FMO DATABASE

FMODB ID: M3K1Z

Calculation Name: 2HZS-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HZS

Chain ID: D

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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2413261.566322
FMO2-HF: Nuclear repulsion	2328653.57482
FMO2-HF: Total energy	-84607.991502
FMO2-MP2: Total energy	-84854.750993

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(D:2:VAL)

Summations of interaction energy for fragment #1(D: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.
-31.907	-23.991	20.192	-10.976	-17.132	-0.045

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.048 / q_NPA : -0.034

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	D	4	GLN	0	0.043	0.025	3.188	-1.310	1.204	0.088	-1.120	-1.482	-0.004
4	D	5	LEU	0	0.000	0.006	4.957	0.292	0.377	-0.001	-0.008	-0.077	0.000
5	D	6	SER	0	-0.013	-0.021	8.257	0.011	0.011	0.000	0.000	0.000	0.000
6	D	7	LEU	0	0.010	0.002	11.047	0.092	0.092	0.000	0.000	0.000	0.000
7	D	8	PHE	0	0.001	-0.011	11.779	-0.056	-0.056	0.000	0.000	0.000	0.000
8	D	9	GLY	0	0.074	0.037	16.907	0.049	0.049	0.000	0.000	0.000	0.000
9	D	10	SER	0	-0.071	-0.015	20.353	-0.025	-0.025	0.000	0.000	0.000	0.000
10	D	11	ILE	0	0.057	0.032	23.097	0.019	0.019	0.000	0.000	0.000	0.000
11	D	12	GLY	0	0.044	0.030	26.384	-0.014	-0.014	0.000	0.000	0.000	0.000
12	D	13	ASP	-1	-0.822	-0.927	28.985	-0.208	-0.208	0.000	0.000	0.000	0.000
13	D	14	ASP	-1	-0.898	-0.950	30.116	-0.142	-0.142	0.000	0.000	0.000	0.000
14	D	15	GLY	0	-0.079	-0.032	30.228	0.009	0.009	0.000	0.000	0.000	0.000
15	D	16	TYR	0	-0.048	-0.029	24.753	-0.005	-0.005	0.000	0.000	0.000	0.000
16	D	17	ASP	-1	-0.835	-0.924	28.013	-0.163	-0.163	0.000	0.000	0.000	0.000
17	D	18	LEU	0	-0.018	-0.006	29.559	-0.001	-0.001	0.000	0.000	0.000	0.000
18	D	19	LEU	0	0.033	0.021	23.323	0.002	0.002	0.000	0.000	0.000	0.000
19	D	20	ILE	0	0.042	0.018	24.094	-0.008	-0.008	0.000	0.000	0.000	0.000
20	D	21	SER	0	-0.030	-0.021	26.139	0.003	0.003	0.000	0.000	0.000	0.000
21	D	22	THR	0	-0.029	-0.006	25.109	0.010	0.010	0.000	0.000	0.000	0.000
22	D	23	LEU	0	0.023	-0.003	20.823	0.006	0.006	0.000	0.000	0.000	0.000
23	D	24	THR	0	-0.019	-0.005	23.320	-0.001	-0.001	0.000	0.000	0.000	0.000
24	D	25	THR	0	-0.042	-0.013	25.255	0.009	0.009	0.000	0.000	0.000	0.000
25	D	26	ILE	0	-0.050	-0.001	21.396	0.007	0.007	0.000	0.000	0.000	0.000
