TRP	0	-0.017	-0.028	17.166	0.007	0.007	0.000	0.000	0.000	0.000
48	H	47	ILE	0	-0.032	-0.011	18.945	0.057	0.057	0.000	0.000	0.000	0.000
49	H	48	ALA	0	0.027	-0.002	18.396	0.055	0.055	0.000	0.000	0.000	0.000
50	H	50	ILE	0	-0.012	-0.013	14.089	0.075	0.075	0.000	0.000	0.000	0.000
51	H	51	VAL	0	0.050	0.045	13.677	-0.093	-0.093	0.000	0.000	0.000	0.000
52	H	51	THR	0	-0.034	-0.019	9.781	0.028	0.028	0.000	0.000	0.000	0.000
53	H	51	ASP	-1	-0.781	-0.854	13.087	0.008	0.008	0.000	0.000	0.000	0.000
54	H	52	ILE	0	-0.041	-0.034	15.809	-0.003	-0.003	0.000	0.000	0.000	0.000
55	H	53	THR	0	-0.042	-0.051	18.954	-0.009	-0.009	0.000	0.000	0.000	0.000
56	H	54	GLY	0	-0.015	0.008	17.646	0.000	0.000	0.000	0.000	0.000	0.000
57	H	55	GLU	-1	-0.858	-0.895	18.724	-0.215	-0.215	0.000	0.000	0.000	0.000
58	H	56	SER	0	-0.007	-0.017	18.397	-0.039	-0.039	0.000	0.000	0.000	0.000
59	H	57	TYR	0	-0.074	-0.056	17.615	-0.007	-0.007	0.000	0.000	0.000	0.000
60	H	58	TYR	0	0.008	0.008	20.209	-0.040	-0.040	0.000	0.000	0.000	0.000
61	H	59	ALA	0	0.039	0.023	22.710	0.009	0.009	0.000	0.000	0.000	0.000
62	H	60	THR	0	-0.015	-0.037	24.342	0.019	0.019	0.000	0.000	0.000	0.000
63	H	61	TRP	0	0.005	0.000	23.339	0.033	0.033	0.000	0.000	0.000	0.000
64	H	62	ALA	0	0.021	0.018	24.111	0.013	0.013	0.000	0.000	0.000	0.000
65	H	63	LYS	1	0.920	0.966	26.166	0.240	0.240	0.000	0.000	0.000	0.000
66	H	64	GLY	0	0.013	0.014	27.692	0.008	0.008	0.000	0.000	0.000	0.000
67	H	65	ARG	1	0.785	0.867	28.068	0.195	0.195	0.000	0.000	0.000	0.000
68	H	66	PHE	0	0.007	-0.010	22.387	0.002	0.002	0.000	0.000	0.000	0.000
69	H	67	ALA	0	0.009	0.014	22.821	0.001	0.001	0.000	0.000	0.000	0.000
70	H	68	ILE	0	-0.014	0.006	15.029	0.000	0.000	0.000	0.000	0.000	0.000
71	H	69	SER	0	0.013	0.002	17.742	0.035	0.035	0.000	0.000	0.000	0.000
72	H	70	LYS	1	0.907	0.945	12.733	-0.127	-0.127	0.000	0.000	0.000	0.000
73	H	71	THR	0	-0.004	0.000	15.662	0.032	0.032	0.000	0.000	0.000	0.000
74	H	72	SER	0	0.033	0.004	13.774	0.070	0.070	0.000	0.000	0.000	0.000
75	H	73	SER	0	-0.006	-0.001	12.148	-0.065	-0.065	0.000	0.000	0.000	0.000
76	H	74	THR	0	0.002	0.003	8.529	0.058	0.058	0.000	0.000	0.000	0.000
77	H	75	THR	0	-0.018	0.012	9.898	-0.029	-0.029	0.000	0.000	0.000	0.000
78	H	76	VAL	0	0.013	0.018	11.466	0.007	0.007	0.000	0.000	0.000	0.000
79	H	77	THR	0	-0.023	-0.013	13.604	-0.020	-0.020	0.000	0.000	0.000	0.000
80	H	78	LEU	0	0.009	0.004	16.766	-0.019	-0.019	0.000	0.000	0.000	0.000
81	H	79	GLN	0	-0.017	-0.009	18.949	0.011	0.011	0.000	0.000	0.000	0.000
82	H	80	MET	0	-0.015	-0.003	22.224	-0.024	-0.024	0.000	0.000	0.000	0.000
