FMO DATABASE

FMODB ID: GY511

Calculation Name: 3B77-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B77

Chain ID: A

ChEMBL ID:

UniProt ID: B1YJX4

Base Structure: X-ray

Registration Date: 2023-09-27

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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1996148.260219
FMO2-HF: Nuclear repulsion	1919450.351099
FMO2-HF: Total energy	-76697.90912
FMO2-MP2: Total energy	-76924.308925

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:14:ASP)

Summations of interaction energy for fragment #1(A:14: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.
-23.903	-16.472	26.324	-17.989	-15.765	0.184

Interaction energy analysis for fragmet #1(A:14:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.787 / q_NPA : -0.882

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	16	GLY	0	-0.003	-0.010	3.814	8.364	10.667	0.001	-1.132	-1.172	0.005
4	A	17	GLN	0	-0.103	-0.075	6.127	-2.117	-2.117	0.000	0.000	0.000	0.000
5	A	18	VAL	0	-0.001	-0.002	9.214	-0.480	-0.480	0.000	0.000	0.000	0.000
6	A	19	ILE	0	-0.040	-0.013	11.051	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	20	HIS	0	0.029	0.020	14.232	-0.560	-0.560	0.000	0.000	0.000	0.000
8	A	21	PRO	0	0.037	-0.013	17.920	0.209	0.209	0.000	0.000	0.000	0.000
9	A	22	ASP	-1	-0.899	-0.947	20.562	12.910	12.910	0.000	0.000	0.000	0.000
10	A	23	ASP	-1	-0.949	-0.971	16.877	16.478	16.478	0.000	0.000	0.000	0.000
11	A	24	PHE	0	-0.063	-0.035	16.903	0.858	0.858	0.000	0.000	0.000	0.000
12	A	25	ASP	-1	-0.815	-0.913	18.448	14.631	14.631	0.000	0.000	0.000	0.000
13	A	26	LYS	1	0.779	0.901	17.531	-15.081	-15.081	0.000	0.000	0.000	0.000
14	A	27	ALA	0	-0.102	-0.039	14.468	1.244	1.244	0.000	0.000	0.000	0.000
15	A	28	ALA	0	0.043	0.016	13.473	-0.846	-0.846	0.000	0.000	0.000	0.000
16	A	29	ALA	0	-0.007	-0.031	13.845	-0.955	-0.955	0.000	0.000	0.000	0.000
17	A	30	ASP	-1	-0.867	-0.942	15.724	13.539	13.539	0.000	0.000	0.000	0.000
18	A	31	ASP	-1	-0.896	-0.936	18.943	14.465	14.465	0.000	0.000	0.000	0.000
19	A	32	TYR	0	-0.108	-0.060	16.973	-0.634	-0.634	0.000	0.000	0.000	0.000
20	A	33	VAL	0	-0.043	-0.015	19.299	-0.175	-0.175	0.000	0.000	0.000	0.000
21	A	34	LEU	0	-0.010	-0.002	21.673	-0.252	-0.252	0.000	0.000	0.000	0.000
22	A	35	HIS	0	-0.006	-0.012	22.687	-0.864	-0.864	0.000	0.000	0.000	0.000
23	A	36	GLU	-1	-0.961	-0.981	26.922	10.645	10.645	0.000	0.000	0.000	0.000