26	D	27	SER	0	-0.098	-0.058	20.343	0.002	0.002	0.000	0.000	0.000	0.000
27	D	28	GLY	0	-0.035	-0.019	21.921	0.009	0.009	0.000	0.000	0.000	0.000
28	D	29	ASN	0	-0.072	-0.033	21.007	0.016	0.016	0.000	0.000	0.000	0.000
29	D	30	PRO	0	0.040	0.021	23.729	-0.008	-0.008	0.000	0.000	0.000	0.000
30	D	31	PRO	0	-0.013	0.001	21.776	-0.013	-0.013	0.000	0.000	0.000	0.000
31	D	32	LEU	0	-0.008	-0.001	18.272	0.013	0.013	0.000	0.000	0.000	0.000
32	D	33	LEU	0	-0.004	0.002	19.961	-0.033	-0.033	0.000	0.000	0.000	0.000
33	D	34	TYR	0	-0.044	-0.020	15.023	0.016	0.016	0.000	0.000	0.000	0.000
34	D	35	ASN	0	0.013	-0.017	18.161	-0.016	-0.016	0.000	0.000	0.000	0.000
35	D	36	SER	0	-0.015	-0.009	14.396	-0.058	-0.058	0.000	0.000	0.000	0.000
36	D	37	LEU	0	0.028	0.013	16.420	0.018	0.018	0.000	0.000	0.000	0.000
37	D	38	CYS	0	-0.049	-0.024	13.555	-0.120	-0.120	0.000	0.000	0.000	0.000
38	D	39	THR	0	0.022	0.012	15.730	0.069	0.069	0.000	0.000	0.000	0.000
39	D	40	VAL	0	0.005	-0.001	15.378	-0.074	-0.074	0.000	0.000	0.000	0.000
40	D	41	TRP	0	-0.031	-0.020	16.233	0.099	0.099	0.000	0.000	0.000	0.000
41	D	42	LYS	1	0.972	0.991	17.060	0.189	0.189	0.000	0.000	0.000	0.000
42	D	43	PRO	0	0.044	0.020	18.422	0.014	0.014	0.000	0.000	0.000	0.000
43	D	44	ASN	0	-0.007	-0.017	21.010	0.002	0.002	0.000	0.000	0.000	0.000
44	D	45	PRO	0	-0.012	-0.004	24.577	0.007	0.007	0.000	0.000	0.000	0.000
45	D	46	SER	0	-0.019	0.003	26.857	0.014	0.014	0.000	0.000	0.000	0.000
46	D	47	TYR	0	-0.094	-0.049	25.465	0.007	0.007	0.000	0.000	0.000	0.000
47	D	48	ASP	-1	-0.842	-0.924	26.260	-0.110	-0.110	0.000	0.000	0.000	0.000
48	D	49	VAL	0	-0.049	-0.026	23.560	0.012	0.012	0.000	0.000	0.000	0.000
49	D	50	GLU	-1	-0.925	-0.961	24.921	0.010	0.010	0.000	0.000	0.000	0.000
50	D	51	ASN	0	-0.003	0.017	21.168	-0.003	-0.003	0.000	0.000	0.000	0.000
51	D	52	VAL	0	-0.031	-0.024	21.659	0.018	0.018	0.000	0.000	0.000	0.000
52	D	53	ASN	0	0.063	0.038	17.810	-0.008	-0.008	0.000	0.000	0.000	0.000
53	D	54	SER	0	-0.048	-0.032	21.136	0.005	0.005	0.000	0.000	0.000	0.000
54	D	55	ARG	1	0.900	0.957	18.111	-0.297	-0.297	0.000	0.000	0.000	0.000
55	D	56	ASN	0	0.063	0.014	23.051	-0.002	-0.002	0.000	0.000	0.000	0.000
56	D	57	GLN	0	-0.063	-0.022	18.634	-0.007	-0.007	0.000	0.000	0.000	0.000
57	D	58	LEU	0	0.064	0.032	18.309	-0.012	-0.012	0.000	0.000	0.000	0.000
58	D	59	VAL	0	-0.026	-0.026	15.768	0.039	0.039	0.000	0.000	0.000	0.000
