FMO DATABASE

FMODB ID: 6NJKZ

Calculation Name: 5HK8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HK8

Chain ID: A

ChEMBL ID:

UniProt ID: O23512

Base Structure: X-ray

Registration Date: 2023-09-20

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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3029860.214318
FMO2-HF: Nuclear repulsion	2938303.137466
FMO2-HF: Total energy	-91557.076852
FMO2-MP2: Total energy	-91827.189085

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(A:10:VAL)

Summations of interaction energy for fragment #1(A:10: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.
-5.314	0.053	0.753	-2.345	-3.773	-0.014

Interaction energy analysis for fragmet #1(A:10:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.026

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	A	12	HIS	0	0.025	0.024	3.136	-2.256	0.148	0.114	-1.139	-1.378	-0.002
4	A	13	PHE	0	0.046	0.027	4.814	0.314	0.406	-0.001	-0.009	-0.082	0.000
5	A	14	VAL	0	0.005	-0.012	8.048	-0.046	-0.046	0.000	0.000	0.000	0.000
6	A	15	PHE	0	-0.002	-0.006	10.025	0.064	0.064	0.000	0.000	0.000	0.000
7	A	16	VAL	0	0.005	-0.006	14.037	0.000	0.000	0.000	0.000	0.000	0.000
8	A	17	HIS	0	-0.004	0.009	17.596	0.010	0.010	0.000	0.000	0.000	0.000
9	A	18	GLY	0	0.124	0.055	20.368	0.006	0.006	0.000	0.000	0.000	0.000
10	A	19	ALA	0	0.027	0.007	23.899	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	20	SER	0	-0.019	-0.009	27.318	0.003	0.003	0.000	0.000	0.000	0.000
12	A	21	HIS	0	-0.023	-0.001	23.248	0.000	0.000	0.000	0.000	0.000	0.000
13	A	22	GLY	0	0.052	0.007	22.057	0.002	0.002	0.000	0.000	0.000	0.000
14	A	23	ALA	0	0.026	0.003	16.974	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	24	TRP	0	0.016	-0.010	17.753	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	25	CYS	0	-0.071	-0.025	20.080	0.001	0.001	0.000	0.000	0.000	0.000
17	A	26	TRP	0	0.031	0.009	15.059	0.007	0.007	0.000	0.000	0.000	0.000
18	A	27	TYR	0	-0.036	-0.029	15.528	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	28	LYS	1	0.819	0.912	16.331	0.103	0.103	0.000	0.000	0.000	0.000
20	A	29	LEU	0	0.014	0.008	13.385	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	30	THR	0	0.024	-0.006	10.897	0.003	0.003	0.000	0.000	0.000	0.000
22	A	31	THR	0	0.004	0.010	10.702	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	32	LEU	0	-0.045	-0.016	11.924	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	33	LEU	0	-0.010	-0.013	8.200	0.014	0.014	0.000	0.000	0.000	0.000
25	A	34	ASP	-1	-0.897	-0.936	7.237	-0.762	-0.762	0.000	0.000	0.000	0.000
26	A	35	ALA	0	-0.061	-0.025	7.612	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	36	ALA	0	-0.066	-0.028	8.428	0.067	0.067	0.000	0.000	0.000	0.000
28	A	37	GLY	0	-0.024	-0.003	5.040	0.115	0.177	-0.001	-0.008	-0.053	0.000
29	A	38	PHE	0	-0.035	-0.023	2.780	-3.241	-1.369	0.418	-0.918	-1.371	-0.011
30	A	39	LYS	1	0.921	0.973	2.954	0.393	1.309	0.223	-0.267	-0.872	-0.001
31	A	40	SER	0	0.032	0.006	4.248	-0.026	-0.005	0.000	-0.004	-0.017	0.000
32	A	41	THR	0	-0.053	-0.035	7.674	0.034	0.034	0.000	0.000	0.000	0.000
33	A	42	SER	0	0.016	0.014	10.415	0.018	0.018	0.000	0.000	0.000	0.000
