FMO DATABASE

FMODB ID: K36Y3

Calculation Name: 5FHG-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FHG

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	312
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4545783.177007
FMO2-HF: Nuclear repulsion	4420683.221731
FMO2-HF: Total energy	-125099.955277
FMO2-MP2: Total energy	-125465.193456

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(B:20:ASP)

Summations of interaction energy for fragment #1(B:20:ASP)

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.
78.515	85.3	0.602	-3.216	-4.17	0.01

Interaction energy analysis for fragmet #1(B:20:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.996 / q_NPA : -0.992

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	B	22	ASN	0	-0.018	0.005	2.686	-21.232	-16.536	0.190	-2.329	-2.556	0.014
4	B	23	ASN	0	0.050	0.043	4.555	3.520	3.618	-0.001	-0.015	-0.082	0.000
5	B	24	VAL	0	-0.028	-0.012	7.538	-2.310	-2.310	0.000	0.000	0.000	0.000
6	B	25	PHE	0	-0.034	-0.010	10.180	-0.818	-0.818	0.000	0.000	0.000	0.000
7	B	26	VAL	0	0.007	-0.003	13.145	-0.315	-0.315	0.000	0.000	0.000	0.000
8	B	27	THR	0	-0.043	-0.022	15.647	-0.947	-0.947	0.000	0.000	0.000	0.000
9	B	48	ASN	0	-0.045	-0.028	9.564	-2.191	-2.191	0.000	0.000	0.000	0.000
10	B	49	CYS	0	-0.031	-0.008	10.501	1.496	1.496	0.000	0.000	0.000	0.000
11	B	50	ILE	0	-0.009	-0.012	11.686	-2.257	-2.257	0.000	0.000	0.000	0.000
12	B	51	VAL	0	0.036	0.014	13.600	0.893	0.893	0.000	0.000	0.000	0.000
13	B	52	ALA	0	-0.001	-0.018	15.952	-0.950	-0.950	0.000	0.000	0.000	0.000
14	B	53	ALA	0	0.040	0.032	17.945	0.341	0.341	0.000	0.000	0.000	0.000
15	B	54	PRO	0	0.004	0.007	20.589	-0.336	-0.336	0.000	0.000	0.000	0.000
16	B	55	THR	0	-0.023	-0.014	23.257	-0.568	-0.568	0.000	0.000	0.000	0.000
17	B	56	GLY	0	0.057	0.019	25.341	0.296	0.296	0.000	0.000	0.000	0.000
18	B	57	ILE	0	-0.010	0.001	26.888	0.187	0.187	0.000	0.000	0.000	0.000
19	B	58	ALA	0	0.007	0.008	23.390	0.043	0.043	0.000	0.000	0.000	0.000
20	B	59	ALA	0	-0.003	0.006	22.250	0.383	0.383	0.000	0.000	0.000	0.000
21	B	60	ILE	0	-0.003	-0.004	23.091	0.205	0.205	0.000	0.000	0.000	0.000
22	B	61	ASN	0	-0.071	-0.040	24.999	-0.073	-0.073	0.000	0.000	0.000	0.000
23	B	62	ALA	0	0.013	0.023	19.419	0.045	0.045	0.000	0.000	0.000	0.000
24	B	63	GLY	0	-0.049	-0.014	20.066	0.602	0.602	0.000	0.000	0.000	0.000
25	B	64	GLY	0	0.010	-0.002	19.615	0.511	0.511	0.000	0.000	0.000	0.000
26	B	65	VAL	0	-0.016	0.002	19.541	-0.778	-0.778	0.000	0.000	0.000	0.000
27	B	66	THR	0	0.022	0.021	21.024	0.424	0.424	0.000	0.000	0.000	0.000
28	B	67	LEU	0	0.059	0.027	17.658	0.159	0.159	0.000	0.000	0.000	0.000
29	B	68	HIS	0	-0.020	-0.017	21.087	0.291	0.291	0.000	0.000	0.000	0.000
30	B	69	SER	0	-0.043	-0.035	24.290	-0.090	-0.090	0.000	0.000	0.000	0.000
31	B	70	LEU	0	0.002	0.013	16.611	-0.232	-0.232	0.000	0.000	0.000	0.000
32	B	71	PHE	0	0.061	0.008	15.277	-0.046	-0.046	0.000	0.000	0.000	0.000
33	B	72	GLY	0	-0.005	-0.002	20.879	-0.241	-0.241	0.000	0.000	0.000	0.000