83	H	81	THR	0	0.042	0.020	24.968	0.020	0.020	0.000	0.000	0.000	0.000
84	H	81	SER	0	0.018	-0.003	28.756	-0.009	-0.009	0.000	0.000	0.000	0.000
85	H	81	LEU	0	-0.026	0.009	26.282	-0.011	-0.011	0.000	0.000	0.000	0.000
86	H	82	THR	0	0.044	0.013	30.311	0.018	0.018	0.000	0.000	0.000	0.000
87	H	83	ALA	0	0.035	0.016	30.397	-0.012	-0.012	0.000	0.000	0.000	0.000
88	H	84	ALA	0	-0.006	-0.012	30.501	-0.012	-0.012	0.000	0.000	0.000	0.000
89	H	85	ASP	-1	-0.750	-0.829	26.464	-0.228	-0.228	0.000	0.000	0.000	0.000
90	H	86	THR	0	-0.041	-0.005	25.713	-0.008	-0.008	0.000	0.000	0.000	0.000
91	H	87	ALA	0	-0.020	-0.017	22.871	-0.010	-0.010	0.000	0.000	0.000	0.000
92	H	88	THR	0	0.009	0.017	18.039	0.053	0.053	0.000	0.000	0.000	0.000
93	H	89	TYR	0	-0.038	-0.052	17.964	-0.032	-0.032	0.000	0.000	0.000	0.000
94	H	90	PHE	0	0.016	0.000	13.465	0.034	0.034	0.000	0.000	0.000	0.000
95	H	92	ALA	0	0.007	-0.005	9.350	-0.199	-0.199	0.000	0.000	0.000	0.000
96	H	93	ARG	1	0.929	0.973	3.482	1.635	2.361	0.037	-0.219	-0.545	-0.002
97	H	94	GLY	0	0.034	0.017	7.803	-0.477	-0.477	0.000	0.000	0.000	0.000
98	H	95	ASP	-1	-0.802	-0.894	7.222	-1.680	-1.680	0.000	0.000	0.000	0.000
99	H	96	THR	0	-0.013	-0.002	9.675	0.078	0.078	0.000	0.000	0.000	0.000
100	H	97	TYR	0	0.022	0.015	13.130	-0.058	-0.058	0.000	0.000	0.000	0.000
101	H	98	GLY	0	0.016	0.023	15.448	-0.014	-0.014	0.000	0.000	0.000	0.000
102	H	99	TYR	0	-0.060	-0.048	16.202	0.042	0.042	0.000	0.000	0.000	0.000
103	H	99	GLY	0	-0.037	-0.012	17.571	0.016	0.016	0.000	0.000	0.000	0.000
104	H	99	ASP	-1	-0.900	-0.943	15.842	-0.368	-0.368	0.000	0.000	0.000	0.000
105	H	99	THR	0	-0.037	-0.028	11.248	-0.067	-0.067	0.000	0.000	0.000	0.000
106	H	99	VAL	0	-0.021	-0.021	8.179	-0.060	-0.060	0.000	0.000	0.000	0.000
107	H	99	TYR	0	-0.041	-0.005	10.366	-0.124	-0.124	0.000	0.000	0.000	0.000
108	H	99	ALA	0	0.000	-0.019	11.413	0.133	0.133	0.000	0.000	0.000	0.000
109	H	99	LEU	0	-0.024	-0.012	9.931	-0.159	-0.159	0.000	0.000	0.000	0.000
110	H	100	ASN	0	-0.029	-0.006	5.758	-0.501	-0.501	0.000	0.000	0.000	0.000
111	H	101	LEU	0	-0.016	0.006	2.694	-1.799	-0.820	0.961	-0.368	-1.572	-0.002
112	H	102	TRP	0	-0.002	-0.028	5.853	1.100	1.100	0.000	0.000	0.000	0.000
113	H	103	GLY	0	0.022	0.029	8.178	-0.201	-0.201	0.000	0.000	0.000	0.000
114	H	104	PRO	0	-0.034	-0.020	10.113	-0.015	-0.015	0.000	0.000	0.000	0.000
115	H	105	GLY	0	0.013	0.003	13.141	0.048	0.048	0.000	0.000	0.000	0.000
116	H	106	THR	0	-0.043	-0.022	15.500	0.102	0.102	0.000	0.000	0.000	0.000
117	H	107	LEU	0	-0.025	-0.011	18.146	-0.020	-0.020	0.000	0.000	0.000	0.000
