FMO DATABASE

FMODB ID: 821VY

Calculation Name: 2HZS-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HZS

Chain ID: H

ChEMBL ID:

UniProt ID: P32585

Base Structure: X-ray

Registration Date: 2023-06-21

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	230
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2661623.853565
FMO2-HF: Nuclear repulsion	2570992.196267
FMO2-HF: Total energy	-90631.657298
FMO2-MP2: Total energy	-90894.320382

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:2:VAL)

Summations of interaction energy for fragment #1(H:2:VAL)

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.
-30.293	-19.916	16.775	-11.958	-15.194	-0.059

Interaction energy analysis for fragmet #1(H:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.068 / q_NPA : -0.032

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	4	GLN	0	0.051	0.033	3.207	-1.322	1.321	0.085	-1.184	-1.543	-0.004
4	H	5	LEU	0	-0.004	0.001	4.878	0.255	0.340	-0.001	-0.009	-0.075	0.000
5	H	6	SER	0	-0.009	-0.022	8.229	0.029	0.029	0.000	0.000	0.000	0.000
6	H	7	LEU	0	0.017	0.010	11.030	0.079	0.079	0.000	0.000	0.000	0.000
7	H	8	PHE	0	-0.002	-0.013	11.670	-0.047	-0.047	0.000	0.000	0.000	0.000
8	H	9	GLY	0	0.090	0.040	16.779	0.045	0.045	0.000	0.000	0.000	0.000
9	H	10	SER	0	-0.085	-0.021	20.223	-0.026	-0.026	0.000	0.000	0.000	0.000
10	H	11	ILE	0	0.046	0.029	22.902	0.018	0.018	0.000	0.000	0.000	0.000
11	H	12	GLY	0	0.060	0.033	26.165	-0.014	-0.014	0.000	0.000	0.000	0.000
12	H	13	ASP	-1	-0.828	-0.948	28.860	-0.196	-0.196	0.000	0.000	0.000	0.000
13	H	14	ASP	-1	-0.914	-0.953	29.990	-0.131	-0.131	0.000	0.000	0.000	0.000
14	H	15	GLY	0	-0.067	-0.025	29.811	0.008	0.008	0.000	0.000	0.000	0.000
15	H	16	TYR	0	-0.049	-0.026	24.932	0.000	0.000	0.000	0.000	0.000	0.000
16	H	17	ASP	-1	-0.828	-0.926	28.235	-0.142	-0.142	0.000	0.000	0.000	0.000
17	H	18	LEU	0	-0.034	0.001	30.289	0.004	0.004	0.000	0.000	0.000	0.000
18	H	19	LEU	0	0.054	0.031	22.982	0.002	0.002	0.000	0.000	0.000	0.000
19	H	20	ILE	0	0.059	0.026	24.952	-0.004	-0.004	0.000	0.000	0.000	0.000
20	H	21	SER	0	-0.049	-0.004	26.453	0.007	0.007	0.000	0.000	0.000	0.000
21	H	22	THR	0	0.009	0.006	25.484	0.012	0.012	0.000	0.000	0.000	0.000
22	H	23	LEU	0	0.006	-0.007	20.918	0.006	0.006	0.000	0.000	0.000	0.000
23	H	24	THR	0	-0.041	-0.029	23.477	0.001	0.001	0.000	0.000	0.000	0.000
24	H	25	THR	0	-0.088	-0.036	25.616	0.012	0.012	0.000	0.000	0.000	0.000
25	H	26	ILE	0	-0.068	-0.024	21.664	0.007	0.007	0.000	0.000	0.000	0.000