59	D	60	GLU	-1	-0.887	-0.942	16.379	-0.102	-0.102	0.000	0.000	0.000	0.000
60	D	61	PRO	0	0.013	0.027	15.987	-0.032	-0.032	0.000	0.000	0.000	0.000
61	D	62	ASN	0	0.079	0.038	11.867	-0.017	-0.017	0.000	0.000	0.000	0.000
62	D	63	ARG	1	0.778	0.872	14.610	0.424	0.424	0.000	0.000	0.000	0.000
63	D	64	ILE	0	-0.020	0.009	12.246	-0.092	-0.092	0.000	0.000	0.000	0.000
64	D	65	LYS	1	0.931	0.962	9.465	1.385	1.385	0.000	0.000	0.000	0.000
65	D	66	LEU	0	0.006	0.003	11.398	-0.130	-0.130	0.000	0.000	0.000	0.000
66	D	67	SER	0	-0.065	-0.038	11.090	0.037	0.037	0.000	0.000	0.000	0.000
67	D	68	LYS	1	0.985	0.992	13.091	0.362	0.362	0.000	0.000	0.000	0.000
68	D	69	GLU	-1	-0.884	-0.915	14.936	-0.459	-0.459	0.000	0.000	0.000	0.000
69	D	70	VAL	0	-0.035	-0.021	17.410	0.027	0.027	0.000	0.000	0.000	0.000
70	D	71	PRO	0	-0.001	0.016	21.123	0.000	0.000	0.000	0.000	0.000	0.000
71	D	72	PHE	0	0.109	0.020	21.697	0.002	0.002	0.000	0.000	0.000	0.000
72	D	73	SER	0	0.011	0.018	25.409	0.003	0.003	0.000	0.000	0.000	0.000
73	D	74	TYR	0	-0.100	-0.053	25.567	0.009	0.009	0.000	0.000	0.000	0.000
74	D	75	LEU	0	-0.022	-0.015	23.127	-0.006	-0.006	0.000	0.000	0.000	0.000
75	D	76	ILE	0	0.015	0.032	27.770	0.002	0.002	0.000	0.000	0.000	0.000
76	D	160	SER	0	0.042	0.021	23.921	0.010	0.010	0.000	0.000	0.000	0.000
77	D	161	CYS	0	-0.130	-0.060	19.759	-0.004	-0.004	0.000	0.000	0.000	0.000
78	D	162	SER	0	-0.010	-0.014	19.619	0.014	0.014	0.000	0.000	0.000	0.000
79	D	163	PRO	0	0.034	0.008	16.205	-0.015	-0.015	0.000	0.000	0.000	0.000
80	D	164	TRP	0	-0.003	-0.004	14.355	0.002	0.002	0.000	0.000	0.000	0.000
81	D	165	SER	0	-0.015	0.016	8.039	-0.037	-0.037	0.000	0.000	0.000	0.000
82	D	166	LEU	0	0.021	0.008	10.086	0.044	0.044	0.000	0.000	0.000	0.000
83	D	167	GLN	0	-0.025	-0.033	5.671	-0.294	-0.294	0.000	0.000	0.000	0.000
84	D	168	ILE	0	0.040	0.023	6.999	0.368	0.368	0.000	0.000	0.000	0.000
85	D	169	SER	0	-0.007	0.003	6.792	-0.429	-0.429	0.000	0.000	0.000	0.000
86	D	170	ASP	-1	-0.893	-0.928	7.665	0.161	0.161	0.000	0.000	0.000	0.000
87	D	171	ILE	0	-0.032	-0.004	9.494	-0.191	-0.191	0.000	0.000	0.000	0.000
88	D	172	PRO	0	-0.033	-0.019	10.257	0.080	0.080	0.000	0.000	0.000	0.000
89	D	173	ALA	0	0.053	0.028	10.908	0.142	0.142	0.000	0.000	0.000	0.000
90	D	174	ALA	0	-0.028	-0.032	12.685	-0.061	-0.061	0.000	0.000	0.000	0.000