118	H	108	VAL	0	0.001	0.010	21.678	0.038	0.038	0.000	0.000	0.000	0.000
119	H	109	THR	0	-0.037	-0.026	24.167	-0.013	-0.013	0.000	0.000	0.000	0.000
120	H	110	VAL	0	0.000	0.013	27.851	0.019	0.019	0.000	0.000	0.000	0.000
121	H	111	SER	0	-0.006	-0.017	30.382	-0.002	-0.002	0.000	0.000	0.000	0.000
122	H	112	SER	0	0.060	0.016	33.771	0.005	0.005	0.000	0.000	0.000	0.000
123	H	113	GLY	0	-0.019	-0.001	36.478	0.009	0.009	0.000	0.000	0.000	0.000
124	H	114	GLN	0	0.037	0.017	35.433	-0.009	-0.009	0.000	0.000	0.000	0.000
125	H	115	PRO	0	0.009	0.003	32.251	-0.004	-0.004	0.000	0.000	0.000	0.000
126	H	116	LYS	1	0.858	0.922	34.274	0.067	0.067	0.000	0.000	0.000	0.000
127	H	117	ALA	0	0.058	0.033	34.536	-0.008	-0.008	0.000	0.000	0.000	0.000
128	H	118	PRO	0	-0.035	0.001	33.376	-0.002	-0.002	0.000	0.000	0.000	0.000
129	H	119	SER	0	-0.028	-0.010	36.420	0.008	0.008	0.000	0.000	0.000	0.000
130	H	120	VAL	0	0.022	0.006	36.184	-0.007	-0.007	0.000	0.000	0.000	0.000
131	H	121	PHE	0	-0.025	-0.022	39.068	0.007	0.007	0.000	0.000	0.000	0.000
132	H	122	PRO	0	0.059	0.034	40.537	-0.005	-0.005	0.000	0.000	0.000	0.000
133	H	123	LEU	0	-0.070	-0.030	39.034	-0.003	-0.003	0.000	0.000	0.000	0.000
134	H	124	ALA	0	0.039	0.016	42.045	0.000	0.000	0.000	0.000	0.000	0.000
135	H	125	PRO	0	0.006	0.011	44.337	-0.002	-0.002	0.000	0.000	0.000	0.000
136	H	126	CYM	-1	-0.834	-0.906	46.928	-0.042	-0.042	0.000	0.000	0.000	0.000
137	H	127	CYS	0	-0.012	-0.023	50.566	0.002	0.002	0.000	0.000	0.000	0.000
138	H	128	GLY	0	-0.061	-0.034	52.953	0.002	0.002	0.000	0.000	0.000	0.000
139	H	129	ASP	-1	-0.946	-0.960	49.266	-0.053	-0.053	0.000	0.000	0.000	0.000
140	H	130	THR	0	-0.037	-0.017	52.570	0.004	0.004	0.000	0.000	0.000	0.000
141	H	131	PRO	0	-0.017	-0.008	49.982	-0.002	-0.002	0.000	0.000	0.000	0.000
142	H	132	SER	0	0.045	0.026	46.101	0.000	0.000	0.000	0.000	0.000	0.000
143	H	133	SER	0	-0.008	-0.010	45.545	0.002	0.002	0.000	0.000	0.000	0.000
144	H	134	THR	0	-0.054	-0.022	41.152	0.003	0.003	0.000	0.000	0.000	0.000
145	H	135	VAL	0	0.062	0.036	41.837	-0.001	-0.001	0.000	0.000	0.000	0.000
146	H	136	THR	0	-0.032	-0.019	38.137	-0.005	-0.005	0.000	0.000	0.000	0.000
147	H	137	LEU	0	0.011	0.021	39.042	0.001	0.001	0.000	0.000	0.000	0.000
148	H	138	GLY	0	0.040	-0.006	37.292	-0.008	-0.008	0.000	0.000	0.000	0.000
149	H	139	CYS	0	-0.104	-0.012	34.187	0.010	0.010	0.000	0.000	0.000	0.000
150	H	140	LEU	0	-0.010	0.005	36.582	-0.010	-0.010	0.000	0.000	0.000	0.000
151	H	141	VAL	0	0.017	0.009	33.020	0.010	0.010	0.000	0.000	0.000	0.000
