FMO DATABASE

FMODB ID: N973Q

Calculation Name: 4HH8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HH8

Chain ID: A

ChEMBL ID:

UniProt ID: P18892

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	209
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2191788.125955
FMO2-HF: Nuclear repulsion	2107885.336957
FMO2-HF: Total energy	-83902.788998
FMO2-MP2: Total energy	-84144.302259

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:1:ALA)

Summations of interaction energy for fragment #1(A:1:ALA)

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.
-10.324	-2.873	2.049	-4.111	-5.388	-0.022

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.001

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	3	PHE	0	-0.045	-0.031	2.928	-1.284	2.138	0.125	-1.649	-1.898	-0.002
4	A	4	ASP	-1	-0.831	-0.911	3.229	-4.111	-3.480	0.100	-0.344	-0.388	-0.003
5	A	5	VAL	0	-0.030	-0.001	5.749	0.410	0.410	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.045	-0.018	8.441	0.049	0.049	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.066	0.024	11.732	0.057	0.057	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.040	-0.028	14.843	0.000	0.000	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.044	-0.025	18.381	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.958	-0.979	20.167	-0.200	-0.200	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.039	-0.027	22.127	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.006	0.014	21.913	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.022	-0.004	25.009	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.021	0.004	28.474	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.001	-0.001	30.377	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.007	-0.014	33.761	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.042	-0.024	34.845	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.955	-0.967	33.208	-0.095	-0.095	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.816	-0.902	29.142	-0.121	-0.121	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.052	-0.024	26.565	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.903	-0.960	23.153	-0.182	-0.182	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.033	-0.014	19.753	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.002	-0.006	18.266	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	24	CYS	0	-0.078	-0.025	12.864	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.950	0.980	12.910	0.537	0.537	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.000	0.012	6.969	-0.092	-0.092	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.124	-0.038	8.499	0.310	0.310	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.054	0.006	7.726	-0.341	-0.341	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.037	-0.015	10.367	-0.066	-0.066	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.037	-0.022	8.916	0.113	0.113	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.019	-0.019	12.019	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.093	0.035	11.171	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.881	0.941	12.173	0.183	0.183	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.022	-0.011	14.115	0.012	0.012	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.018	0.024	6.706	0.028	0.028	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.837	-0.901	10.886	-0.141	-0.141	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.033	-0.001	10.919	-0.082	-0.082	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.755	0.860	12.967	0.242	0.242	0.000	0.000	0.000	0.000
39	A	39	TRP	0	0.043	0.025	14.351	-0.060	-0.060	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.037	-0.028	13.354	0.048	0.048	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.919	0.962	18.608	0.138	0.138	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.872	-0.922	19.587	-0.174	-0.174	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.906	0.947	19.900	0.092	0.092	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.036	0.023	14.397	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.014	0.021	17.214	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.063	-0.051	19.971	0.010	0.010	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.001	0.015	18.693	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.028	-0.015	20.289	0.017	0.017	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.012	0.004	17.558	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.047	-0.020	15.943	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.009	0.028	16.636	0.029	0.029	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.848	0.873	15.269	0.066	0.066	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.908	-0.950	15.656	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.051	-0.030	17.105	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.059	-0.030	18.978	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.824	-0.908	20.306	-0.128	-0.128	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.086	-0.060	19.651	0.028	0.028	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.837	-0.921	22.413	-0.080	-0.080	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.099	-0.052	25.462	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.823	-0.902	18.687	-0.089	-0.089	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.775	-0.872	21.942	-0.145	-0.145	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.053	-0.042	22.564	0.019	0.019	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.011	-0.015	26.042	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.913	-0.951	28.627	-0.104	-0.104	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.005	-0.039	25.530	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.900	0.955	26.868	0.079	0.079	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.018	0.011	28.371	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.723	0.855	28.698	0.120	0.120	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.028	-0.002	23.682	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.034	0.017	23.997	0.010	0.010	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.037	0.003	17.212	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.009	0.010	20.872	0.016	0.016	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.905	-0.992	19.484	-0.194	-0.194	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.887	-0.947	20.422	-0.176	-0.176	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.048	-0.018	19.297	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.056	0.036	15.395	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.094	-0.056	15.283	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.932	-0.959	15.528	-0.293	-0.293	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.030	0.014	12.529	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.066	-0.035	12.952	-0.071	-0.071	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.004	0.004	14.248	0.039	0.039	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.035	0.009	17.099	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.010	0.038	18.432	0.017	0.017	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.830	0.901	20.863	0.125	0.125	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.048	-0.027	23.412	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.009	0.004	26.600	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.891	-0.948	30.260	-0.089	-0.089	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.048	-0.012	28.992	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.882	0.926	30.703	0.117	0.117	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.070	0.026	31.721	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.001	-0.001	31.022	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.719	-0.804	27.717	-0.131	-0.131	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.782	-0.852	26.738	-0.163	-0.163	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.020	0.010	25.404	0.006	0.006	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.866	-0.924	18.719	-0.306	-0.306	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.055	-0.058	19.091	0.015	0.015	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.805	0.889	13.807	0.377	0.377	0.000	0.000	0.000	0.000
98	A	99	PHE	0	0.028	-0.004	8.797	-0.108	-0.108	0.000	0.000	0.000	0.000