34	A	43	VAL	0	-0.010	0.000	13.939	0.005	0.005	0.000	0.000	0.000	0.000
35	A	44	ASP	-1	-0.795	-0.882	16.692	-0.177	-0.177	0.000	0.000	0.000	0.000
36	A	45	LEU	0	-0.026	-0.019	20.160	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	46	THR	0	-0.032	-0.044	22.378	0.001	0.001	0.000	0.000	0.000	0.000
38	A	47	GLY	0	0.018	0.002	25.649	0.008	0.008	0.000	0.000	0.000	0.000
39	A	48	ALA	0	-0.028	-0.011	23.986	0.008	0.008	0.000	0.000	0.000	0.000
40	A	49	GLY	0	0.031	0.014	23.063	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	50	ILE	0	-0.068	-0.030	21.930	0.014	0.014	0.000	0.000	0.000	0.000
42	A	51	SER	0	0.001	0.020	24.767	0.005	0.005	0.000	0.000	0.000	0.000
43	A	52	LEU	0	0.019	-0.002	25.840	0.009	0.009	0.000	0.000	0.000	0.000
44	A	53	ILE	0	-0.033	-0.004	27.821	0.008	0.008	0.000	0.000	0.000	0.000
45	A	54	ASP	-1	-0.789	-0.889	30.039	-0.079	-0.079	0.000	0.000	0.000	0.000
46	A	55	SER	0	0.033	-0.018	30.171	0.001	0.001	0.000	0.000	0.000	0.000
47	A	56	ASN	0	-0.042	-0.025	31.812	0.006	0.006	0.000	0.000	0.000	0.000
48	A	57	ILE	0	-0.012	-0.003	33.644	0.004	0.004	0.000	0.000	0.000	0.000
49	A	58	VAL	0	-0.063	-0.024	29.106	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	59	PHE	0	-0.020	-0.024	32.479	0.001	0.001	0.000	0.000	0.000	0.000
51	A	60	ASP	-1	-0.783	-0.904	30.922	-0.074	-0.074	0.000	0.000	0.000	0.000
52	A	61	SER	0	0.041	0.023	27.919	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	62	ASP	-1	-0.818	-0.913	26.780	-0.107	-0.107	0.000	0.000	0.000	0.000
54	A	63	GLN	0	-0.064	-0.030	26.487	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	64	TYR	0	0.018	0.007	24.640	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	65	ASN	0	0.069	0.037	22.637	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	66	ARG	1	0.885	0.957	21.640	0.099	0.099	0.000	0.000	0.000	0.000
58	A	67	PRO	0	0.008	0.005	20.046	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	68	LEU	0	0.017	0.015	15.914	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	69	PHE	0	0.005	-0.021	17.264	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	70	SER	0	0.000	0.007	19.005	0.003	0.003	0.000	0.000	0.000	0.000
62	A	71	LEU	0	-0.016	0.004	11.687	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	72	LEU	0	0.005	-0.003	13.299	-0.044	-0.044	0.000	0.000	0.000	0.000
64	A	73	SER	0	0.009	-0.006	15.338	0.011	0.011	0.000	0.000	0.000	0.000
65	A	74	ASP	-1	-0.946	-0.968	15.371	-0.235	-0.235	0.000	0.000	0.000	0.000
66	A	75	LEU	0	-0.075	-0.019	9.734	-0.062	-0.062	0.000	0.000	0.000	0.000
67	A	76	PRO	0	0.014	-0.008	9.409	0.071	0.071	0.000	0.000	0.000	0.000
68	A	77	PRO	0	-0.009	-0.010	11.809	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	78	HIS	0	0.014	0.009	9.779	0.054	0.054	0.000	0.000	0.000	0.000
70	A	79	HIS	0	-0.038	-0.007	6.029	0.183	0.183	0.000	0.000	0.000	0.000
71	A	80	LYS	1	0.898	0.957	7.529	0.040	0.040	0.000	0.000	0.000	0.000
72	A	81	VAL	0	-0.043	-0.018	7.696	-0.293	-0.293	0.000	0.000	0.000	0.000
73	A	82	ILE	0	0.003	0.017	8.471	0.183	0.183	0.000	0.000	0.000	0.000
74	A	83	LEU	0	0.013	0.009	10.610	-0.076	-0.076	0.000	0.000	0.000	0.000