152	H	142	LYS	1	0.998	0.984	35.987	0.061	0.061	0.000	0.000	0.000	0.000
153	H	143	GLY	0	0.028	0.011	37.752	0.008	0.008	0.000	0.000	0.000	0.000
154	H	144	TYR	0	-0.001	-0.020	29.989	0.013	0.013	0.000	0.000	0.000	0.000
155	H	145	LEU	0	-0.024	0.005	32.720	-0.014	-0.014	0.000	0.000	0.000	0.000
156	H	146	PRO	0	0.003	-0.001	28.270	0.015	0.015	0.000	0.000	0.000	0.000
157	H	147	GLU	-1	-0.727	-0.808	26.438	-0.165	-0.165	0.000	0.000	0.000	0.000
158	H	148	PRO	0	0.001	-0.001	23.141	0.001	0.001	0.000	0.000	0.000	0.000
159	H	149	VAL	0	0.001	-0.016	26.252	0.023	0.023	0.000	0.000	0.000	0.000
160	H	150	THR	0	-0.001	0.000	23.949	-0.014	-0.014	0.000	0.000	0.000	0.000
161	H	151	VAL	0	-0.018	-0.020	27.028	0.013	0.013	0.000	0.000	0.000	0.000
162	H	152	THR	0	-0.024	-0.013	26.626	-0.007	-0.007	0.000	0.000	0.000	0.000
163	H	153	TRP	0	0.032	0.014	29.326	0.005	0.005	0.000	0.000	0.000	0.000
164	H	154	ASN	0	0.022	-0.014	31.570	0.004	0.004	0.000	0.000	0.000	0.000
165	H	155	SER	0	-0.026	-0.020	30.475	0.005	0.005	0.000	0.000	0.000	0.000
166	H	156	GLY	0	0.005	0.009	27.583	0.013	0.013	0.000	0.000	0.000	0.000
167	H	157	THR	0	-0.052	-0.021	28.130	0.004	0.004	0.000	0.000	0.000	0.000
168	H	158	LEU	0	-0.038	-0.010	30.805	-0.004	-0.004	0.000	0.000	0.000	0.000
169	H	159	THR	0	0.015	0.002	25.741	-0.009	-0.009	0.000	0.000	0.000	0.000
170	H	160	ASN	0	0.016	0.004	28.212	-0.032	-0.032	0.000	0.000	0.000	0.000
171	H	161	GLY	0	0.061	0.030	29.724	0.007	0.007	0.000	0.000	0.000	0.000
172	H	162	VAL	0	0.004	0.009	28.978	0.006	0.006	0.000	0.000	0.000	0.000
173	H	163	ARG	1	0.852	0.935	29.602	0.097	0.097	0.000	0.000	0.000	0.000
174	H	164	THR	0	0.033	0.017	28.179	0.019	0.019	0.000	0.000	0.000	0.000
175	H	165	PHE	0	-0.024	0.002	29.007	-0.020	-0.020	0.000	0.000	0.000	0.000
176	H	166	PRO	0	0.028	0.005	27.963	0.007	0.007	0.000	0.000	0.000	0.000
177	H	167	SER	0	-0.037	-0.040	29.379	0.013	0.013	0.000	0.000	0.000	0.000
178	H	168	VAL	0	0.012	0.008	31.427	-0.012	-0.012	0.000	0.000	0.000	0.000
179	H	169	ARG	1	0.859	0.932	32.352	0.166	0.166	0.000	0.000	0.000	0.000
180	H	170	GLN	0	-0.001	0.002	35.001	0.005	0.005	0.000	0.000	0.000	0.000
181	H	171	SER	0	0.054	0.021	38.145	-0.003	-0.003	0.000	0.000	0.000	0.000
182	H	172	SER	0	-0.001	-0.003	40.497	-0.002	-0.002	0.000	0.000	0.000	0.000
183	H	173	GLY	0	0.010	0.011	36.504	0.003	0.003	0.000	0.000	0.000	0.000
184	H	174	LEU	0	-0.063	-0.016	35.232	-0.005	-0.005	0.000	0.000	0.000	0.000
185	H	175	TYR	0	0.030	0.010	29.527	-0.005	-0.005	0.000	0.000	0.000	0.000
186	H	176	SER	0	-0.023	-0.029	34.691	0.017	0.017	0.000	0.000	0.000	0.000