34	B	73	ILE	0	-0.067	-0.028	21.248	-0.179	-0.179	0.000	0.000	0.000	0.000
35	B	74	PRO	0	0.008	0.001	25.144	-0.348	-0.348	0.000	0.000	0.000	0.000
36	B	75	PHE	0	-0.002	-0.003	28.005	0.247	0.247	0.000	0.000	0.000	0.000
37	B	76	GLY	0	0.012	0.006	30.532	-0.237	-0.237	0.000	0.000	0.000	0.000
38	B	77	PRO	0	-0.065	-0.041	28.992	0.349	0.349	0.000	0.000	0.000	0.000
39	B	78	ILE	0	0.018	0.023	25.792	-0.248	-0.248	0.000	0.000	0.000	0.000
40	B	79	THR	0	-0.007	-0.003	26.683	0.409	0.409	0.000	0.000	0.000	0.000
41	B	80	PRO	0	0.009	-0.009	24.736	0.167	0.167	0.000	0.000	0.000	0.000
42	B	81	TYR	0	0.004	-0.012	26.142	0.177	0.177	0.000	0.000	0.000	0.000
43	B	82	ASP	-1	-0.827	-0.881	28.573	10.070	10.070	0.000	0.000	0.000	0.000
44	B	83	ARG	1	0.834	0.926	26.970	-10.766	-10.766	0.000	0.000	0.000	0.000
45	B	84	LEU	0	0.017	0.011	22.653	-0.067	-0.067	0.000	0.000	0.000	0.000
46	B	85	GLU	-1	-0.906	-0.961	26.558	10.461	10.461	0.000	0.000	0.000	0.000
47	B	86	ASN	0	-0.005	-0.002	22.749	0.274	0.274	0.000	0.000	0.000	0.000
48	B	87	LYS	1	0.943	0.976	25.098	-10.475	-10.475	0.000	0.000	0.000	0.000
49	B	88	PHE	0	-0.012	0.004	20.360	-0.248	-0.248	0.000	0.000	0.000	0.000
50	B	89	SER	0	0.004	-0.001	24.613	-0.062	-0.062	0.000	0.000	0.000	0.000
51	B	90	GLU	-1	-0.870	-0.949	23.844	12.733	12.733	0.000	0.000	0.000	0.000
52	B	91	TYR	0	0.011	0.001	22.494	0.558	0.558	0.000	0.000	0.000	0.000
53	B	92	LYS	1	0.866	0.947	20.273	-14.054	-14.054	0.000	0.000	0.000	0.000
54	B	93	VAL	0	0.012	0.004	18.990	0.851	0.851	0.000	0.000	0.000	0.000
55	B	94	GLU	-1	-0.823	-0.920	17.670	18.380	18.380	0.000	0.000	0.000	0.000
56	B	95	LEU	0	-0.061	-0.025	16.644	0.920	0.920	0.000	0.000	0.000	0.000
57	B	96	LEU	0	-0.074	-0.056	15.047	1.218	1.218	0.000	0.000	0.000	0.000
58	B	97	LEU	0	0.002	0.015	13.214	1.981	1.981	0.000	0.000	0.000	0.000
59	B	98	LYS	1	0.865	0.948	11.990	-19.042	-19.042	0.000	0.000	0.000	0.000
60	B	99	MET	0	-0.080	-0.030	11.003	0.600	0.600	0.000	0.000	0.000	0.000
61	B	100	GLU	-1	-0.865	-0.932	6.231	39.447	39.447	0.000	0.000	0.000	0.000
62	B	101	LEU	0	-0.038	-0.019	6.010	4.205	4.205	0.000	0.000	0.000	0.000
63	B	102	LEU	0	-0.020	-0.016	7.914	-3.947	-3.947	0.000	0.000	0.000	0.000
64	B	103	ILE	0	-0.007	-0.010	10.583	0.530	0.530	0.000	0.000	0.000	0.000
65	B	104	ILE	0	-0.026	-0.026	12.575	-1.509	-1.509	0.000	0.000	0.000	0.000
66	B	105	ASP	-1	-0.819	-0.916	15.667	15.013	15.013	0.000	0.000	0.000	0.000
67	B	106	GLU	-1	-0.954	-0.996	18.328	12.626	12.626	0.000	0.000	0.000	0.000
68	B	107	ILE	0	0.017	-0.012	16.727	-0.446	-0.446	0.000	0.000	0.000	0.000
69	B	108	SER	0	-0.048	-0.025	19.516	-0.237	-0.237	0.000	0.000	0.000	0.000
70	B	109	MET	0	-0.067	-0.029	22.688	-0.716	-0.716	0.000	0.000	0.000	0.000
71	B	110	VAL	0	-0.054	-0.017	19.634	-0.281	-0.281	0.000	0.000	0.000	0.000
72	B	111	ARG	1	0.825	0.873	22.681	-11.688	-11.688	0.000	0.000	0.000	0.000
73	B	112	PRO	0	0.021	0.014	21.995	0.486	0.486	0.000	0.000	0.000	0.000