91	D	175	GLY	0	0.023	0.005	16.446	0.045	0.045	0.000	0.000	0.000	0.000
92	D	176	ASN	0	-0.038	-0.010	18.790	-0.028	-0.028	0.000	0.000	0.000	0.000
93	D	177	ASN	0	0.012	-0.004	21.315	0.008	0.008	0.000	0.000	0.000	0.000
94	D	178	ARG	1	0.917	0.973	14.378	0.282	0.282	0.000	0.000	0.000	0.000
95	D	179	SER	0	0.006	0.000	16.390	-0.023	-0.023	0.000	0.000	0.000	0.000
96	D	180	VAL	0	0.041	-0.004	11.649	-0.034	-0.034	0.000	0.000	0.000	0.000
97	D	181	SER	0	-0.060	-0.008	11.303	0.016	0.016	0.000	0.000	0.000	0.000
98	D	182	MET	0	0.049	0.019	8.172	-0.096	-0.096	0.000	0.000	0.000	0.000
99	D	183	GLN	0	-0.039	-0.031	6.273	0.133	0.133	0.000	0.000	0.000	0.000
100	D	184	THR	0	-0.012	-0.030	3.503	-1.408	-1.067	0.006	-0.122	-0.225	0.000
101	D	185	ILE	0	-0.009	-0.012	2.207	0.106	0.495	3.528	-1.355	-2.562	0.000
102	D	186	ALA	0	-0.038	-0.016	2.207	-8.856	-8.430	6.210	-3.141	-3.495	-0.047
103	D	187	GLU	-1	-0.882	-0.971	4.304	-2.606	-2.399	-0.001	-0.018	-0.189	0.000
104	D	188	THR	0	-0.052	-0.016	5.751	0.477	0.477	0.000	0.000	0.000	0.000
105	D	189	ILE	0	0.010	0.005	8.894	-0.094	-0.094	0.000	0.000	0.000	0.000
106	D	190	ILE	0	-0.031	-0.002	11.578	0.132	0.132	0.000	0.000	0.000	0.000
107	D	191	LEU	0	0.037	0.007	15.089	-0.015	-0.015	0.000	0.000	0.000	0.000
108	D	192	SER	0	-0.041	-0.019	17.495	0.019	0.019	0.000	0.000	0.000	0.000
109	D	193	SER	0	0.002	-0.016	20.724	-0.003	-0.003	0.000	0.000	0.000	0.000
110	D	194	ALA	0	0.032	0.007	23.327	0.008	0.008	0.000	0.000	0.000	0.000
111	D	195	GLY	0	0.014	0.011	26.835	0.000	0.000	0.000	0.000	0.000	0.000
112	D	196	LYS	1	0.933	0.957	29.595	0.075	0.075	0.000	0.000	0.000	0.000
113	D	197	ASN	0	0.024	0.016	27.635	-0.001	-0.001	0.000	0.000	0.000	0.000
114	D	198	SER	0	0.048	0.034	25.475	-0.010	-0.010	0.000	0.000	0.000	0.000
115	D	199	SER	0	0.070	0.078	24.310	-0.022	-0.022	0.000	0.000	0.000	0.000
116	D	200	VAL	0	0.105	0.031	18.483	0.012	0.012	0.000	0.000	0.000	0.000
117	D	201	SER	0	0.014	-0.002	20.924	-0.016	-0.016	0.000	0.000	0.000	0.000
118	D	202	SER	0	-0.023	-0.023	23.155	0.013	0.013	0.000	0.000	0.000	0.000
119	D	203	LEU	0	-0.013	-0.015	20.396	0.011	0.011	0.000	0.000	0.000	0.000
120	D	204	MET	0	0.018	0.032	15.898	0.002	0.002	0.000	0.000	0.000	0.000
121	D	205	ASN	0	-0.037	-0.030	20.173	0.021	0.021	0.000	0.000	0.000	0.000
122	D	206	GLY	0	-0.052	-0.018	23.516	0.016	0.016	0.000	0.000	0.000	0.000