187	H	177	LEU	0	0.013	0.020	29.962	-0.011	-0.011	0.000	0.000	0.000	0.000
188	H	178	SER	0	0.026	0.013	34.162	0.010	0.010	0.000	0.000	0.000	0.000
189	H	179	SER	0	0.006	-0.005	31.202	-0.008	-0.008	0.000	0.000	0.000	0.000
190	H	180	VAL	0	0.028	0.004	33.640	0.010	0.010	0.000	0.000	0.000	0.000
191	H	181	VAL	0	0.010	-0.001	33.331	-0.008	-0.008	0.000	0.000	0.000	0.000
192	H	182	SER	0	-0.019	-0.009	35.100	0.003	0.003	0.000	0.000	0.000	0.000
193	H	183	VAL	0	-0.027	-0.012	36.102	0.001	0.001	0.000	0.000	0.000	0.000
194	H	184	THR	0	0.030	0.004	38.425	-0.005	-0.005	0.000	0.000	0.000	0.000
195	H	185	SER	0	-0.021	-0.011	40.987	0.003	0.003	0.000	0.000	0.000	0.000
196	H	186	SER	0	-0.007	-0.021	41.842	0.002	0.002	0.000	0.000	0.000	0.000
197	H	187	SER	0	0.018	0.003	44.530	-0.001	-0.001	0.000	0.000	0.000	0.000
198	H	188	GLN	0	-0.036	0.007	38.750	0.000	0.000	0.000	0.000	0.000	0.000
199	H	189	PRO	0	0.035	0.030	40.523	-0.005	-0.005	0.000	0.000	0.000	0.000
200	H	190	VAL	0	0.041	0.030	36.948	0.002	0.002	0.000	0.000	0.000	0.000
201	H	191	THR	0	0.034	0.018	36.333	-0.004	-0.004	0.000	0.000	0.000	0.000
202	H	193	ASN	0	0.057	0.012	31.129	0.001	0.001	0.000	0.000	0.000	0.000
203	H	194	VAL	0	-0.026	-0.013	31.151	-0.009	-0.009	0.000	0.000	0.000	0.000
204	H	195	ALA	0	0.010	0.004	27.819	0.011	0.011	0.000	0.000	0.000	0.000
205	H	196	HIS	0	0.011	0.009	29.057	-0.005	-0.005	0.000	0.000	0.000	0.000
206	H	197	PRO	0	0.046	0.017	24.696	0.010	0.010	0.000	0.000	0.000	0.000
207	H	198	ALA	0	-0.005	0.009	27.253	0.011	0.011	0.000	0.000	0.000	0.000
208	H	199	THR	0	-0.034	-0.036	28.867	0.006	0.006	0.000	0.000	0.000	0.000
209	H	200	ASN	0	-0.003	0.001	29.768	0.011	0.011	0.000	0.000	0.000	0.000
210	H	201	THR	0	0.001	0.001	30.751	0.007	0.007	0.000	0.000	0.000	0.000
211	H	202	LYS	1	0.905	0.934	29.066	-0.043	-0.043	0.000	0.000	0.000	0.000
212	H	203	VAL	0	-0.031	-0.001	32.973	0.004	0.004	0.000	0.000	0.000	0.000
213	H	204	ASP	-1	-0.817	-0.888	34.903	0.009	0.009	0.000	0.000	0.000	0.000
214	H	205	LYS	1	0.853	0.903	36.999	0.026	0.026	0.000	0.000	0.000	0.000
215	H	206	THR	0	-0.017	-0.013	38.937	-0.002	-0.002	0.000	0.000	0.000	0.000
216	H	207	VAL	0	-0.056	-0.036	39.510	-0.001	-0.001	0.000	0.000	0.000	0.000
217	H	208	ALA	0	0.000	0.007	42.222	0.002	0.002	0.000	0.000	0.000	0.000
218	H	209	PRO	0	0.009	-0.018	45.405	-0.004	-0.004	0.000	0.000	0.000	0.000
219	H	210	SER	0	-0.036	0.004	46.376	-0.002	-0.002	0.000	0.000	0.000	0.000
220	H	211	THR	0	0.053	0.027	49.210	0.001	0.001	0.000	0.000	0.000	0.000

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