75	A	84	VAL	0	0.023	0.011	12.235	0.051	0.051	0.000	0.000	0.000	0.000
76	A	85	GLY	0	0.032	0.022	14.996	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	86	HIS	0	-0.028	-0.014	18.496	0.007	0.007	0.000	0.000	0.000	0.000
78	A	87	SER	0	0.020	0.018	21.157	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	88	ILE	0	0.022	0.000	24.692	0.001	0.001	0.000	0.000	0.000	0.000
80	A	89	GLY	0	0.030	0.022	21.718	0.001	0.001	0.000	0.000	0.000	0.000
81	A	90	GLY	0	-0.045	-0.027	21.476	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	91	GLY	0	0.070	0.037	22.512	0.003	0.003	0.000	0.000	0.000	0.000
83	A	92	SER	0	-0.048	-0.042	21.272	0.005	0.005	0.000	0.000	0.000	0.000
84	A	93	VAL	0	-0.049	-0.019	17.514	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	94	THR	0	0.078	0.049	19.812	0.001	0.001	0.000	0.000	0.000	0.000
86	A	95	GLU	-1	-0.828	-0.904	22.450	-0.077	-0.077	0.000	0.000	0.000	0.000
87	A	96	ALA	0	-0.030	-0.025	18.300	0.002	0.002	0.000	0.000	0.000	0.000
88	A	97	LEU	0	-0.014	-0.006	17.928	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	98	CYS	0	-0.068	-0.022	19.873	0.020	0.020	0.000	0.000	0.000	0.000
90	A	99	LYS	1	0.803	0.910	22.061	0.099	0.099	0.000	0.000	0.000	0.000
91	A	100	PHE	0	-0.003	-0.007	17.328	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	101	THR	0	0.025	0.011	17.074	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	102	ASP	-1	-0.899	-0.945	16.296	0.005	0.005	0.000	0.000	0.000	0.000
94	A	103	LYS	1	0.770	0.877	13.068	0.250	0.250	0.000	0.000	0.000	0.000
95	A	104	ILE	0	-0.017	-0.005	12.477	-0.081	-0.081	0.000	0.000	0.000	0.000
96	A	105	SER	0	-0.072	-0.036	10.390	0.074	0.074	0.000	0.000	0.000	0.000
97	A	106	MET	0	0.010	-0.001	12.007	0.069	0.069	0.000	0.000	0.000	0.000
98	A	107	ALA	0	0.010	0.025	13.762	-0.066	-0.066	0.000	0.000	0.000	0.000
99	A	108	ILE	0	-0.026	-0.027	13.301	0.030	0.030	0.000	0.000	0.000	0.000
100	A	109	TYR	0	-0.024	-0.039	16.901	-0.024	-0.024	0.000	0.000	0.000	0.000
101	A	110	LEU	0	-0.019	-0.007	18.328	0.014	0.014	0.000	0.000	0.000	0.000
102	A	111	ALA	0	0.028	0.004	20.788	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	112	ALA	0	-0.053	-0.020	22.206	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	113	SER	0	0.001	-0.004	24.216	0.012	0.012	0.000	0.000	0.000	0.000
105	A	114	MET	0	-0.032	-0.006	23.849	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	115	VAL	0	0.016	0.010	25.531	0.008	0.008	0.000	0.000	0.000	0.000
107	A	116	GLN	0	-0.018	-0.007	27.357	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	117	PRO	0	0.003	-0.015	26.096	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	118	GLY	0	0.002	0.005	29.063	0.006	0.006	0.000	0.000	0.000	0.000
110	A	119	SER	0	-0.067	-0.018	31.925	0.003	0.003	0.000	0.000	0.000	0.000
111	A	135	ILE	0	0.000	0.015	38.028	0.000	0.000	0.000	0.000	0.000	0.000
112	A	136	TRP	0	0.032	0.010	33.162	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	137	GLU	-1	-0.940	-0.977	38.508	-0.049	-0.049	0.000	0.000	0.000	0.000
114	A	138	TYR	0	-0.001	-0.020	38.548	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	139	THR	0	-0.022	-0.002	38.406	0.001	0.001	0.000	0.000	0.000	0.000