123	D	207	LEU	0	-0.039	-0.024	16.699	0.019	0.019	0.000	0.000	0.000	0.000
124	D	208	GLY	0	-0.019	0.003	20.564	0.008	0.008	0.000	0.000	0.000	0.000
125	D	209	TYR	0	-0.065	-0.040	16.028	0.006	0.006	0.000	0.000	0.000	0.000
126	D	210	VAL	0	-0.020	-0.003	21.008	0.017	0.017	0.000	0.000	0.000	0.000
127	D	211	PHE	0	0.007	0.005	21.132	-0.032	-0.032	0.000	0.000	0.000	0.000
128	D	212	GLU	-1	-0.863	-0.908	20.115	-0.319	-0.319	0.000	0.000	0.000	0.000
129	D	213	PHE	0	0.054	0.012	17.636	0.013	0.013	0.000	0.000	0.000	0.000
130	D	214	GLN	0	0.028	0.003	19.268	-0.063	-0.063	0.000	0.000	0.000	0.000
131	D	215	TYR	0	-0.015	-0.003	13.879	0.009	0.009	0.000	0.000	0.000	0.000
132	D	216	LEU	0	0.019	0.015	18.413	-0.045	-0.045	0.000	0.000	0.000	0.000
133	D	217	THR	0	-0.065	-0.015	15.443	0.023	0.023	0.000	0.000	0.000	0.000
134	D	218	ILE	0	0.040	0.015	18.560	-0.010	-0.010	0.000	0.000	0.000	0.000
135	D	219	GLY	0	0.035	0.008	19.527	0.007	0.007	0.000	0.000	0.000	0.000
136	D	220	VAL	0	-0.006	0.007	20.250	0.008	0.008	0.000	0.000	0.000	0.000
137	D	221	LYS	1	0.927	0.966	12.016	0.602	0.602	0.000	0.000	0.000	0.000
138	D	222	PHE	0	0.036	0.014	16.865	0.034	0.034	0.000	0.000	0.000	0.000
139	D	223	PHE	0	-0.008	-0.008	12.551	-0.046	-0.046	0.000	0.000	0.000	0.000
140	D	224	MET	0	0.041	0.020	15.208	0.042	0.042	0.000	0.000	0.000	0.000
141	D	225	LYS	1	0.964	0.966	15.226	0.056	0.056	0.000	0.000	0.000	0.000
142	D	226	HIS	0	0.013	0.022	13.512	0.000	0.000	0.000	0.000	0.000	0.000
143	D	227	GLY	0	0.025	0.026	10.393	0.015	0.015	0.000	0.000	0.000	0.000
144	D	228	LEU	0	-0.016	0.004	10.201	-0.109	-0.109	0.000	0.000	0.000	0.000
145	D	229	ILE	0	-0.047	-0.011	9.916	0.043	0.043	0.000	0.000	0.000	0.000
146	D	230	LEU	0	0.023	-0.016	12.867	-0.031	-0.031	0.000	0.000	0.000	0.000
147	D	231	GLU	-1	-0.941	-0.978	12.800	-0.801	-0.801	0.000	0.000	0.000	0.000
148	D	232	LEU	0	0.023	0.015	16.579	0.007	0.007	0.000	0.000	0.000	0.000
149	D	233	GLN	0	-0.040	-0.039	13.972	0.016	0.016	0.000	0.000	0.000	0.000
150	D	234	LYS	1	0.829	0.935	19.550	0.274	0.274	0.000	0.000	0.000	0.000
151	D	235	ILE	0	0.002	-0.016	17.476	-0.033	-0.033	0.000	0.000	0.000	0.000
152	D	236	TRP	0	-0.005	-0.020	21.059	0.032	0.032	0.000	0.000	0.000	0.000
153	D	237	GLN	0	0.011	0.006	22.195	-0.049	-0.049	0.000	0.000	0.000	0.000
154	D	238	ILE	0	-0.059	-0.035	23.050	0.021	0.021	0.000	0.000	0.000	0.000