74	B	113	ASP	-1	-0.630	-0.793	21.700	12.738	12.738	0.000	0.000	0.000	0.000
75	B	114	ILE	0	-0.069	-0.014	20.846	0.257	0.257	0.000	0.000	0.000	0.000
76	B	115	LEU	0	0.032	0.016	16.258	0.517	0.517	0.000	0.000	0.000	0.000
77	B	116	ASP	-1	-0.683	-0.786	17.707	16.224	16.224	0.000	0.000	0.000	0.000
78	B	117	THR	0	-0.083	-0.054	19.268	0.123	0.123	0.000	0.000	0.000	0.000
79	B	118	ILE	0	0.007	0.000	15.368	0.010	0.010	0.000	0.000	0.000	0.000
80	B	119	ASP	-1	-0.757	-0.870	14.743	20.694	20.694	0.000	0.000	0.000	0.000
81	B	120	ARG	1	0.830	0.899	15.784	-13.082	-13.082	0.000	0.000	0.000	0.000
82	B	121	LYS	1	0.818	0.917	18.446	-14.256	-14.256	0.000	0.000	0.000	0.000
83	B	122	LEU	0	0.014	0.013	12.149	-0.599	-0.599	0.000	0.000	0.000	0.000
84	B	123	ARG	1	0.851	0.931	14.045	-18.240	-18.240	0.000	0.000	0.000	0.000
85	B	124	TRP	0	-0.060	-0.029	15.400	-0.395	-0.395	0.000	0.000	0.000	0.000
86	B	125	VAL	0	-0.042	-0.023	15.596	-0.432	-0.432	0.000	0.000	0.000	0.000
87	B	126	TYR	0	0.016	-0.011	10.411	0.272	0.272	0.000	0.000	0.000	0.000
88	B	127	GLU	-1	-1.004	-0.975	14.384	16.769	16.769	0.000	0.000	0.000	0.000
89	B	128	SER	0	0.022	0.025	11.360	-0.132	-0.132	0.000	0.000	0.000	0.000
90	B	129	ASP	-1	-0.904	-0.960	14.573	16.467	16.467	0.000	0.000	0.000	0.000
91	B	130	GLU	-1	-0.953	-0.993	6.990	38.503	38.503	0.000	0.000	0.000	0.000
92	B	131	PRO	0	-0.067	-0.054	10.863	-0.887	-0.887	0.000	0.000	0.000	0.000
93	B	132	PHE	0	0.015	-0.009	9.938	1.544	1.544	0.000	0.000	0.000	0.000
94	B	133	GLY	0	-0.010	-0.001	10.560	0.854	0.854	0.000	0.000	0.000	0.000
95	B	134	GLY	0	0.015	0.023	7.092	0.204	0.204	0.000	0.000	0.000	0.000
96	B	135	VAL	0	-0.076	-0.019	5.460	6.979	7.018	-0.001	0.000	-0.037	0.000
97	B	136	GLN	0	0.020	0.016	2.878	-3.963	-2.011	0.414	-0.872	-1.495	-0.004
98	B	137	VAL	0	-0.002	-0.014	6.022	-5.038	-5.038	0.000	0.000	0.000	0.000
99	B	138	VAL	0	-0.019	-0.017	7.760	0.023	0.023	0.000	0.000	0.000	0.000
100	B	139	MET	0	-0.062	-0.025	10.286	-2.061	-2.061	0.000	0.000	0.000	0.000
101	B	140	PHE	0	0.073	0.035	13.034	0.010	0.010	0.000	0.000	0.000	0.000
102	B	141	GLY	0	0.018	0.020	16.820	-0.551	-0.551	0.000	0.000	0.000	0.000
103	B	157	ILE	0	0.019	-0.007	32.423	0.026	0.026	0.000	0.000	0.000	0.000
104	B	158	LEU	0	0.009	0.001	27.986	0.098	0.098	0.000	0.000	0.000	0.000
105	B	159	SER	0	0.024	0.003	30.297	0.221	0.221	0.000	0.000	0.000	0.000
106	B	160	ASP	-1	-0.918	-0.940	32.482	9.041	9.041	0.000	0.000	0.000	0.000
107	B	161	PHE	0	-0.068	-0.047	27.600	0.154	0.154	0.000	0.000	0.000	0.000
108	B	162	TYR	0	-0.116	-0.095	23.011	0.302	0.302	0.000	0.000	0.000	0.000
109	B	163	ASP	-1	-0.909	-0.942	27.162	10.785	10.785	0.000	0.000	0.000	0.000
110	B	164	GLY	0	-0.047	-0.038	27.951	-0.163	-0.163	0.000	0.000	0.000	0.000
111	B	165	PHE	0	-0.034	-0.027	27.309	0.272	0.272	0.000	0.000	0.000	0.000
112	B	166	PHE	0	0.012	0.009	24.074	-0.122	-0.122	0.000	0.000	0.000	0.000
113	B	167	PHE	0	0.081	0.033	16.765	-0.035	-0.035	0.000	0.000	0.000	0.000