26	H	27	SER	0	-0.091	-0.053	20.507	0.006	0.006	0.000	0.000	0.000	0.000
27	H	28	GLY	0	0.008	-0.002	22.279	0.009	0.009	0.000	0.000	0.000	0.000
28	H	29	ASN	0	-0.072	-0.027	20.497	0.017	0.017	0.000	0.000	0.000	0.000
29	H	30	PRO	0	0.028	0.009	23.692	-0.008	-0.008	0.000	0.000	0.000	0.000
30	H	31	PRO	0	-0.009	0.003	21.809	-0.009	-0.009	0.000	0.000	0.000	0.000
31	H	32	LEU	0	-0.016	-0.008	18.347	0.010	0.010	0.000	0.000	0.000	0.000
32	H	33	LEU	0	-0.001	0.003	20.037	-0.030	-0.030	0.000	0.000	0.000	0.000
33	H	34	TYR	0	-0.051	-0.020	15.169	0.016	0.016	0.000	0.000	0.000	0.000
34	H	35	ASN	0	-0.016	-0.030	18.300	-0.014	-0.014	0.000	0.000	0.000	0.000
35	H	36	SER	0	-0.019	-0.016	14.368	-0.055	-0.055	0.000	0.000	0.000	0.000
36	H	37	LEU	0	0.039	0.038	16.436	0.003	0.003	0.000	0.000	0.000	0.000
37	H	38	CYS	0	-0.047	-0.030	13.498	-0.121	-0.121	0.000	0.000	0.000	0.000
38	H	39	THR	0	0.044	0.026	15.794	0.059	0.059	0.000	0.000	0.000	0.000
39	H	40	VAL	0	-0.010	-0.012	15.298	-0.082	-0.082	0.000	0.000	0.000	0.000
40	H	41	TRP	0	-0.005	-0.008	16.388	0.107	0.107	0.000	0.000	0.000	0.000
41	H	42	LYS	1	0.949	0.984	17.089	0.213	0.213	0.000	0.000	0.000	0.000
42	H	43	PRO	0	0.038	0.016	18.551	0.018	0.018	0.000	0.000	0.000	0.000
43	H	44	ASN	0	0.022	-0.001	21.161	0.008	0.008	0.000	0.000	0.000	0.000
44	H	45	PRO	0	0.004	-0.010	24.684	0.009	0.009	0.000	0.000	0.000	0.000
45	H	46	SER	0	-0.036	-0.005	26.983	0.015	0.015	0.000	0.000	0.000	0.000
46	H	47	TYR	0	-0.103	-0.048	25.630	0.008	0.008	0.000	0.000	0.000	0.000
47	H	48	ASP	-1	-0.867	-0.946	26.670	-0.142	-0.142	0.000	0.000	0.000	0.000
48	H	49	VAL	0	-0.055	-0.013	23.280	0.010	0.010	0.000	0.000	0.000	0.000
49	H	50	GLU	-1	-0.887	-0.933	25.630	-0.055	-0.055	0.000	0.000	0.000	0.000
50	H	51	ASN	0	-0.012	-0.007	21.208	-0.016	-0.016	0.000	0.000	0.000	0.000
51	H	52	VAL	0	-0.006	-0.009	21.785	0.018	0.018	0.000	0.000	0.000	0.000
52	H	53	ASN	0	-0.018	0.005	19.708	0.028	0.028	0.000	0.000	0.000	0.000
53	H	54	SER	0	0.000	-0.006	21.814	0.005	0.005	0.000	0.000	0.000	0.000
54	H	55	ARG	1	0.925	0.970	17.410	-0.166	-0.166	0.000	0.000	0.000	0.000
55	H	56	ASN	0	0.061	0.019	22.244	-0.015	-0.015	0.000	0.000	0.000	0.000
56	H	57	GLN	0	-0.051	-0.029	17.989	0.001	0.001	0.000	0.000	0.000	0.000
57	H	58	LEU	0	0.037	0.002	20.003	-0.017	-0.017	0.000	0.000	0.000	0.000
58	H	59	VAL	0	-0.032	-0.020	15.616	0.025	0.025	0.000	0.000	0.000	0.000
59	H	60	GLU	-1	-0.921	-0.954	16.338	-0.158	-0.158	0.000	0.000	0.000	0.000
60	H	61	PRO	0	0.022	0.027	16.137	-0.041	-0.041	0.000	0.000	0.000	0.000