155	D	239	GLU	-1	-0.914	-0.960	25.102	-0.248	-0.248	0.000	0.000	0.000	0.000
156	D	240	GLU	-1	-0.894	-0.954	27.727	-0.186	-0.186	0.000	0.000	0.000	0.000
157	D	241	ALA	0	-0.070	-0.026	31.275	0.009	0.009	0.000	0.000	0.000	0.000
158	D	242	GLY	0	0.008	0.011	30.996	0.009	0.009	0.000	0.000	0.000	0.000
159	D	243	ASN	0	-0.022	-0.023	27.513	-0.019	-0.019	0.000	0.000	0.000	0.000
160	D	244	SER	0	0.035	0.024	27.322	0.008	0.008	0.000	0.000	0.000	0.000
161	D	245	GLN	0	0.011	0.002	25.464	-0.027	-0.027	0.000	0.000	0.000	0.000
162	D	246	ILE	0	0.047	0.031	21.432	0.013	0.013	0.000	0.000	0.000	0.000
163	D	247	THR	0	-0.020	-0.003	21.230	-0.003	-0.003	0.000	0.000	0.000	0.000
164	D	248	SER	0	-0.029	-0.022	24.241	0.013	0.013	0.000	0.000	0.000	0.000
165	D	249	GLY	0	0.004	0.014	27.984	0.004	0.004	0.000	0.000	0.000	0.000
166	D	250	GLY	0	0.056	0.026	26.891	0.014	0.014	0.000	0.000	0.000	0.000
167	D	251	PHE	0	-0.048	-0.011	22.376	-0.014	-0.014	0.000	0.000	0.000	0.000
168	D	252	LEU	0	-0.012	-0.002	16.339	0.013	0.013	0.000	0.000	0.000	0.000
169	D	253	LEU	0	-0.021	-0.015	18.461	-0.020	-0.020	0.000	0.000	0.000	0.000
170	D	254	LYS	1	0.875	0.948	8.781	1.241	1.241	0.000	0.000	0.000	0.000
171	D	255	ALA	0	0.032	0.032	13.829	0.011	0.011	0.000	0.000	0.000	0.000
172	D	256	TYR	0	-0.033	-0.039	7.201	-0.102	-0.102	0.000	0.000	0.000	0.000
173	D	257	ILE	0	0.058	0.038	6.991	0.096	0.096	0.000	0.000	0.000	0.000
174	D	258	ASN	0	0.026	0.018	2.608	-1.248	-0.761	0.546	-0.243	-0.789	0.002
175	D	259	VAL	0	0.029	0.012	3.220	-0.001	0.658	0.054	-0.175	-0.537	-0.001
176	D	260	SER	0	-0.003	0.004	2.564	-1.690	0.245	1.447	-1.509	-1.872	-0.011
177	D	261	ARG	1	0.956	0.961	2.170	-14.094	-12.617	8.104	-3.856	-5.725	0.016
178	D	262	GLY	0	-0.003	0.022	3.075	-1.575	-2.179	0.211	0.571	-0.179	0.000
179	D	263	THR	0	-0.080	-0.055	5.502	-0.574	-0.574	0.000	0.000	0.000	0.000
180	D	264	ASP	-1	-0.834	-0.914	7.632	0.490	0.490	0.000	0.000	0.000	0.000
181	D	265	ILE	0	0.061	0.007	11.221	-0.065	-0.065	0.000	0.000	0.000	0.000
182	D	266	ASP	-1	-0.834	-0.886	12.782	0.306	0.306	0.000	0.000	0.000	0.000
183	D	267	ARG	1	0.903	0.943	8.580	-0.798	-0.798	0.000	0.000	0.000	0.000
184	D	268	ILE	0	0.001	0.016	7.280	-0.096	-0.096	0.000	0.000	0.000	0.000
185	D	269	ASN	0	0.066	0.016	10.841	-0.090	-0.090	0.000	0.000	0.000	0.000
186	D	270	TYR	0	-0.055	-0.044	13.053	-0.066	-0.066	0.000	0.000	0.000	0.000