114	B	168	PHE	0	0.010	0.000	19.257	0.401	0.401	0.000	0.000	0.000	0.000
115	B	169	ASN	0	-0.031	-0.019	20.280	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	170	ALA	0	0.017	0.018	18.965	-0.417	-0.417	0.000	0.000	0.000	0.000
117	B	171	LEU	0	-0.005	-0.021	20.024	0.318	0.318	0.000	0.000	0.000	0.000
118	B	172	VAL	0	0.014	0.012	14.237	0.139	0.139	0.000	0.000	0.000	0.000
119	B	173	PHE	0	-0.019	-0.013	13.535	1.019	1.019	0.000	0.000	0.000	0.000
120	B	174	LYS	1	0.919	0.959	16.874	-13.525	-13.525	0.000	0.000	0.000	0.000
121	B	175	ARG	1	0.807	0.881	15.040	-19.750	-19.750	0.000	0.000	0.000	0.000
122	B	176	THR	0	0.049	0.022	9.732	1.276	1.276	0.000	0.000	0.000	0.000
123	B	177	GLY	0	0.028	0.019	11.298	-2.242	-2.242	0.000	0.000	0.000	0.000
124	B	178	PHE	0	-0.028	-0.013	10.106	1.747	1.747	0.000	0.000	0.000	0.000
125	B	179	HIS	0	0.007	-0.014	7.164	-4.017	-4.017	0.000	0.000	0.000	0.000
126	B	180	ILE	0	-0.012	-0.007	11.396	-0.078	-0.078	0.000	0.000	0.000	0.000
127	B	181	VAL	0	-0.011	0.000	12.797	-0.752	-0.752	0.000	0.000	0.000	0.000
128	B	222	ILE	0	0.053	0.015	50.701	-0.011	-0.011	0.000	0.000	0.000	0.000
129	B	223	SER	0	0.027	0.017	50.303	0.019	0.019	0.000	0.000	0.000	0.000
130	B	224	SER	0	0.013	0.004	51.430	0.071	0.071	0.000	0.000	0.000	0.000
131	B	225	SER	0	-0.069	-0.020	52.646	-0.072	-0.072	0.000	0.000	0.000	0.000
132	B	226	TYR	0	0.020	-0.013	49.265	0.106	0.106	0.000	0.000	0.000	0.000
133	B	227	ASP	-1	-0.882	-0.942	52.165	5.759	5.759	0.000	0.000	0.000	0.000
134	B	228	ASN	0	-0.044	-0.033	49.241	0.145	0.145	0.000	0.000	0.000	0.000
135	B	229	GLU	-1	-0.911	-0.962	47.441	6.272	6.272	0.000	0.000	0.000	0.000
136	B	230	TYR	0	-0.005	-0.008	45.760	0.101	0.101	0.000	0.000	0.000	0.000
137	B	231	ILE	0	-0.033	0.009	40.396	-0.057	-0.057	0.000	0.000	0.000	0.000
138	B	232	HIS	0	-0.013	-0.015	43.763	0.123	0.123	0.000	0.000	0.000	0.000
139	B	233	ILE	0	0.023	0.015	38.567	0.142	0.142	0.000	0.000	0.000	0.000
140	B	234	CYS	0	-0.030	-0.019	41.385	-0.153	-0.153	0.000	0.000	0.000	0.000
141	B	235	THR	0	0.026	0.005	40.022	0.235	0.235	0.000	0.000	0.000	0.000
142	B	236	HIS	0	0.021	0.011	39.998	0.293	0.293	0.000	0.000	0.000	0.000
143	B	237	LYS	1	0.953	0.963	39.448	-7.924	-7.924	0.000	0.000	0.000	0.000
144	B	238	ALA	0	0.010	0.014	41.909	-0.081	-0.081	0.000	0.000	0.000	0.000
145	B	239	ASP	-1	-0.838	-0.922	45.558	6.592	6.592	0.000	0.000	0.000	0.000
146	B	240	VAL	0	-0.047	-0.025	41.546	-0.082	-0.082	0.000	0.000	0.000	0.000
147	B	241	GLU	-1	-0.879	-0.955	42.928	7.307	7.307	0.000	0.000	0.000	0.000
148	B	242	LYS	1	0.882	0.951	45.903	-6.050	-6.050	0.000	0.000	0.000	0.000
149	B	243	ILE	0	-0.012	0.004	46.627	-0.104	-0.104	0.000	0.000	0.000	0.000
150	B	244	ASN	0	0.016	-0.008	43.430	-0.184	-0.184	0.000	0.000	0.000	0.000
151	B	245	ALA	0	0.010	0.007	47.819	-0.073	-0.073	0.000	0.000	0.000	0.000
152	B	246	ASP	-1	-0.830	-0.927	50.343	5.832	5.832	0.000	0.000	0.000	0.000
153	B	247	LYS	1	0.846	0.940	50.625	-6.039	-6.039	0.000	0.000	0.000	0.000