61	H	62	ASN	0	0.066	0.021	11.857	-0.003	-0.003	0.000	0.000	0.000	0.000
62	H	63	ARG	1	0.789	0.865	14.590	0.474	0.474	0.000	0.000	0.000	0.000
63	H	64	ILE	0	-0.023	0.002	12.430	-0.110	-0.110	0.000	0.000	0.000	0.000
64	H	65	LYS	1	0.926	0.958	9.281	1.427	1.427	0.000	0.000	0.000	0.000
65	H	66	LEU	0	0.006	0.003	11.513	-0.134	-0.134	0.000	0.000	0.000	0.000
66	H	67	SER	0	-0.081	-0.040	11.157	0.041	0.041	0.000	0.000	0.000	0.000
67	H	68	LYS	1	0.998	0.993	13.078	0.345	0.345	0.000	0.000	0.000	0.000
68	H	69	GLU	-1	-0.883	-0.932	15.022	-0.443	-0.443	0.000	0.000	0.000	0.000
69	H	70	VAL	0	0.005	0.018	17.450	0.026	0.026	0.000	0.000	0.000	0.000
70	H	71	PRO	0	0.009	0.020	21.098	0.007	0.007	0.000	0.000	0.000	0.000
71	H	72	PHE	0	0.107	0.014	22.138	0.007	0.007	0.000	0.000	0.000	0.000
72	H	73	SER	0	-0.066	-0.020	25.566	0.001	0.001	0.000	0.000	0.000	0.000
73	H	74	TYR	0	0.031	0.005	26.272	0.014	0.014	0.000	0.000	0.000	0.000
74	H	75	LEU	0	0.000	0.009	22.867	-0.004	-0.004	0.000	0.000	0.000	0.000
75	H	76	ILE	0	-0.010	-0.011	26.593	-0.003	-0.003	0.000	0.000	0.000	0.000
76	H	77	ASP	-1	-0.817	-0.930	29.644	-0.169	-0.169	0.000	0.000	0.000	0.000
77	H	78	GLU	-1	-0.970	-0.984	23.479	-0.304	-0.304	0.000	0.000	0.000	0.000
78	H	79	THR	0	-0.046	-0.016	25.458	-0.016	-0.016	0.000	0.000	0.000	0.000
79	H	80	MET	0	-0.020	-0.017	27.318	0.005	0.005	0.000	0.000	0.000	0.000
80	H	81	MET	0	-0.099	-0.025	30.982	0.003	0.003	0.000	0.000	0.000	0.000
81	H	82	ASP	-1	-0.903	-0.917	28.578	-0.213	-0.213	0.000	0.000	0.000	0.000
82	H	83	LYS	1	0.864	0.951	30.579	0.201	0.201	0.000	0.000	0.000	0.000
83	H	84	PRO	0	-0.031	-0.039	33.638	0.004	0.004	0.000	0.000	0.000	0.000
84	H	85	LEU	0	0.092	0.028	31.393	0.001	0.001	0.000	0.000	0.000	0.000
85	H	86	ASN	0	-0.108	-0.060	34.548	-0.004	-0.004	0.000	0.000	0.000	0.000
86	H	87	PHE	0	-0.029	0.009	36.575	0.009	0.009	0.000	0.000	0.000	0.000
87	H	88	ARG	1	0.988	0.994	33.191	0.138	0.138	0.000	0.000	0.000	0.000
88	H	89	ILE	0	-0.047	-0.024	33.741	0.009	0.009	0.000	0.000	0.000	0.000
89	H	160	SER	0	-0.001	-0.015	23.731	0.003	0.003	0.000	0.000	0.000	0.000
90	H	161	CYS	0	-0.081	-0.024	19.914	-0.001	-0.001	0.000	0.000	0.000	0.000
91	H	162	SER	0	-0.007	-0.009	19.857	0.016	0.016	0.000	0.000	0.000	0.000
92	H	163	PRO	0	0.028	0.003	16.259	-0.019	-0.019	0.000	0.000	0.000	0.000
93	H	164	TRP	0	0.008	0.001	14.306	-0.002	-0.002	0.000	0.000	0.000	0.000
94	H	165	SER	0	-0.023	0.015	8.094	-0.060	-0.060	0.000	0.000	0.000	0.000
95	H	166	LEU	0	0.029	0.009	10.052	0.063	0.063	0.000	0.000	0.000	0.000