24	A	37	ASP	-1	-0.981	-0.990	28.452	9.678	9.678	0.000	0.000	0.000	0.000
25	A	38	GLY	0	-0.045	-0.023	29.344	-0.095	-0.095	0.000	0.000	0.000	0.000
26	A	39	GLU	-1	-0.783	-0.821	22.466	13.302	13.302	0.000	0.000	0.000	0.000
27	A	40	LYS	1	0.965	0.982	23.852	-12.137	-12.137	0.000	0.000	0.000	0.000
28	A	41	ILE	0	0.009	-0.003	17.659	0.128	0.128	0.000	0.000	0.000	0.000
29	A	42	TYR	0	-0.114	-0.104	19.882	-0.345	-0.345	0.000	0.000	0.000	0.000
30	A	43	PHE	0	0.010	-0.006	13.528	0.026	0.026	0.000	0.000	0.000	0.000
31	A	44	LEU	0	0.006	0.026	12.613	0.125	0.125	0.000	0.000	0.000	0.000
32	A	45	ILE	0	0.012	0.016	7.926	0.030	0.030	0.000	0.000	0.000	0.000
33	A	46	LYS	1	0.847	0.915	7.908	-26.443	-26.443	0.000	0.000	0.000	0.000
34	A	47	SER	0	0.071	0.039	2.548	-0.789	1.143	0.271	-0.995	-1.208	0.003
35	A	48	LYS	1	0.783	0.877	1.787	-171.711	-172.085	25.568	-14.349	-10.845	0.183
36	A	49	THR	0	-0.010	-0.033	2.875	-7.515	-5.309	0.473	-0.959	-1.719	-0.003
37	A	50	ASP	-1	-0.799	-0.846	4.393	30.091	30.307	-0.001	-0.014	-0.200	0.000
38	A	51	GLU	-1	-0.783	-0.885	6.094	27.114	27.114	0.000	0.000	0.000	0.000
39	A	52	TYR	0	-0.027	-0.036	5.433	-2.472	-2.472	0.000	0.000	0.000	0.000
40	A	53	CYS	0	0.000	0.000	10.953	-0.496	-0.496	0.000	0.000	0.000	0.000
41	A	54	PHE	0	0.017	0.012	12.175	-0.592	-0.592	0.000	0.000	0.000	0.000
42	A	55	THR	0	0.062	0.011	17.056	-0.349	-0.349	0.000	0.000	0.000	0.000
43	A	56	ASN	0	0.002	0.006	20.703	0.418	0.418	0.000	0.000	0.000	0.000
44	A	57	LEU	0	0.004	0.001	23.355	-0.381	-0.381	0.000	0.000	0.000	0.000
45	A	58	ALA	0	-0.008	-0.012	20.241	-0.285	-0.285	0.000	0.000	0.000	0.000
46	A	59	LEU	0	-0.006	0.034	12.798	0.214	0.214	0.000	0.000	0.000	0.000
47	A	60	VAL	0	-0.014	-0.013	15.631	-0.256	-0.256	0.000	0.000	0.000	0.000
48	A	61	HIS	0	-0.003	0.006	8.063	-1.561	-1.561	0.000	0.000	0.000	0.000
49	A	62	LEU	0	-0.011	0.007	11.039	-1.032	-1.032	0.000	0.000	0.000	0.000
50	A	63	ASP	-1	-0.875	-0.953	8.801	28.371	28.371	0.000	0.000	0.000	0.000
51	A	64	GLY	0	0.059	0.013	7.585	-2.200	-2.200	0.000	0.000	0.000	0.000
52	A	65	GLU	-1	-0.853	-0.897	6.991	24.314	24.314	0.000	0.000	0.000	0.000
53	A	66	SER	0	-0.077	-0.056	8.450	-2.149	-2.149	0.000	0.000	0.000	0.000
54	A	67	ALA	0	0.044	0.024	6.847	3.107	3.107	0.000	0.000	0.000	0.000
55	A	68	VAL	0	-0.017	-0.017	7.889	1.740	1.740	0.000	0.000	0.000	0.000
56	A	69	SER	0	-0.020	-0.020	10.491	-2.810	-2.810	0.000	0.000	0.000	0.000