187	D	271	THR	0	-0.009	-0.042	8.397	-0.070	-0.070	0.000	0.000	0.000	0.000
188	D	272	GLU	-1	-0.892	-0.944	11.601	-0.089	-0.089	0.000	0.000	0.000	0.000
189	D	273	THR	0	-0.052	-0.010	13.540	-0.034	-0.034	0.000	0.000	0.000	0.000
190	D	274	VAL	0	0.021	0.017	13.472	-0.022	-0.022	0.000	0.000	0.000	0.000
191	D	275	LEU	0	-0.021	-0.008	10.578	-0.024	-0.024	0.000	0.000	0.000	0.000
192	D	276	MET	0	-0.017	-0.013	14.913	-0.011	-0.011	0.000	0.000	0.000	0.000
193	D	277	ASN	0	-0.068	-0.045	18.143	0.011	0.011	0.000	0.000	0.000	0.000
194	D	278	LEU	0	0.109	0.062	16.486	0.002	0.002	0.000	0.000	0.000	0.000
195	D	279	LYS	1	0.887	0.959	18.935	0.178	0.178	0.000	0.000	0.000	0.000
196	D	280	LYS	1	0.829	0.911	20.543	0.094	0.094	0.000	0.000	0.000	0.000
197	D	281	GLU	-1	-0.957	-0.980	22.386	-0.118	-0.118	0.000	0.000	0.000	0.000
198	D	282	LEU	0	0.023	0.010	20.963	0.005	0.005	0.000	0.000	0.000	0.000
199	D	283	GLN	0	0.014	0.000	24.571	0.006	0.006	0.000	0.000	0.000	0.000
200	D	284	GLY	0	-0.039	-0.016	26.275	0.007	0.007	0.000	0.000	0.000	0.000
201	D	285	TYR	0	-0.021	-0.002	26.723	0.003	0.003	0.000	0.000	0.000	0.000
202	D	286	ILE	0	0.008	-0.009	22.766	-0.008	-0.008	0.000	0.000	0.000	0.000
203	D	287	GLU	-1	-1.009	-0.990	23.810	-0.188	-0.188	0.000	0.000	0.000	0.000
204	D	288	LEU	0	0.024	0.019	17.711	-0.019	-0.019	0.000	0.000	0.000	0.000
205	D	289	SER	0	0.002	-0.021	19.386	0.020	0.020	0.000	0.000	0.000	0.000
206	D	290	VAL	0	-0.023	-0.004	15.164	-0.055	-0.055	0.000	0.000	0.000	0.000
207	D	291	PRO	0	0.002	0.017	14.506	0.039	0.039	0.000	0.000	0.000	0.000
208	D	292	ASP	-1	-0.818	-0.923	16.515	-0.256	-0.256	0.000	0.000	0.000	0.000
209	D	293	ARG	1	0.885	0.943	14.966	0.145	0.145	0.000	0.000	0.000	0.000
210	D	294	GLN	0	0.032	0.002	15.478	-0.067	-0.067	0.000	0.000	0.000	0.000
211	D	295	SER	0	-0.053	-0.023	17.357	0.005	0.005	0.000	0.000	0.000	0.000
212	D	296	MET	0	-0.086	-0.040	10.599	-0.014	-0.014	0.000	0.000	0.000	0.000
213	D	297	ASP	-1	-0.772	-0.889	12.368	-0.478	-0.478	0.000	0.000	0.000	0.000
214	D	298	SER	0	-0.016	-0.013	12.579	-0.013	-0.013	0.000	0.000	0.000	0.000
215	D	299	ARG	1	0.850	0.912	14.356	0.237	0.237	0.000	0.000	0.000	0.000
216	D	300	VAL	0	-0.070	-0.036	16.436	0.002	0.002	0.000	0.000	0.000	0.000
217	D	301	ALA	0	0.012	0.016	19.849	0.039	0.039	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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