96	H	167	GLN	0	-0.021	-0.033	5.848	-0.332	-0.332	0.000	0.000	0.000	0.000
97	H	168	ILE	0	0.032	0.027	7.205	0.370	0.370	0.000	0.000	0.000	0.000
98	H	169	SER	0	-0.016	-0.001	6.806	-0.492	-0.492	0.000	0.000	0.000	0.000
99	H	170	ASP	-1	-0.879	-0.922	7.704	-0.169	-0.169	0.000	0.000	0.000	0.000
100	H	171	ILE	0	-0.036	-0.004	9.509	-0.169	-0.169	0.000	0.000	0.000	0.000
101	H	172	PRO	0	-0.029	-0.016	10.279	0.073	0.073	0.000	0.000	0.000	0.000
102	H	173	ALA	0	0.041	0.030	11.085	0.131	0.131	0.000	0.000	0.000	0.000
103	H	174	ALA	0	-0.021	-0.019	12.889	-0.042	-0.042	0.000	0.000	0.000	0.000
104	H	175	GLY	0	0.031	0.007	16.566	0.040	0.040	0.000	0.000	0.000	0.000
105	H	176	ASN	0	-0.042	-0.007	18.968	-0.036	-0.036	0.000	0.000	0.000	0.000
106	H	177	ASN	0	0.001	-0.024	21.639	0.012	0.012	0.000	0.000	0.000	0.000
107	H	178	ARG	1	0.919	0.980	14.173	0.300	0.300	0.000	0.000	0.000	0.000
108	H	179	SER	0	0.002	0.008	16.667	-0.033	-0.033	0.000	0.000	0.000	0.000
109	H	180	VAL	0	0.063	0.010	11.721	-0.034	-0.034	0.000	0.000	0.000	0.000
110	H	181	SER	0	-0.080	-0.029	11.414	0.024	0.024	0.000	0.000	0.000	0.000
111	H	182	MET	0	0.047	0.015	8.094	-0.034	-0.034	0.000	0.000	0.000	0.000
112	H	183	GLN	0	-0.029	-0.031	6.290	0.123	0.123	0.000	0.000	0.000	0.000
113	H	184	THR	0	-0.022	-0.039	3.524	-1.181	-0.845	0.005	-0.109	-0.232	0.000
114	H	185	ILE	0	-0.016	-0.014	2.097	0.374	0.899	3.100	-1.219	-2.406	0.000
115	H	186	ALA	0	-0.011	-0.001	2.215	-10.055	-8.259	4.297	-2.892	-3.201	-0.045
116	H	187	GLU	-1	-0.900	-0.982	4.410	-2.460	-2.267	-0.001	-0.014	-0.178	0.000
117	H	188	THR	0	-0.057	-0.016	6.004	0.395	0.395	0.000	0.000	0.000	0.000
118	H	189	ILE	0	0.017	0.006	8.894	-0.076	-0.076	0.000	0.000	0.000	0.000
119	H	190	ILE	0	-0.029	0.001	11.528	0.127	0.127	0.000	0.000	0.000	0.000
120	H	191	LEU	0	0.030	0.007	15.027	-0.007	-0.007	0.000	0.000	0.000	0.000
121	H	192	SER	0	-0.044	-0.019	17.478	0.024	0.024	0.000	0.000	0.000	0.000
122	H	193	SER	0	0.010	-0.007	20.738	-0.004	-0.004	0.000	0.000	0.000	0.000
123	H	194	ALA	0	0.026	-0.001	23.321	0.011	0.011	0.000	0.000	0.000	0.000
124	H	195	GLY	0	0.013	0.010	26.995	-0.002	-0.002	0.000	0.000	0.000	0.000
125	H	196	LYS	1	0.931	0.958	29.732	0.095	0.095	0.000	0.000	0.000	0.000
126	H	197	ASN	0	0.021	0.012	27.817	0.002	0.002	0.000	0.000	0.000	0.000
127	H	198	SER	0	0.035	0.029	25.643	-0.011	-0.011	0.000	0.000	0.000	0.000
128	H	199	SER	0	0.072	0.056	24.249	-0.023	-0.023	0.000	0.000	0.000	0.000
129	H	200	VAL	0	0.103	0.028	18.401	0.010	0.010	0.000	0.000	0.000	0.000