57	A	70	SER	0	0.013	0.011	11.158	-1.422	-1.422	0.000	0.000	0.000	0.000
58	A	71	LYS	1	0.840	0.919	12.194	-20.377	-20.377	0.000	0.000	0.000	0.000
59	A	72	ARG	1	0.860	0.937	7.464	-32.237	-32.237	0.000	0.000	0.000	0.000
60	A	73	VAL	0	0.005	0.014	12.456	-1.751	-1.751	0.000	0.000	0.000	0.000
61	A	74	LEU	0	-0.031	0.009	13.290	1.005	1.005	0.000	0.000	0.000	0.000
62	A	75	TYR	0	-0.038	-0.023	12.605	-1.688	-1.688	0.000	0.000	0.000	0.000
63	A	76	ARG	1	0.836	0.860	16.419	-13.159	-13.159	0.000	0.000	0.000	0.000
64	A	77	TYR	0	-0.030	-0.009	14.494	-0.374	-0.374	0.000	0.000	0.000	0.000
65	A	78	PRO	0	0.019	-0.005	19.480	0.054	0.054	0.000	0.000	0.000	0.000
66	A	79	TYR	0	0.051	0.011	18.743	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	80	ALA	0	-0.064	-0.035	22.975	-0.192	-0.192	0.000	0.000	0.000	0.000
68	A	81	HIS	0	-0.030	-0.009	24.846	-0.355	-0.355	0.000	0.000	0.000	0.000
69	A	82	TYR	0	-0.056	-0.024	20.247	0.081	0.081	0.000	0.000	0.000	0.000
70	A	83	PRO	0	-0.012	-0.015	21.494	0.290	0.290	0.000	0.000	0.000	0.000
71	A	84	ILE	0	0.028	0.026	17.991	0.377	0.377	0.000	0.000	0.000	0.000
72	A	85	ARG	1	0.921	0.960	19.296	-12.118	-12.118	0.000	0.000	0.000	0.000
73	A	86	HIS	0	-0.010	-0.011	18.571	0.454	0.454	0.000	0.000	0.000	0.000
74	A	87	VAL	0	0.002	0.014	17.037	0.590	0.590	0.000	0.000	0.000	0.000
75	A	88	MET	0	-0.041	-0.021	15.170	-0.707	-0.707	0.000	0.000	0.000	0.000
76	A	89	PHE	0	-0.016	-0.026	13.110	0.569	0.569	0.000	0.000	0.000	0.000
77	A	90	GLU	-1	-0.836	-0.898	12.279	16.475	16.475	0.000	0.000	0.000	0.000
78	A	91	THR	0	-0.037	-0.018	12.901	0.654	0.654	0.000	0.000	0.000	0.000
79	A	92	ALA	0	0.031	0.018	13.009	0.262	0.262	0.000	0.000	0.000	0.000
80	A	93	GLY	0	0.023	0.016	14.227	-1.175	-1.175	0.000	0.000	0.000	0.000
81	A	94	THR	0	-0.079	-0.068	16.362	0.649	0.649	0.000	0.000	0.000	0.000
82	A	95	VAL	0	-0.041	-0.031	14.706	0.228	0.228	0.000	0.000	0.000	0.000
83	A	96	ASP	-1	-0.824	-0.876	11.518	20.554	20.554	0.000	0.000	0.000	0.000
84	A	97	LEU	0	-0.002	-0.022	9.030	-1.338	-1.338	0.000	0.000	0.000	0.000
85	A	98	ASP	-1	-0.880	-0.941	6.432	31.649	31.649	0.000	0.000	0.000	0.000
86	A	99	VAL	0	-0.061	-0.021	9.384	-2.201	-2.201	0.000	0.000	0.000	0.000
87	A	100	GLU	-1	-0.714	-0.804	7.391	22.537	22.537	0.000	0.000	0.000	0.000
88	A	101	ILE	0	-0.072	-0.032	9.431	-1.936	-1.936	0.000	0.000	0.000	0.000