154	B	248	LEU	0	-0.019	0.006	49.619	-0.064	-0.064	0.000	0.000	0.000	0.000
155	B	249	GLY	0	0.020	0.026	52.157	-0.095	-0.095	0.000	0.000	0.000	0.000
156	B	250	GLU	-1	-0.926	-0.978	54.668	5.605	5.605	0.000	0.000	0.000	0.000
157	B	251	GLN	0	-0.057	-0.031	57.091	-0.050	-0.050	0.000	0.000	0.000	0.000
158	B	252	GLU	-1	-0.964	-0.986	57.082	5.373	5.373	0.000	0.000	0.000	0.000
159	B	253	ILE	0	-0.035	-0.005	52.030	0.107	0.107	0.000	0.000	0.000	0.000
160	B	254	ARG	1	0.864	0.916	51.231	-6.097	-6.097	0.000	0.000	0.000	0.000
161	B	255	ASN	0	-0.018	-0.049	48.565	0.149	0.149	0.000	0.000	0.000	0.000
162	B	256	TYR	0	-0.065	-0.043	45.415	-0.072	-0.072	0.000	0.000	0.000	0.000
163	B	257	ASP	-1	-0.825	-0.887	45.035	6.809	6.809	0.000	0.000	0.000	0.000
164	B	258	ILE	0	-0.038	-0.008	37.135	0.069	0.069	0.000	0.000	0.000	0.000
165	B	259	VAL	0	-0.026	-0.012	40.268	-0.120	-0.120	0.000	0.000	0.000	0.000
166	B	260	ILE	0	0.013	-0.007	36.286	0.232	0.232	0.000	0.000	0.000	0.000
167	B	261	LYS	1	0.899	0.953	36.418	-8.447	-8.447	0.000	0.000	0.000	0.000
168	B	262	ASP	-1	-0.868	-0.925	34.736	9.108	9.108	0.000	0.000	0.000	0.000
169	B	263	LYS	1	0.941	0.965	31.411	-10.291	-10.291	0.000	0.000	0.000	0.000
170	B	264	PHE	0	0.024	0.010	30.833	0.368	0.368	0.000	0.000	0.000	0.000
171	B	265	PRO	0	-0.028	-0.002	30.377	-0.307	-0.307	0.000	0.000	0.000	0.000
172	B	266	GLU	-1	-0.806	-0.905	33.393	8.131	8.131	0.000	0.000	0.000	0.000
173	B	267	SER	0	-0.067	-0.038	32.177	0.021	0.021	0.000	0.000	0.000	0.000
174	B	268	SER	0	-0.027	-0.035	29.548	0.362	0.362	0.000	0.000	0.000	0.000
175	B	269	ILE	0	-0.002	0.013	30.865	0.212	0.212	0.000	0.000	0.000	0.000
176	B	270	PRO	0	-0.011	-0.005	30.804	-0.103	-0.103	0.000	0.000	0.000	0.000
177	B	271	CYS	0	-0.051	-0.010	32.924	-0.140	-0.140	0.000	0.000	0.000	0.000
178	B	272	ASP	-1	-0.826	-0.898	36.438	7.721	7.721	0.000	0.000	0.000	0.000
179	B	273	LEU	0	0.036	0.011	38.979	0.020	0.020	0.000	0.000	0.000	0.000
180	B	274	HIS	0	-0.047	-0.034	41.615	-0.051	-0.051	0.000	0.000	0.000	0.000
181	B	275	LEU	0	0.002	0.029	42.182	-0.059	-0.059	0.000	0.000	0.000	0.000
182	B	276	LYS	1	0.935	0.966	44.846	-6.611	-6.611	0.000	0.000	0.000	0.000
183	B	277	LEU	0	0.008	0.001	45.210	0.063	0.063	0.000	0.000	0.000	0.000
184	B	278	ARG	1	0.899	0.938	49.368	-5.990	-5.990	0.000	0.000	0.000	0.000
185	B	279	VAL	0	0.037	0.013	51.328	0.125	0.125	0.000	0.000	0.000	0.000
186	B	280	GLY	0	-0.011	-0.016	52.175	-0.096	-0.096	0.000	0.000	0.000	0.000
187	B	281	ALA	0	-0.051	-0.021	48.639	0.013	0.013	0.000	0.000	0.000	0.000
188	B	282	ARG	1	0.820	0.882	44.808	-6.855	-6.855	0.000	0.000	0.000	0.000
189	B	283	VAL	0	-0.003	0.001	42.989	0.053	0.053	0.000	0.000	0.000	0.000
190	B	284	MET	0	-0.017	0.010	35.862	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	285	SER	0	-0.015	-0.020	36.229	-0.076	-0.076	0.000	0.000	0.000	0.000
192	B	286	LEU	0	-0.016	-0.007	34.060	0.145	0.145	0.000	0.000	0.000	0.000
193	B	287	VAL	0	-0.010	0.000	31.267	0.283	0.283	0.000	0.000	0.000	0.000