130	H	201	SER	0	0.016	0.007	21.066	-0.020	-0.020	0.000	0.000	0.000	0.000
131	H	202	SER	0	0.007	0.006	23.286	0.011	0.011	0.000	0.000	0.000	0.000
132	H	203	LEU	0	-0.021	-0.014	20.608	0.010	0.010	0.000	0.000	0.000	0.000
133	H	204	MET	0	0.011	0.024	16.155	-0.004	-0.004	0.000	0.000	0.000	0.000
134	H	205	ASN	0	-0.041	-0.027	20.407	0.019	0.019	0.000	0.000	0.000	0.000
135	H	206	GLY	0	-0.036	-0.006	23.654	0.016	0.016	0.000	0.000	0.000	0.000
136	H	207	LEU	0	-0.050	-0.033	16.783	0.018	0.018	0.000	0.000	0.000	0.000
137	H	208	GLY	0	-0.008	0.008	20.686	0.003	0.003	0.000	0.000	0.000	0.000
138	H	209	TYR	0	-0.082	-0.053	16.130	0.002	0.002	0.000	0.000	0.000	0.000
139	H	210	VAL	0	-0.018	-0.001	21.113	0.024	0.024	0.000	0.000	0.000	0.000
140	H	211	PHE	0	0.002	0.008	21.283	-0.033	-0.033	0.000	0.000	0.000	0.000
141	H	212	GLU	-1	-0.844	-0.902	20.097	-0.351	-0.351	0.000	0.000	0.000	0.000
142	H	213	PHE	0	0.028	0.009	17.661	0.016	0.016	0.000	0.000	0.000	0.000
143	H	214	GLN	0	0.054	0.020	19.285	-0.074	-0.074	0.000	0.000	0.000	0.000
144	H	215	TYR	0	-0.024	-0.012	13.838	0.013	0.013	0.000	0.000	0.000	0.000
145	H	216	LEU	0	0.036	0.026	18.451	-0.044	-0.044	0.000	0.000	0.000	0.000
146	H	217	THR	0	-0.062	-0.023	15.437	0.028	0.028	0.000	0.000	0.000	0.000
147	H	218	ILE	0	0.036	0.010	18.747	-0.003	-0.003	0.000	0.000	0.000	0.000
148	H	219	GLY	0	0.043	0.013	19.476	0.002	0.002	0.000	0.000	0.000	0.000
149	H	220	VAL	0	-0.005	0.008	20.248	0.012	0.012	0.000	0.000	0.000	0.000
150	H	221	LYS	1	0.932	0.964	11.980	0.532	0.532	0.000	0.000	0.000	0.000
151	H	222	PHE	0	0.041	0.015	16.965	0.031	0.031	0.000	0.000	0.000	0.000
152	H	223	PHE	0	-0.002	-0.002	12.562	-0.038	-0.038	0.000	0.000	0.000	0.000
153	H	224	MET	0	0.045	0.019	15.231	0.034	0.034	0.000	0.000	0.000	0.000
154	H	225	LYS	1	0.964	0.967	15.683	0.016	0.016	0.000	0.000	0.000	0.000
155	H	226	HIS	0	0.012	0.013	13.558	0.006	0.006	0.000	0.000	0.000	0.000
156	H	227	GLY	0	0.022	0.025	10.495	0.034	0.034	0.000	0.000	0.000	0.000
157	H	228	LEU	0	-0.019	-0.002	10.343	-0.090	-0.090	0.000	0.000	0.000	0.000
158	H	229	ILE	0	-0.044	-0.011	9.601	0.024	0.024	0.000	0.000	0.000	0.000
159	H	230	LEU	0	0.016	-0.012	12.925	-0.040	-0.040	0.000	0.000	0.000	0.000
160	H	231	GLU	-1	-0.930	-0.973	12.763	-0.748	-0.748	0.000	0.000	0.000	0.000
161	H	232	LEU	0	0.022	0.021	16.531	0.001	0.001	0.000	0.000	0.000	0.000
162	H	233	GLN	0	-0.036	-0.039	13.852	0.009	0.009	0.000	0.000	0.000	0.000
163	H	234	LYS	1	0.824	0.933	19.536	0.261	0.261	0.000	0.000	0.000	0.000
