FMO DATABASE

FMODB ID: 2LK2R

Calculation Name: 1B6D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B6D

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2098881.168273
FMO2-HF: Nuclear repulsion	2018079.489448
FMO2-HF: Total energy	-80801.678825
FMO2-MP2: Total energy	-81037.847664

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:ASP)

Summations of interaction energy for fragment #1(A:1: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.
18.343	24.736	1.22	-3.059	-4.553	0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.936 / q_NPA : -0.975

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	GLN	0	-0.023	-0.021	2.791	2.704	5.032	0.222	-1.173	-1.377	-0.005
4	A	4	MET	0	-0.007	0.018	5.396	-2.987	-2.919	-0.001	-0.003	-0.064	0.000
5	A	5	THR	0	-0.015	-0.014	8.519	-0.276	-0.276	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.007	-0.026	11.527	0.285	0.285	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.040	0.002	14.529	-0.371	-0.371	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.051	0.028	18.071	-0.215	-0.215	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.059	0.019	18.155	0.260	0.260	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.067	-0.031	19.814	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.017	0.014	23.162	-0.067	-0.067	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.008	0.009	26.324	-0.039	-0.039	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.002	-0.001	29.893	-0.097	-0.097	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.014	0.000	31.997	-0.056	-0.056	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.001	-0.002	34.319	0.167	0.167	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.002	-0.005	34.899	-0.243	-0.243	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.895	-0.951	32.784	8.705	8.705	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.959	0.988	29.418	-9.264	-9.264	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.037	-0.018	25.286	0.048	0.048	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.011	-0.011	23.516	-0.078	-0.078	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.049	-0.001	18.637	0.032	0.032	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.009	-0.004	18.532	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.009	0.001	12.872	0.186	0.186	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.014	0.025	12.995	-1.144	-1.144	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.036	0.025	8.927	1.399	1.399	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.047	-0.015	5.322	-1.139	-1.139	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.003	-0.009	5.850	1.846	1.846	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.905	-0.967	9.415	18.465	18.465	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.003	0.014	8.551	1.246	1.246	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.032	0.024	11.326	-1.038	-1.038	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.022	-0.005	15.027	0.110	0.110	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.022	0.001	12.277	-0.930	-0.930	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.021	0.010	11.701	1.760	1.760	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.027	0.038	13.587	-2.354	-2.354	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.060	0.023	14.981	0.835	0.835	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.032	-0.036	14.043	-1.202	-1.202	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.021	-0.021	18.639	-0.143	-0.143	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.019	-0.022	19.198	0.482	0.482	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.894	0.956	21.940	-10.916	-10.916	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.055	0.007	24.773	0.391	0.391	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.024	0.023	25.215	-0.396	-0.396	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.890	0.958	24.962	-11.031	-11.031	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.039	0.026	21.670	0.486	0.486	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.009	-0.005	17.459	-0.602	-0.602	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.942	0.981	20.269	-11.814	-11.814	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.001	0.008	17.887	0.195	0.195	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.082	-0.044	20.565	-0.756	-0.756	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.003	0.004	19.444	-0.576	-0.576	0.000	0.000	0.000	0.000
49	A	49	HIS	0	0.099	0.022	17.250	0.706	0.706	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.028	0.001	17.354	-0.673	-0.673	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.019	0.016	17.401	-0.713	-0.713	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.087	-0.070	18.598	-0.501	-0.501	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.022	0.009	21.860	-0.751	-0.751	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.041	-0.015	23.098	0.401	0.401	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.904	-0.950	23.040	12.284	12.284	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.014	-0.001	25.775	-0.375	-0.375	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.028	-0.021	28.927	0.137	0.137	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.078	-0.023	25.325	-0.103	-0.103	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.019	-0.010	28.640	-0.218	-0.218	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.070	0.013	29.397	0.287	0.287	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.828	0.913	29.848	-9.558	-9.558	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.019	0.001	25.165	0.132	0.132	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.005	-0.005	25.352	-0.145	-0.145	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.055	0.016	21.400	0.234	0.234	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.042	-0.019	20.954	-0.522	-0.522	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.034	