194	B	288	ASN	0	-0.010	-0.018	27.647	-0.517	-0.517	0.000	0.000	0.000	0.000
195	B	289	ASP	-1	-0.819	-0.900	31.104	9.049	9.049	0.000	0.000	0.000	0.000
196	B	290	SER	0	-0.007	-0.014	31.156	-0.278	-0.278	0.000	0.000	0.000	0.000
197	B	291	LEU	0	-0.013	0.004	33.204	-0.217	-0.217	0.000	0.000	0.000	0.000
198	B	292	LYS	1	0.857	0.932	35.796	-8.095	-8.095	0.000	0.000	0.000	0.000
199	B	293	GLY	0	-0.036	-0.005	36.495	-0.235	-0.235	0.000	0.000	0.000	0.000
200	B	294	TYR	0	-0.030	-0.026	35.289	-0.239	-0.239	0.000	0.000	0.000	0.000
201	B	295	TYR	0	0.031	0.015	32.220	0.197	0.197	0.000	0.000	0.000	0.000
202	B	296	ASN	0	0.031	0.020	29.476	-0.556	-0.556	0.000	0.000	0.000	0.000
203	B	297	GLY	0	0.065	0.010	32.721	0.132	0.132	0.000	0.000	0.000	0.000
204	B	298	MET	0	-0.101	-0.017	35.359	-0.178	-0.178	0.000	0.000	0.000	0.000
205	B	299	LEU	0	0.022	0.017	37.945	-0.048	-0.048	0.000	0.000	0.000	0.000
206	B	300	GLY	0	0.049	0.018	41.499	-0.041	-0.041	0.000	0.000	0.000	0.000
207	B	301	ILE	0	-0.052	-0.009	44.654	-0.024	-0.024	0.000	0.000	0.000	0.000
208	B	302	VAL	0	0.001	0.012	47.030	-0.016	-0.016	0.000	0.000	0.000	0.000
209	B	303	THR	0	-0.028	-0.027	48.986	-0.106	-0.106	0.000	0.000	0.000	0.000
210	B	304	ALA	0	-0.002	-0.004	50.644	-0.140	-0.140	0.000	0.000	0.000	0.000
211	B	305	LEU	0	-0.013	0.007	49.048	0.156	0.156	0.000	0.000	0.000	0.000
212	B	306	GLU	-1	-0.935	-0.959	50.101	6.007	6.007	0.000	0.000	0.000	0.000
213	B	307	ASP	-1	-0.827	-0.888	49.951	6.127	6.127	0.000	0.000	0.000	0.000
214	B	308	ASN	0	0.006	-0.003	46.212	0.195	0.195	0.000	0.000	0.000	0.000
215	B	309	VAL	0	0.032	0.023	45.447	0.171	0.171	0.000	0.000	0.000	0.000
216	B	310	ILE	0	0.024	0.033	44.252	-0.156	-0.156	0.000	0.000	0.000	0.000
217	B	311	THR	0	-0.031	-0.018	45.536	0.146	0.146	0.000	0.000	0.000	0.000
218	B	312	VAL	0	0.054	0.027	44.054	-0.120	-0.120	0.000	0.000	0.000	0.000
219	B	313	ARG	1	0.938	0.991	45.869	-6.281	-6.281	0.000	0.000	0.000	0.000
220	B	314	MET	0	0.035	0.000	40.365	-0.038	-0.038	0.000	0.000	0.000	0.000
221	B	315	ASP	-1	-0.724	-0.833	43.033	6.853	6.853	0.000	0.000	0.000	0.000
222	B	316	ASN	0	-0.034	-0.010	40.898	-0.209	-0.209	0.000	0.000	0.000	0.000
223	B	317	GLY	0	-0.035	-0.030	44.154	-0.070	-0.070	0.000	0.000	0.000	0.000
224	B	318	ARG	1	0.923	0.963	40.494	-7.499	-7.499	0.000	0.000	0.000	0.000
225	B	319	THR	0	-0.011	-0.005	45.384	0.004	0.004	0.000	0.000	0.000	0.000
226	B	320	ILE	0	0.003	0.008	40.060	0.018	0.018	0.000	0.000	0.000	0.000
227	B	321	LYS	1	0.942	0.971	43.952	-6.533	-6.533	0.000	0.000	0.000	0.000
228	B	322	PHE	0	0.005	-0.009	38.412	0.165	0.165	0.000	0.000	0.000	0.000
229	B	323	GLU	-1	-0.889	-0.958	40.706	7.288	7.288	0.000	0.000	0.000	0.000
230	B	324	ARG	1	0.843	0.897	39.865	-6.972	-6.972	0.000	0.000	0.000	0.000
231	B	325	TYR	0	0.028	0.018	29.571	0.022	0.022	0.000	0.000	0.000	0.000
232	B	326	THR	0	-0.018	-0.050	32.991	-0.200	-0.200	0.000	0.000	0.000	0.000
233	B	327	TRP	0	0.010	0.000	29.511	0.164	0.164	0.000	0.000	0.000	0.000