164	H	235	ILE	0	-0.008	-0.016	17.482	-0.029	-0.029	0.000	0.000	0.000	0.000
165	H	236	TRP	0	-0.003	-0.014	21.183	0.029	0.029	0.000	0.000	0.000	0.000
166	H	237	GLN	0	-0.003	0.008	22.384	-0.044	-0.044	0.000	0.000	0.000	0.000
167	H	238	ILE	0	-0.041	-0.026	22.658	0.023	0.023	0.000	0.000	0.000	0.000
168	H	239	GLU	-1	-0.916	-0.965	25.216	-0.252	-0.252	0.000	0.000	0.000	0.000
169	H	240	GLU	-1	-0.887	-0.952	28.055	-0.179	-0.179	0.000	0.000	0.000	0.000
170	H	241	ALA	0	-0.028	-0.014	31.473	0.008	0.008	0.000	0.000	0.000	0.000
171	H	242	GLY	0	0.001	0.007	31.079	0.010	0.010	0.000	0.000	0.000	0.000
172	H	243	ASN	0	0.020	-0.006	26.638	-0.013	-0.013	0.000	0.000	0.000	0.000
173	H	244	SER	0	0.010	0.023	26.855	0.010	0.010	0.000	0.000	0.000	0.000
174	H	245	GLN	0	0.030	0.001	25.429	-0.027	-0.027	0.000	0.000	0.000	0.000
175	H	246	ILE	0	0.025	0.021	21.382	0.014	0.014	0.000	0.000	0.000	0.000
176	H	247	THR	0	-0.004	-0.007	21.234	-0.003	-0.003	0.000	0.000	0.000	0.000
177	H	248	SER	0	-0.060	-0.025	24.170	0.014	0.014	0.000	0.000	0.000	0.000
178	H	249	GLY	0	0.035	0.024	27.931	0.002	0.002	0.000	0.000	0.000	0.000
179	H	250	GLY	0	0.043	0.019	26.705	0.015	0.015	0.000	0.000	0.000	0.000
180	H	251	PHE	0	-0.058	-0.008	22.253	-0.013	-0.013	0.000	0.000	0.000	0.000
181	H	252	LEU	0	-0.003	0.004	16.270	0.014	0.014	0.000	0.000	0.000	0.000
182	H	253	LEU	0	-0.019	-0.020	18.532	-0.018	-0.018	0.000	0.000	0.000	0.000
183	H	254	LYS	1	0.884	0.949	8.531	1.179	1.179	0.000	0.000	0.000	0.000
184	H	255	ALA	0	0.025	0.025	13.773	0.018	0.018	0.000	0.000	0.000	0.000
185	H	256	TYR	0	-0.046	-0.044	7.204	-0.109	-0.109	0.000	0.000	0.000	0.000
186	H	257	ILE	0	0.075	0.046	6.930	0.089	0.089	0.000	0.000	0.000	0.000
187	H	258	ASN	0	0.008	0.009	2.548	-1.334	-0.853	0.637	-0.266	-0.853	0.003
188	H	259	VAL	0	0.019	0.003	2.958	-0.209	0.641	0.132	-0.252	-0.730	-0.001
189	H	260	SER	0	-0.003	-0.022	2.592	-1.572	0.963	1.911	-2.116	-2.330	-0.018
190	H	261	ARG	1	1.030	1.008	1.721	-10.749	-9.983	6.472	-3.921	-3.317	0.007
191	H	262	GLY	0	0.006	0.041	3.356	-1.625	-1.458	0.138	0.024	-0.329	-0.001
192	H	263	THR	0	-0.103	-0.068	5.941	-0.718	-0.718	0.000	0.000	0.000	0.000
193	H	264	ASP	-1	-0.861	-0.921	8.370	0.606	0.606	0.000	0.000	0.000	0.000
194	H	265	ILE	0	0.045	0.000	11.190	0.005	0.005	0.000	0.000	0.000	0.000
195	H	266	ASP	-1	-0.852	-0.900	13.251	0.370	0.370	0.000	0.000	0.000	0.000
196	H	267	ARG	1	0.944	0.957	8.289	-1.081	-1.081	0.000	0.000	0.000	0.000
197	H	268	ILE	0	0.013	0.021	7.306	-0.101	-0.101	0.000	0.000	0.000	0.000