89	A	102	LYS	1	0.845	0.888	10.123	-17.197	-17.197	0.000	0.000	0.000	0.000
90	A	103	PHE	0	-0.040	-0.023	12.137	-0.971	-0.971	0.000	0.000	0.000	0.000
91	A	104	GLU	-1	-0.857	-0.918	13.932	14.124	14.124	0.000	0.000	0.000	0.000
92	A	105	ILE	0	0.012	0.001	15.276	-0.587	-0.587	0.000	0.000	0.000	0.000
93	A	106	GLY	0	0.002	-0.003	17.704	0.182	0.182	0.000	0.000	0.000	0.000
94	A	107	GLY	0	-0.060	-0.038	19.550	-0.262	-0.262	0.000	0.000	0.000	0.000
95	A	108	LYS	1	0.854	0.951	11.943	-19.126	-19.126	0.000	0.000	0.000	0.000
96	A	109	HIS	0	-0.018	-0.012	12.722	0.325	0.325	0.000	0.000	0.000	0.000
97	A	110	TYR	0	-0.036	-0.040	9.339	0.386	0.386	0.000	0.000	0.000	0.000
98	A	111	SER	0	-0.064	-0.058	7.213	-0.599	-0.599	0.000	0.000	0.000	0.000
99	A	112	ILE	0	-0.001	-0.004	5.744	1.313	1.313	0.000	0.000	0.000	0.000
100	A	113	ASP	-1	-0.833	-0.900	3.445	26.519	27.667	0.012	-0.540	-0.621	-0.004
101	A	114	VAL	0	-0.051	-0.040	5.716	3.347	3.347	0.000	0.000	0.000	0.000
102	A	115	ASP	-1	-0.718	-0.832	8.470	23.496	23.496	0.000	0.000	0.000	0.000
103	A	116	LYS	1	0.863	0.925	10.289	-21.515	-21.515	0.000	0.000	0.000	0.000
104	A	117	LYS	1	0.767	0.870	12.700	-25.265	-25.265	0.000	0.000	0.000	0.000
105	A	118	GLN	0	-0.028	-0.017	12.078	0.492	0.492	0.000	0.000	0.000	0.000
106	A	119	LEU	0	0.041	0.036	15.217	-0.368	-0.368	0.000	0.000	0.000	0.000
107	A	120	GLU	-1	-0.854	-0.929	16.109	12.779	12.779	0.000	0.000	0.000	0.000
108	A	121	HIS	0	0.056	0.032	16.452	0.046	0.046	0.000	0.000	0.000	0.000
109	A	122	VAL	0	0.036	0.019	12.225	-0.383	-0.383	0.000	0.000	0.000	0.000
110	A	123	LYS	1	0.739	0.851	15.223	-13.894	-13.894	0.000	0.000	0.000	0.000
111	A	124	ASP	-1	-0.789	-0.892	18.092	12.481	12.481	0.000	0.000	0.000	0.000
112	A	125	LEU	0	-0.002	0.017	13.564	-0.604	-0.604	0.000	0.000	0.000	0.000
113	A	126	TYR	0	-0.004	-0.005	16.507	-0.607	-0.607	0.000	0.000	0.000	0.000
114	A	127	LYS	1	0.828	0.908	17.847	-12.705	-12.705	0.000	0.000	0.000	0.000
115	A	128	ALA	0	0.012	0.005	20.045	-0.489	-0.489	0.000	0.000	0.000	0.000
116	A	129	LEU	0	0.030	0.015	15.217	-0.515	-0.515	0.000	0.000	0.000	0.000
117	A	130	LEU	0	-0.027	0.000	19.805	-0.407	-0.407	0.000	0.000	0.000	0.000
118	A	131	ALA	0	-0.002	0.000	22.008	-0.476	-0.476	0.000	0.000	0.000	0.000
119	A	132	ILE	0	-0.020	-0.009	21.172	-0.460	-0.460	0.000	0.000	0.000	0.000
120	A	133	ALA	0	0.015	0.005	21.684	-0.357	-0.357	0.000	0.000	0.000	0.000