234	B	328	SER	0	-0.026	-0.045	27.692	-0.088	-0.088	0.000	0.000	0.000	0.000
235	B	329	ASN	0	-0.009	-0.022	27.299	0.637	0.637	0.000	0.000	0.000	0.000
236	B	330	THR	0	-0.013	-0.004	23.385	0.043	0.043	0.000	0.000	0.000	0.000
237	B	331	GLN	0	-0.061	-0.051	23.108	0.000	0.000	0.000	0.000	0.000	0.000
238	B	332	TYR	0	0.025	0.015	17.137	-0.073	-0.073	0.000	0.000	0.000	0.000
239	B	333	THR	0	0.033	0.020	20.818	-0.240	-0.240	0.000	0.000	0.000	0.000
240	B	334	LEU	0	0.037	0.032	16.489	0.693	0.693	0.000	0.000	0.000	0.000
241	B	335	LYS	1	0.772	0.869	19.236	-14.172	-14.172	0.000	0.000	0.000	0.000
242	B	336	ASP	-1	-0.865	-0.941	20.333	13.789	13.789	0.000	0.000	0.000	0.000
243	B	337	ASN	0	-0.037	-0.017	16.194	0.587	0.587	0.000	0.000	0.000	0.000
244	B	338	GLU	-1	-0.731	-0.838	13.492	22.534	22.534	0.000	0.000	0.000	0.000
245	B	339	ILE	0	0.000	0.013	13.649	-1.388	-1.388	0.000	0.000	0.000	0.000
246	B	340	VAL	0	-0.038	-0.018	16.961	0.120	0.120	0.000	0.000	0.000	0.000
247	B	341	LYS	1	0.903	0.951	19.643	-14.559	-14.559	0.000	0.000	0.000	0.000
248	B	342	GLU	-1	-0.862	-0.911	21.821	11.935	11.935	0.000	0.000	0.000	0.000
249	B	343	GLU	-1	-0.900	-0.937	25.553	10.435	10.435	0.000	0.000	0.000	0.000
250	B	344	ILE	0	-0.052	-0.025	27.579	-0.270	-0.270	0.000	0.000	0.000	0.000
251	B	345	GLY	0	0.052	0.014	30.064	-0.381	-0.381	0.000	0.000	0.000	0.000
252	B	346	SER	0	-0.007	0.004	31.047	0.190	0.190	0.000	0.000	0.000	0.000
253	B	347	CYS	0	-0.045	0.004	33.239	-0.244	-0.244	0.000	0.000	0.000	0.000
254	B	348	THR	0	-0.014	0.014	35.027	0.161	0.161	0.000	0.000	0.000	0.000
255	B	349	GLN	0	0.018	-0.006	37.710	-0.295	-0.295	0.000	0.000	0.000	0.000
256	B	350	PHE	0	-0.015	0.011	38.202	0.182	0.182	0.000	0.000	0.000	0.000
257	B	351	PRO	0	-0.004	0.014	35.765	0.024	0.024	0.000	0.000	0.000	0.000
258	B	352	LEU	0	-0.021	-0.025	37.421	0.036	0.036	0.000	0.000	0.000	0.000
259	B	353	THR	0	-0.018	-0.027	38.637	-0.034	-0.034	0.000	0.000	0.000	0.000
260	B	354	LEU	0	-0.011	0.000	41.114	-0.059	-0.059	0.000	0.000	0.000	0.000
261	B	355	ALA	0	-0.016	-0.015	41.509	0.150	0.150	0.000	0.000	0.000	0.000
262	B	356	TRP	0	0.011	-0.003	43.138	-0.034	-0.034	0.000	0.000	0.000	0.000
263	B	357	ALA	0	-0.006	0.000	43.905	-0.048	-0.048	0.000	0.000	0.000	0.000
264	B	358	ILE	0	0.017	0.007	36.253	0.104	0.104	0.000	0.000	0.000	0.000
265	B	359	THR	0	0.023	0.022	37.200	0.002	0.002	0.000	0.000	0.000	0.000
266	B	360	ILE	0	0.066	0.043	34.478	0.166	0.166	0.000	0.000	0.000	0.000
267	B	361	HIS	0	0.003	0.010	29.991	0.133	0.133	0.000	0.000	0.000	0.000
268	B	362	LYS	1	0.978	0.978	32.345	-8.524	-8.524	0.000	0.000	0.000	0.000
269	B	363	SER	0	0.000	-0.006	33.316	0.148	0.148	0.000	0.000	0.000	0.000
270	B	364	GLN	0	0.000	-0.015	26.876	-0.126	-0.126	0.000	0.000	0.000	0.000
271	B	365	GLY	0	-0.007	0.005	28.208	0.156	0.156	0.000	0.000	0.000	0.000
272	B	366	LEU	0	-0.032	-0.004	29.056	0.007	0.007	0.000	0.000	0.000	0.000
273	B	367	THR	0	-0.019	-0.014	32.300	-0.110	-0.110	0.000	0.000	0.000	0.000