198	H	269	ASN	0	0.082	0.028	10.757	-0.135	-0.135	0.000	0.000	0.000	0.000
199	H	270	TYR	0	-0.076	-0.050	12.950	-0.077	-0.077	0.000	0.000	0.000	0.000
200	H	271	THR	0	-0.014	-0.035	8.295	-0.070	-0.070	0.000	0.000	0.000	0.000
201	H	272	GLU	-1	-0.915	-0.963	11.549	-0.021	-0.021	0.000	0.000	0.000	0.000
202	H	273	THR	0	-0.034	-0.006	13.499	-0.047	-0.047	0.000	0.000	0.000	0.000
203	H	274	VAL	0	-0.031	-0.009	13.376	-0.028	-0.028	0.000	0.000	0.000	0.000
204	H	275	LEU	0	-0.005	-0.001	10.658	-0.028	-0.028	0.000	0.000	0.000	0.000
205	H	276	MET	0	-0.027	-0.012	14.895	-0.023	-0.023	0.000	0.000	0.000	0.000
206	H	277	ASN	0	-0.029	-0.025	18.137	-0.001	-0.001	0.000	0.000	0.000	0.000
207	H	278	LEU	0	0.046	0.037	16.357	-0.006	-0.006	0.000	0.000	0.000	0.000
208	H	279	LYS	1	0.901	0.948	18.679	0.140	0.140	0.000	0.000	0.000	0.000
209	H	280	LYS	1	0.864	0.934	20.259	0.055	0.055	0.000	0.000	0.000	0.000
210	H	281	GLU	-1	-0.937	-0.974	22.576	-0.079	-0.079	0.000	0.000	0.000	0.000
211	H	282	LEU	0	0.021	0.020	20.940	-0.001	-0.001	0.000	0.000	0.000	0.000
212	H	283	GLN	0	0.020	0.000	24.556	0.002	0.002	0.000	0.000	0.000	0.000
213	H	284	GLY	0	-0.077	-0.022	26.243	0.008	0.008	0.000	0.000	0.000	0.000
214	H	285	TYR	0	-0.027	-0.016	27.390	-0.001	-0.001	0.000	0.000	0.000	0.000
215	H	286	ILE	0	0.012	0.004	22.248	-0.007	-0.007	0.000	0.000	0.000	0.000
216	H	287	GLU	-1	-1.000	-0.996	23.829	-0.164	-0.164	0.000	0.000	0.000	0.000
217	H	288	LEU	0	0.010	0.009	17.679	-0.021	-0.021	0.000	0.000	0.000	0.000
218	H	289	SER	0	0.016	-0.013	19.233	0.020	0.020	0.000	0.000	0.000	0.000
219	H	290	VAL	0	-0.024	-0.009	14.917	-0.053	-0.053	0.000	0.000	0.000	0.000
220	H	291	PRO	0	0.014	0.028	14.479	0.035	0.035	0.000	0.000	0.000	0.000
221	H	292	ASP	-1	-0.812	-0.916	16.653	-0.260	-0.260	0.000	0.000	0.000	0.000
222	H	293	ARG	1	0.906	0.941	14.996	0.183	0.183	0.000	0.000	0.000	0.000
223	H	294	GLN	0	0.011	-0.009	15.526	-0.045	-0.045	0.000	0.000	0.000	0.000
224	H	295	SER	0	-0.057	-0.026	17.401	0.007	0.007	0.000	0.000	0.000	0.000
225	H	296	MET	0	-0.082	-0.039	10.481	-0.007	-0.007	0.000	0.000	0.000	0.000
226	H	297	ASP	-1	-0.783	-0.882	12.393	-0.552	-0.552	0.000	0.000	0.000	0.000
227	H	298	SER	0	-0.012	-0.002	12.441	0.002	0.002	0.000	0.000	0.000	0.000
228	H	299	ARG	1	0.873	0.920	14.494	0.319	0.319	0.000	0.000	0.000	0.000
229	H	300	VAL	0	-0.051	-0.017	16.444	0.013	0.013	0.000	0.000	0.000	0.000
230	H	301	ALA	0	0.002	0.005	19.839	0.023	0.023	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(H:2:VAL)