116	A	140	TYR	0	0.015	-0.004	40.362	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	141	GLY	0	0.017	0.006	40.551	0.001	0.001	0.000	0.000	0.000	0.000
118	A	142	GLU	-1	-0.846	-0.903	41.485	-0.048	-0.048	0.000	0.000	0.000	0.000
119	A	143	GLY	0	0.013	0.009	44.066	0.002	0.002	0.000	0.000	0.000	0.000
120	A	144	THR	0	0.003	-0.027	46.144	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	145	ASP	-1	-0.882	-0.919	48.011	-0.034	-0.034	0.000	0.000	0.000	0.000
122	A	146	LYS	1	0.846	0.936	44.850	0.037	0.037	0.000	0.000	0.000	0.000
123	A	147	PRO	0	0.022	0.005	42.037	0.000	0.000	0.000	0.000	0.000	0.000
124	A	148	PRO	0	-0.005	0.007	39.924	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	149	THR	0	-0.016	-0.024	37.568	0.001	0.001	0.000	0.000	0.000	0.000
126	A	150	GLY	0	0.008	0.012	35.242	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	151	VAL	0	-0.042	-0.021	33.834	0.005	0.005	0.000	0.000	0.000	0.000
128	A	152	LEU	0	0.048	0.028	32.623	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	153	MET	0	-0.026	0.018	33.401	0.004	0.004	0.000	0.000	0.000	0.000
130	A	154	LYS	1	0.913	0.959	35.703	0.039	0.039	0.000	0.000	0.000	0.000
131	A	155	PRO	0	0.047	0.014	36.518	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	156	GLU	-1	-0.891	-0.957	37.316	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	157	PHE	0	-0.021	-0.021	37.852	0.002	0.002	0.000	0.000	0.000	0.000
134	A	158	ILE	0	0.018	0.008	32.217	0.000	0.000	0.000	0.000	0.000	0.000
135	A	159	ARG	1	0.963	0.981	32.867	0.045	0.045	0.000	0.000	0.000	0.000
136	A	160	HIS	0	-0.019	-0.010	33.572	0.001	0.001	0.000	0.000	0.000	0.000
137	A	161	TYR	0	0.032	0.007	33.714	0.002	0.002	0.000	0.000	0.000	0.000
138	A	162	TYR	0	0.034	0.014	28.858	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	163	TYR	0	-0.020	-0.020	26.546	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	164	SER	0	0.003	0.021	30.071	0.000	0.000	0.000	0.000	0.000	0.000
141	A	165	GLN	0	-0.072	-0.045	29.194	0.009	0.009	0.000	0.000	0.000	0.000
142	A	166	SER	0	-0.014	-0.026	27.328	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	167	PRO	0	0.006	0.012	26.223	0.006	0.006	0.000	0.000	0.000	0.000
144	A	168	LEU	0	0.033	-0.006	29.377	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	169	GLU	-1	-0.885	-0.935	26.424	-0.095	-0.095	0.000	0.000	0.000	0.000
146	A	170	ASP	-1	-0.698	-0.839	24.734	-0.114	-0.114	0.000	0.000	0.000	0.000
147	A	171	VAL	0	-0.029	0.006	27.532	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	172	THR	0	-0.051	-0.026	30.547	0.001	0.001	0.000	0.000	0.000	0.000
149	A	173	LEU	0	0.009	0.016	23.765	0.001	0.001	0.000	0.000	0.000	0.000
150	A	174	SER	0	0.049	0.004	27.202	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	175	SER	0	-0.088	-0.042	28.396	0.002	0.002	0.000	0.000	0.000	0.000
152	A	176	LYS	1	0.854	0.926	30.356	0.078	0.078	0.000	0.000	0.000	0.000
153	A	177	LEU	0	-0.006	-0.008	24.740	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	178	LEU	0	-0.060	-0.008	28.045	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	179	ARG	1	0.813	0.913	27.587	0.118	0.118	0.000	0.000	0.000	0.000