99	A	100	PHE	0	0.035	0.011	7.431	0.094	0.094	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.891	0.940	6.705	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	102	GLN	0	0.000	0.007	6.348	-0.068	-0.068	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.912	-0.973	6.954	0.457	0.457	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.981	-0.988	5.655	1.242	1.242	0.000	0.000	0.000	0.000
104	A	105	ASN	0	-0.051	-0.020	2.544	-0.943	1.128	1.710	-1.619	-2.161	-0.014
105	A	106	TYR	0	0.000	-0.022	3.142	-0.509	-0.178	0.033	-0.079	-0.285	0.000
106	A	107	GLU	-1	-0.864	-0.915	3.302	-4.198	-3.202	0.082	-0.420	-0.658	-0.003
107	A	108	GLU	-1	-0.930	-0.979	5.388	-0.168	-0.168	-0.001	0.000	0.002	0.000
108	A	109	ALA	0	0.011	0.014	8.928	-0.074	-0.074	0.000	0.000	0.000	0.000
109	A	110	ILE	0	-0.016	-0.012	11.779	0.061	0.061	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.022	0.008	15.505	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	112	HIS	0	-0.024	-0.004	18.484	0.033	0.033	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.014	0.020	21.970	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.755	0.852	24.798	0.165	0.165	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.029	0.014	28.155	0.002	0.002	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.020	-0.015	31.136	0.004	0.004	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.017	0.015	34.589	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.003	-0.006	38.063	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.087	0.052	41.096	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.016	-0.010	44.297	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.863	-0.930	47.993	-0.058	-0.058	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.042	-0.001	49.409	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	HIS	0	0.027	0.011	51.683	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.016	0.003	55.189	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.061	-0.016	57.602	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	MET	0	0.010	0.001	60.322	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.881	0.940	60.396	0.037	0.037	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.005	0.010	65.569	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.014	-0.013	67.260	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.927	-0.980	69.484	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.029	0.004	71.206	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	GLY	0	-0.011	-0.009	71.793	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.768	-0.850	66.277	-0.032	-0.032	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.004	-0.003	63.971	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	GLN	0	-0.038	-0.003	61.781	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.004	-0.002	58.668	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.881	-0.945	55.862	-0.042	-0.042	0.000	0.000	0.000	0.000
137	A	138	CYS	0	-0.037	-0.007	51.924	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.003	-0.012	51.685	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.002	-0.002	47.887	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.026	0.013	46.746	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.073	0.040	43.248	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	TRP	0	-0.040	-0.032	41.072	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	144	TYR	0	0.020	0.030	32.259	0.003	0.003	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.035	0.025	34.278	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.869	-0.965	36.557	-0.086	-0.086	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.025	0.018	39.209	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	GLN	0	-0.001	-0.011	41.581	0.002	0.002	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.022	-0.001	43.540	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.043	-0.010	47.314	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	TRP	0	0.004	-0.014	49.273	0.002	0.002	0.000	0.000	0.000	0.000
151	A	152	GLN	0	0.049	0.021	50.508	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.015	-0.013	54.851	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	HIS	0	-0.028	-0.035	57.399	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.896	0.939	58.948	0.036	0.036	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.063	0.058	55.127	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-1.011	-1.004	54.036	-0.045	-0.045	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.868	-0.930	48.661	-0.060	-0.060	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.088	-0.041	53.151	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	PRO	0	0.021	0.008	51.303	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.009	-0.033	50.425	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.066	-0.040	53.083	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.033	-0.023	52.686	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.770	-0.850	47.226	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.073	-0.037	48.204	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.783	0.869	42.491	0.067	0.067	0.000	0.000	0.000	0.000
166	A	167	ASN	0	-0.019	-0.003	44.857	0.002	0.002	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.020	0.005	40.549	0.001	0.001	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.823	-0.923	42.032	-0.066	-0.066	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.977	-0.995	42.007	-0.057	-0.057	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.957	-0.972	38.888	-0.069	-0.069	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.050	-0.027	37.758	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.031	-0.018	38.009	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.020	-0.001	37.661	0.006	0.006	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.041	-0.009	42.627	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	VAL	0	-0.021	-0.022	45.657	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.878	0.927	47.514	0.047	0.047	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.018	0.018	50.373	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.006	0.009	52.277	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.034	0.030	55.418	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	ILE	0	-0.028	-0.021	57.640	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	ILE	0	0.008	-0.001	59.890	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.784	0.863	61.784	0.035	0.035	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.757	-0.887	65.319	-0.033	-0.033	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.069	-0.031	67.362	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.081	-0.053	67.279	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	MET	0	-0.042	0.004	61.419	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.877	0.935	64.656	0.034	0.034	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.015	-0.006	61.054	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.010	0.003	57.442	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.016	-0.005	53.917	0.001	0.001	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.074	0.035	48.230	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	ILE	0	-0.028	-0.022	44.736	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	ARG	1	0.881	0.922	39.874	0.082	0.082	0.000	0.000	0.000	0.000
194	A	196	ASN	0	0.003	-0.004	37.008	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.022	-0.038	37.126	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.009	0.015	30.507	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	199	LEU	0	0.002	0.002	33.809	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	200	GLY	0	-0.021	-0.003	36.023	0.001	0.001	0.000	0.000	0.000	0.000
199	A	201	GLN	0	-0.048	-0.027	38.169	0.006	0.006	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.837	-0.910	41.260	-0.072	-0.072	0.000	0.000	0.000	0.000
201	A	203	LYS	1	0.784	0.891	44.566	0.066	0.066	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.866	-0.932	47.885	-0.054	-0.054	0.000	0.000	0.000	0.000
203	A	205	VAL	0	-0.037	-0.005	51.178	0.001	0.001	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.810	-0.899	54.684	-0.042	-0.042	0.000	0.000	0.000	0.000
205	A	207	VAL	0	-0.026	-0.014	57.807	0.001	0.001	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.030	-0.046	60.917	0.001	0.001	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.013	0.015	62.415	0.000	0.000	0.000	0.000	0.000	0.000
208	A	210	PRO	0	-0.059	-0.020	66.462	0.001	0.001	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.015	0.008	70.209	0.000	0.000	0.000	0.000	0.000	0.000

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