274	B	368	PHE	0	-0.006	-0.015	34.853	-0.021	-0.021	0.000	0.000	0.000	0.000
275	B	369	ASP	-1	-0.841	-0.904	38.548	7.630	7.630	0.000	0.000	0.000	0.000
276	B	370	LYS	1	0.918	0.959	41.348	-6.556	-6.556	0.000	0.000	0.000	0.000
277	B	371	ILE	0	-0.009	0.001	39.846	0.032	0.032	0.000	0.000	0.000	0.000
278	B	372	ILE	0	-0.006	0.008	43.355	-0.122	-0.122	0.000	0.000	0.000	0.000
279	B	373	ILE	0	-0.054	-0.038	40.935	0.142	0.142	0.000	0.000	0.000	0.000
280	B	374	HIS	1	0.892	0.955	44.037	-6.862	-6.862	0.000	0.000	0.000	0.000
281	B	385	TYR	0	0.047	0.016	30.180	-0.076	-0.076	0.000	0.000	0.000	0.000
282	B	386	VAL	0	0.053	0.021	32.300	0.044	0.044	0.000	0.000	0.000	0.000
283	B	387	ALA	0	0.020	0.027	34.572	0.036	0.036	0.000	0.000	0.000	0.000
284	B	388	LEU	0	0.019	0.003	37.876	-0.029	-0.029	0.000	0.000	0.000	0.000
285	B	389	SER	0	-0.056	-0.042	32.859	0.062	0.062	0.000	0.000	0.000	0.000
286	B	390	ARG	1	0.868	0.930	31.573	-9.174	-9.174	0.000	0.000	0.000	0.000
287	B	391	CYS	0	-0.050	0.009	36.041	-0.108	-0.108	0.000	0.000	0.000	0.000
288	B	392	ARG	1	0.873	0.902	35.527	-8.110	-8.110	0.000	0.000	0.000	0.000
289	B	393	THR	0	-0.011	-0.009	37.396	0.075	0.075	0.000	0.000	0.000	0.000
290	B	394	LEU	0	0.053	0.017	40.031	0.028	0.028	0.000	0.000	0.000	0.000
291	B	395	GLU	-1	-0.917	-0.971	42.222	6.912	6.912	0.000	0.000	0.000	0.000
292	B	396	GLY	0	-0.009	0.012	43.475	-0.143	-0.143	0.000	0.000	0.000	0.000
293	B	397	ILE	0	-0.042	-0.027	40.149	0.032	0.032	0.000	0.000	0.000	0.000
294	B	398	VAL	0	0.016	0.013	44.328	-0.155	-0.155	0.000	0.000	0.000	0.000
295	B	399	SER	0	-0.008	0.006	46.228	0.158	0.158	0.000	0.000	0.000	0.000
296	B	400	ASP	-1	-0.928	-0.959	47.775	6.295	6.295	0.000	0.000	0.000	0.000
297	B	417	PHE	0	0.030	0.012	18.492	-0.309	-0.309	0.000	0.000	0.000	0.000
298	B	418	GLU	-1	-0.774	-0.904	22.402	12.060	12.060	0.000	0.000	0.000	0.000
299	B	419	ARG	1	0.817	0.892	23.224	-10.804	-10.804	0.000	0.000	0.000	0.000
300	B	420	ALA	0	0.042	0.048	22.123	-0.075	-0.075	0.000	0.000	0.000	0.000
301	B	421	TYR	0	0.119	0.095	17.640	-0.078	-0.078	0.000	0.000	0.000	0.000
302	B	422	LYS	1	0.828	0.925	19.008	-12.219	-12.219	0.000	0.000	0.000	0.000
303	B	423	SER	0	-0.083	-0.043	21.047	-0.193	-0.193	0.000	0.000	0.000	0.000
304	B	424	GLU	-1	-0.955	-0.974	18.536	14.307	14.307	0.000	0.000	0.000	0.000
305	B	425	GLY	0	0.000	-0.019	16.737	0.884	0.884	0.000	0.000	0.000	0.000
306	B	426	ASN	0	-0.068	-0.053	15.400	0.262	0.262	0.000	0.000	0.000	0.000
307	B	427	TYR	0	-0.018	-0.030	9.912	1.418	1.418	0.000	0.000	0.000	0.000
308	B	428	TYR	0	0.010	-0.005	14.343	-1.469	-1.469	0.000	0.000	0.000	0.000
309	B	429	GLY	0	0.062	0.040	14.556	1.208	1.208	0.000	0.000	0.000	0.000
310	B	430	LYS	1	0.920	0.984	14.914	-18.954	-18.954	0.000	0.000	0.000	0.000
311	B	431	ARG	1	0.913	0.982	12.395	-16.873	-16.873	0.000	0.000	0.000	0.000
312	B	432	LEU	0	0.011	0.020	7.751	-2.277	-2.277	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:20:ASP)