156	A	180	PRO	0	0.024	0.007	30.586	0.000	0.000	0.000	0.000	0.000	0.000
157	A	181	ALA	0	-0.003	0.011	30.228	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	182	PRO	0	0.045	0.028	29.198	0.006	0.006	0.000	0.000	0.000	0.000
159	A	183	MET	0	-0.015	0.000	32.005	0.001	0.001	0.000	0.000	0.000	0.000
160	A	184	ARG	1	0.756	0.847	34.282	0.051	0.051	0.000	0.000	0.000	0.000
161	A	185	ALA	0	0.054	0.043	29.888	0.002	0.002	0.000	0.000	0.000	0.000
162	A	186	PHE	0	0.005	-0.027	27.868	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	187	GLN	0	-0.051	-0.013	31.405	0.004	0.004	0.000	0.000	0.000	0.000
164	A	188	ASP	-1	-0.859	-0.924	32.254	-0.047	-0.047	0.000	0.000	0.000	0.000
165	A	189	LEU	0	-0.063	-0.010	26.188	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	190	ASP	-1	-0.857	-0.943	26.793	-0.054	-0.054	0.000	0.000	0.000	0.000
167	A	191	LYS	1	0.810	0.914	29.303	0.050	0.050	0.000	0.000	0.000	0.000
168	A	192	LEU	0	-0.008	-0.009	26.302	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	193	PRO	0	0.002	0.001	30.258	0.005	0.005	0.000	0.000	0.000	0.000
170	A	194	PRO	0	0.034	0.010	30.052	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	195	ASN	0	0.034	0.011	24.423	0.008	0.008	0.000	0.000	0.000	0.000
172	A	196	PRO	0	0.025	0.006	26.202	0.002	0.002	0.000	0.000	0.000	0.000
173	A	197	GLU	-1	-0.821	-0.904	21.699	0.058	0.058	0.000	0.000	0.000	0.000
174	A	198	ALA	0	0.004	-0.009	21.570	0.007	0.007	0.000	0.000	0.000	0.000
175	A	199	GLU	-1	-0.844	-0.902	22.094	0.017	0.017	0.000	0.000	0.000	0.000
176	A	200	LYS	1	0.760	0.881	20.965	-0.046	-0.046	0.000	0.000	0.000	0.000
177	A	201	VAL	0	-0.044	-0.003	16.261	0.025	0.025	0.000	0.000	0.000	0.000
178	A	202	PRO	0	-0.002	0.013	15.863	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	203	ARG	1	0.928	0.969	17.559	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	204	VAL	0	-0.017	-0.016	16.904	0.021	0.021	0.000	0.000	0.000	0.000
181	A	205	TYR	0	0.016	0.004	19.464	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	206	ILE	0	-0.047	-0.038	17.364	0.011	0.011	0.000	0.000	0.000	0.000
183	A	207	LYS	1	0.872	0.911	21.934	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	208	THR	0	-0.062	-0.023	24.396	0.002	0.002	0.000	0.000	0.000	0.000
185	A	209	ALA	0	0.009	0.011	26.694	0.001	0.001	0.000	0.000	0.000	0.000
186	A	210	LYS	1	0.763	0.883	29.749	0.029	0.029	0.000	0.000	0.000	0.000
187	A	211	ASP	-1	-0.724	-0.844	28.359	-0.057	-0.057	0.000	0.000	0.000	0.000
188	A	212	ASN	0	-0.058	-0.037	30.932	0.005	0.005	0.000	0.000	0.000	0.000
189	A	213	LEU	0	-0.064	-0.029	30.102	0.001	0.001	0.000	0.000	0.000	0.000
190	A	214	PHE	0	-0.075	-0.026	27.806	0.002	0.002	0.000	0.000	0.000	0.000
191	A	215	ASP	-1	-0.789	-0.915	31.192	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	216	SER	0	0.064	0.029	31.655	0.001	0.001	0.000	0.000	0.000	0.000
193	A	217	VAL	0	0.008	-0.002	32.354	0.002	0.002	0.000	0.000	0.000	0.000
194	A	218	ARG	1	0.939	0.970	33.131	0.027	0.027	0.000	0.000	0.000	0.000
195	A	219	GLN	0	0.014	0.010	27.271	0.000	0.000	0.000	0.000	0.000	0.000