0.020	19.601	0.491	0.491	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.011	-0.026	17.202	-0.279	-0.279	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.004	0.023	15.102	-0.504	-0.504	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.001	-0.003	12.199	1.241	1.241	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.865	-0.929	14.108	16.764	16.764	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.015	-0.011	13.164	-0.644	-0.644	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.060	-0.034	17.598	-0.170	-0.170	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.025	0.017	19.968	-0.209	-0.209	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.005	-0.024	21.663	-0.296	-0.296	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.033	0.003	25.375	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.017	-0.030	28.016	-0.094	-0.094	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.016	-0.004	31.385	-0.182	-0.182	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.053	-0.009	29.242	0.027	0.027	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.040	0.010	31.991	-0.395	-0.395	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.040	0.025	32.365	0.312	0.312	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.912	-0.968	32.095	9.097	9.097	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.825	-0.893	28.343	10.401	10.401	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.010	0.030	27.413	0.484	0.484	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.053	-0.051	24.423	0.013	0.013	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.009	0.021	18.956	-0.149	-0.149	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.020	-0.019	19.765	0.021	0.021	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.012	0.013	14.357	0.230	0.230	0.000	0.000	0.000	0.000
88	A	89	GLN	0	0.032	0.013	10.030	-0.705	-0.705	0.000	0.000	0.000	0.000
89	A	90	GLN	0	0.059	0.020	4.732	-5.608	-5.539	-0.001	-0.001	-0.067	0.000
90	A	91	TYR	0	-0.070	-0.058	8.489	1.461	1.461	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.888	-0.935	8.400	25.034	25.034	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.029	-0.022	5.847	1.477	1.477	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.064	-0.006	6.212	0.394	0.394	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.030	0.020	2.580	-4.980	-1.502	0.946	-1.779	-2.645	0.015
95	A	96	LEU	0	0.035	-0.010	4.448	0.427	0.488	-0.001	-0.010	-0.050	0.000
96	A	97	THR	0	-0.015	0.010	3.215	-1.923	-1.534	0.055	-0.093	-0.350	0.000
97	A	98	PHE	0	-0.010	-0.022	6.252	-3.732	-3.732	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.039	0.030	8.916	1.759	1.759	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.035	-0.032	11.176	-0.444	-0.444	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.025	0.016	13.371	-0.478	-0.478	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.056	-0.044	16.443	-0.085	-0.085	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.895	0.958	19.948	-12.651	-12.651	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.009	0.011	23.115	-0.185	-0.185	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.955	-0.988	26.074	10.663	10.663	0.000	0.000	0.000	0.000
105	A	106	ILE	0	0.034	0.020	29.437	-0.088	-0.088	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.960	0.986	32.757	-8.436	-8.436	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.824	0.892	35.264	-7.796	-7.796	0.000	0.000	0.000	0.000
108	A	109	THR	0	0.005	-0.005	38.810	0.043	0.043	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.002	0.004	41.763	0.103	0.103	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.027	0.003	42.741	-0.150	-0.150	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.034	0.002	43.986	0.108	0.108	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.014	0.012	43.964	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.007	-0.001	45.740	-0.177	-0.177	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.019	-0.002	47.150	0.102	0.102	0.000	0.000	0.000	0.000
115	A	116	PHE	0	-0.058	-0.022	48.354	-0.181	-0.181	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.008	0.002	48.896	0.124	0.124	0.000	0.000	0.000	0.000
117	A	118	PHE	0	-0.036	-0.017	48.336	-0.121	-0.121	0.000	0.000	0.000	0.000
118	A	119	PRO	0	-0.002	0.005	50.421	0.104	0.104	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.026	0.017	50.719	0.039	0.039	0.000	0.000	0.000	0.000
120	A	121	SER	0	0.057	0.037	49.954	-0.109	-0.109	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.887	-0.952	52.795	5.644	5.644	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-1.006	-1.017	49.724	6.500	6.500	0.000	0.000	0.000	0.000
123	A	124	GLN	0	0.091	0.054	46.299	-0.048	-0.048	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.029	0.020	50.495	0.037	0.037	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.898	0.961	53.068	-6.003	-6.003	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.066	-0.050	48.313	0.022	0.022	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.004	0.005	49.558	0.068	0.068	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.062	-0.049	45.956	0.072	0.072	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.006	0.008	49.292	-0.069	-0.069	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.025	-0.007	45.394	0.083	0.083	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.021	0.004	47.600	-0.098	-0.098	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.013	0.005	44.285	0.138	0.138	0.000	0.000	0.000	0.000
133	A	134	CYS	0	-0.069	-0.033	45.521	-0.073	-0.073	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.015	0.002	43.224	0.194	0.194	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.005	0.005	42.516	-0.193	-0.193	0.000	0.000	0.000	0.000
136	A	137	ASN	0	0.034	-0.008	42.399	0.364	0.364	0.000	0.000	0.000	0.000
137	A	138	ASN	0	-0.013	-0.003	41.410	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	139	PHE	0	-0.010	0.012	38.956	-0.134	-0.134	0.000	0.000	0.000	0.000