121	A	134	GLU	-1	-0.969	-0.973	23.682	9.314	9.314	0.000	0.000	0.000	0.000
122	A	135	LYS	1	0.881	0.933	27.050	-9.162	-9.162	0.000	0.000	0.000	0.000
123	A	136	GLN	0	0.005	0.002	23.741	-0.050	-0.050	0.000	0.000	0.000	0.000
124	A	137	TYR	0	-0.005	-0.004	27.376	-0.386	-0.386	0.000	0.000	0.000	0.000
125	A	138	GLU	-1	-0.882	-0.935	28.931	8.217	8.217	0.000	0.000	0.000	0.000
126	A	139	GLY	0	0.014	0.008	31.332	-0.296	-0.296	0.000	0.000	0.000	0.000
127	A	140	GLN	0	-0.018	-0.023	29.573	-0.301	-0.301	0.000	0.000	0.000	0.000
128	A	141	LYS	1	0.815	0.894	32.615	-8.403	-8.403	0.000	0.000	0.000	0.000
129	A	142	MET	0	-0.004	-0.001	35.313	-0.335	-0.335	0.000	0.000	0.000	0.000
130	A	143	LEU	0	-0.004	0.002	33.325	-0.251	-0.251	0.000	0.000	0.000	0.000
131	A	144	GLU	-1	-0.832	-0.885	35.053	7.815	7.815	0.000	0.000	0.000	0.000
132	A	145	PHE	0	0.010	0.005	38.638	-0.214	-0.214	0.000	0.000	0.000	0.000
133	A	146	ALA	0	0.028	0.041	40.250	-0.224	-0.224	0.000	0.000	0.000	0.000
134	A	147	ASN	0	0.017	0.005	38.641	-0.253	-0.253	0.000	0.000	0.000	0.000
135	A	148	SER	0	-0.049	-0.035	42.325	-0.174	-0.174	0.000	0.000	0.000	0.000
136	A	149	SER	0	-0.022	-0.027	44.693	-0.190	-0.190	0.000	0.000	0.000	0.000
137	A	150	LEU	0	-0.019	0.013	45.551	-0.156	-0.156	0.000	0.000	0.000	0.000
138	A	151	ASN	0	0.028	-0.005	45.241	-0.191	-0.191	0.000	0.000	0.000	0.000
139	A	152	HIS	0	0.006	0.013	47.685	-0.197	-0.197	0.000	0.000	0.000	0.000
140	A	153	SER	0	0.018	0.006	50.613	-0.154	-0.154	0.000	0.000	0.000	0.000
141	A	154	VAL	0	-0.011	0.013	50.556	-0.126	-0.126	0.000	0.000	0.000	0.000
142	A	155	THR	0	-0.067	-0.052	52.221	-0.115	-0.115	0.000	0.000	0.000	0.000
143	A	156	ILE	0	-0.082	-0.037	54.284	-0.105	-0.105	0.000	0.000	0.000	0.000
144	A	157	LEU	0	-0.012	-0.016	55.241	-0.102	-0.102	0.000	0.000	0.000	0.000
145	A	158	GLY	0	0.003	0.024	57.438	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	159	GLY	0	-0.065	-0.028	58.857	-0.063	-0.063	0.000	0.000	0.000	0.000
147	A	160	LEU	0	0.046	0.031	60.443	-0.062	-0.062	0.000	0.000	0.000	0.000
148	A	161	ARG	1	0.951	0.967	64.277	-4.435	-4.435	0.000	0.000	0.000	0.000
149	A	162	GLN	0	-0.002	-0.009	66.736	0.002	0.002	0.000	0.000	0.000	0.000
150	A	163	GLY	0	-0.050	-0.033	68.387	0.020	0.020	0.000	0.000	0.000	0.000
151	A	164	ASP	-1	-0.906	-0.940	69.288	4.457	4.457	0.000	0.000	0.000	0.000
152	A	165	MET	0	0.011	0.022	63.683	0.065	0.065	0.000	0.000	0.000	0.000