196	A	220	ASP	-1	-0.812	-0.889	29.523	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	221	LEU	0	0.011	0.010	31.584	0.003	0.003	0.000	0.000	0.000	0.000
198	A	222	LEU	0	-0.018	0.002	27.634	0.001	0.001	0.000	0.000	0.000	0.000
199	A	223	VAL	0	-0.026	-0.017	26.398	0.003	0.003	0.000	0.000	0.000	0.000
200	A	224	GLU	-1	-0.961	-0.982	28.729	0.012	0.012	0.000	0.000	0.000	0.000
201	A	225	ASN	0	-0.097	-0.062	31.990	0.004	0.004	0.000	0.000	0.000	0.000
202	A	226	TRP	0	-0.043	-0.031	23.893	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	227	PRO	0	0.029	0.020	26.994	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	228	PRO	0	-0.051	-0.007	22.433	0.004	0.004	0.000	0.000	0.000	0.000
205	A	229	SER	0	-0.006	-0.011	19.847	0.006	0.006	0.000	0.000	0.000	0.000
206	A	230	GLN	0	-0.010	0.001	16.189	0.002	0.002	0.000	0.000	0.000	0.000
207	A	231	LEU	0	0.044	0.026	21.753	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	232	TYR	0	-0.070	-0.037	17.990	0.006	0.006	0.000	0.000	0.000	0.000
209	A	233	VAL	0	0.054	0.021	23.085	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	234	LEU	0	-0.035	-0.014	20.977	0.003	0.003	0.000	0.000	0.000	0.000
211	A	235	GLU	-1	-0.858	-0.955	25.123	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	236	ASP	-1	-0.863	-0.929	27.406	-0.022	-0.022	0.000	0.000	0.000	0.000
213	A	237	SER	0	-0.032	-0.020	24.998	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	238	ASP	-1	-0.748	-0.824	26.890	-0.063	-0.063	0.000	0.000	0.000	0.000
215	A	239	HIS	0	-0.032	-0.033	26.797	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	240	SER	0	-0.012	-0.011	24.203	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	241	ALA	0	0.068	0.043	21.294	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	242	PHE	0	-0.026	-0.023	18.635	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	243	PHE	0	-0.065	-0.032	20.198	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	244	SER	0	-0.021	-0.038	23.215	0.003	0.003	0.000	0.000	0.000	0.000
221	A	245	VAL	0	-0.030	-0.009	22.494	0.008	0.008	0.000	0.000	0.000	0.000
222	A	246	PRO	0	0.048	0.033	18.502	0.000	0.000	0.000	0.000	0.000	0.000
223	A	247	THR	0	0.029	0.000	17.739	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	248	THR	0	0.014	0.006	17.927	0.005	0.005	0.000	0.000	0.000	0.000
225	A	249	LEU	0	0.025	0.021	16.622	0.011	0.011	0.000	0.000	0.000	0.000
226	A	250	PHE	0	0.020	-0.007	10.856	0.011	0.011	0.000	0.000	0.000	0.000
227	A	251	ALA	0	0.012	0.009	14.039	0.009	0.009	0.000	0.000	0.000	0.000
228	A	252	TYR	0	-0.051	-0.051	15.836	0.035	0.035	0.000	0.000	0.000	0.000
229	A	253	LEU	0	0.026	0.026	12.142	0.026	0.026	0.000	0.000	0.000	0.000
230	A	254	LEU	0	-0.005	0.009	9.894	0.037	0.037	0.000	0.000	0.000	0.000
231	A	255	ARG	1	0.896	0.959	12.583	0.004	0.004	0.000	0.000	0.000	0.000
232	A	256	ALA	0	0.019	0.004	14.515	0.043	0.043	0.000	0.000	0.000	0.000
233	A	257	VAL	0	-0.004	-0.012	8.040	0.028	0.028	0.000	0.000	0.000	0.000
234	A	258	SER	0	-0.093	-0.048	10.891	0.141	0.141	0.000	0.000	0.000	0.000
235	A	259	PHE	0	-0.080	-0.021	12.622	0.032	0.032	0.000	0.000	0.000	0.000
236	A	260	LEU	0	0.009	0.014	10.258	0.047	0.047	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:VAL)