139	A	140	TYR	0	0.042	0.023	34.685	0.201	0.201	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.045	0.015	37.123	-0.210	-0.210	0.000	0.000	0.000	0.000
141	A	142	ARG	1	1.007	0.994	29.961	-10.032	-10.032	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.940	-0.963	36.619	7.912	7.912	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.005	0.004	38.167	-0.228	-0.228	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.892	0.959	40.008	-7.597	-7.597	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.064	0.016	42.966	-0.177	-0.177	0.000	0.000	0.000	0.000
146	A	147	GLN	0	-0.010	0.008	44.390	0.148	0.148	0.000	0.000	0.000	0.000
147	A	148	TRP	0	0.018	0.004	44.884	-0.257	-0.257	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.935	0.949	49.059	-5.960	-5.960	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.015	0.015	52.009	-0.042	-0.042	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.807	-0.920	54.576	5.377	5.377	0.000	0.000	0.000	0.000
151	A	152	ASN	0	-0.031	-0.026	56.960	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.002	0.014	54.808	0.032	0.032	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.008	-0.010	49.441	0.039	0.039	0.000	0.000	0.000	0.000
154	A	155	GLN	0	-0.022	0.006	47.842	0.041	0.041	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.012	-0.022	44.827	0.112	0.112	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.020	0.009	41.612	-0.058	-0.058	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.001	0.000	42.672	0.110	0.110	0.000	0.000	0.000	0.000
158	A	159	SER	0	0.008	0.001	42.285	-0.122	-0.122	0.000	0.000	0.000	0.000
159	A	160	GLN	0	0.035	0.023	37.938	0.016	0.016	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.901	-0.964	37.717	7.842	7.842	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.041	-0.006	35.111	0.337	0.337	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.010	-0.013	33.139	-0.248	-0.248	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.021	-0.012	33.523	0.204	0.204	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.920	-0.969	27.914	10.921	10.921	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.077	-0.058	31.508	-0.036	-0.036	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.808	-0.907	32.811	8.584	8.584	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.061	-0.041	32.684	-0.057	-0.057	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.928	0.968	34.505	-8.171	-8.171	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.854	-0.916	38.210	7.632	7.632	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.013	-0.008	35.580	-0.107	-0.107	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.029	-0.014	36.601	0.037	0.037	0.000	0.000	0.000	0.000
172	A	173	TYR	0	-0.016	-0.014	32.065	0.148	0.148	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.047	0.025	37.393	-0.362	-0.362	0.000	0.000	0.000	0.000
174	A	175	LEU	0	0.001	0.003	37.711	0.286	0.286	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.021	0.000	39.296	-0.288	-0.288	0.000	0.000	0.000	0.000
176	A	177	SER	0	0.065	0.036	40.120	0.128	0.128	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.015	-0.014	41.857	-0.198	-0.198	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.013	0.020	43.230	0.081	0.081	0.000	0.000	0.000	0.000
179	A	180	THR	0	0.002	-0.023	43.396	-0.093	-0.093	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.024	-0.004	46.086	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	182	SER	0	0.084	0.045	49.206	0.002	0.002	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.928	0.952	50.555	-5.726	-5.726	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.009	-0.005	53.624	-0.114	-0.114	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.893	-0.959	52.442	5.993	5.993	0.000	0.000	0.000	0.000
185	A	186	TYR	0	0.039	0.015	53.060	-0.074	-0.074	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.863	-0.951	54.807	5.442	5.442	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.886	0.963	56.505	-5.759	-5.759	0.000	0.000	0.000	0.000
188	A	189	HIS	1	0.848	0.945	55.664	-5.740	-5.740	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.978	1.008	58.886	-4.949	-4.949	0.000	0.000	0.000	0.000
190	A	191	VAL	0	0.013	0.016	57.761	0.043	0.043	0.000	0.000	0.000	0.000
191	A	192	TYR	0	-0.009	0.011	52.536	0.109	0.109	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.018	-0.014	53.700	-0.041	-0.041	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.953	-0.977	49.601	6.076	6.076	0.000	0.000	0.000	0.000
194	A	196	VAL	0	0.050	0.013	45.614	0.157	0.157	0.000	0.000	0.000	0.000
195	A	197	THR	0	-0.022	-0.008	46.001	-0.172	-0.172	0.000	0.000	0.000	0.000
196	A	198	HIS	0	-0.010	-0.029	40.810	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	199	GLN	0	0.066	0.030	41.854	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	200	GLY	0	-0.029	-0.010	45.044	-0.103	-0.103	0.000	0.000	0.000	0.000
199	A	201	LEU	0	-0.062	-0.031	47.074	-0.108	-0.108	0.000	0.000	0.000	0.000
200	A	202	SER	0	-0.004	0.006	49.627	0.033	0.033	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.010	-0.012	52.457	-0.044	-0.044	0.000	0.000	0.000	0.000
202	A	204	PRO	0	0.001	-0.007	50.501	0.040	0.040	0.000	0.000	0.000	0.000
203	A	205	VAL	0	0.034	0.038	50.651	-0.142	-0.142	0.000	0.000	0.000	0.000
204	A	206	THR	0	0.011	0.002	51.281	0.116	0.116	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.887	0.964	51.918	-6.027	-6.027	0.000	0.000	0.000	0.000
206	A	208	SER	0	0.005	-0.019	53.491	0.034	0.034	0.000	0.000	0.000	0.000
207	A	209	PHE	0	0.004	0.015	53.112	-0.065	-0.065	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.009	-0.013	57.716	-0.057	-0.057	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.851	0.901	57.265	-5.422	-5.422	0.000	0.000	0.000	0.000
210	A	212	GLY	0	0.000	0.017	59.635	-0.131	-0.131	0.000	0.000	0.000	0.000

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