153	A	166	ASN	0	-0.007	-0.008	65.056	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	167	VAL	0	0.057	0.021	63.246	0.077	0.077	0.000	0.000	0.000	0.000
155	A	168	PRO	0	0.021	0.010	61.792	0.079	0.079	0.000	0.000	0.000	0.000
156	A	169	GLN	0	-0.001	0.000	58.928	0.060	0.060	0.000	0.000	0.000	0.000
157	A	170	THR	0	0.026	-0.003	59.318	0.073	0.073	0.000	0.000	0.000	0.000
158	A	171	PHE	0	-0.040	-0.020	55.909	0.077	0.077	0.000	0.000	0.000	0.000
159	A	172	LYS	1	0.883	0.932	55.882	-5.212	-5.212	0.000	0.000	0.000	0.000
160	A	173	ASP	-1	-0.784	-0.892	54.417	5.446	5.446	0.000	0.000	0.000	0.000
161	A	174	LEU	0	-0.015	0.006	53.940	0.083	0.083	0.000	0.000	0.000	0.000
162	A	175	SER	0	-0.037	-0.031	51.781	0.115	0.115	0.000	0.000	0.000	0.000
163	A	176	GLN	0	-0.099	-0.049	48.187	0.091	0.091	0.000	0.000	0.000	0.000
164	A	177	GLU	-1	-0.888	-0.940	48.996	6.012	6.012	0.000	0.000	0.000	0.000
165	A	178	SER	0	-0.058	-0.021	48.261	0.179	0.179	0.000	0.000	0.000	0.000
166	A	179	PHE	0	0.005	-0.003	43.148	0.193	0.193	0.000	0.000	0.000	0.000
167	A	180	ASP	-1	-0.795	-0.910	44.357	6.612	6.612	0.000	0.000	0.000	0.000
168	A	181	TRP	0	-0.033	-0.006	44.040	0.148	0.148	0.000	0.000	0.000	0.000
169	A	182	LEU	0	-0.027	-0.031	41.895	0.179	0.179	0.000	0.000	0.000	0.000
170	A	183	GLN	0	-0.036	-0.007	40.090	0.330	0.330	0.000	0.000	0.000	0.000
171	A	184	GLY	0	0.011	-0.002	39.229	0.204	0.204	0.000	0.000	0.000	0.000
172	A	185	HIS	0	0.012	0.001	39.100	0.341	0.341	0.000	0.000	0.000	0.000
173	A	186	TYR	0	-0.029	0.000	31.822	0.233	0.233	0.000	0.000	0.000	0.000
174	A	187	TYR	0	0.003	-0.015	34.563	0.386	0.386	0.000	0.000	0.000	0.000
175	A	188	LYS	1	0.884	0.968	34.659	-7.260	-7.260	0.000	0.000	0.000	0.000
176	A	189	TRP	0	-0.035	-0.038	33.834	0.146	0.146	0.000	0.000	0.000	0.000
177	A	190	ASN	0	-0.041	-0.009	30.411	0.361	0.361	0.000	0.000	0.000	0.000
178	A	191	GLN	0	-0.046	-0.021	29.002	-0.162	-0.162	0.000	0.000	0.000	0.000
179	A	192	LYS	1	0.962	0.959	28.007	-9.072	-9.072	0.000	0.000	0.000	0.000
180	A	193	ASP	-1	-0.793	-0.863	26.635	10.862	10.862	0.000	0.000	0.000	0.000
181	A	194	PHE	0	0.005	-0.006	24.346	-0.361	-0.361	0.000	0.000	0.000	0.000
182	A	195	GLY	0	0.076	0.023	25.141	0.370	0.370	0.000	0.000	0.000	0.000
183	A	196	SER	0	-0.021	0.000	26.236	0.275	0.275	0.000	0.000	0.000	0.000
184	A	197	PHE	0	-0.022	-0.020	24.838	-0.149	-0.149	0.000	0.000	0.000	0.000
185	A	198	TYR	0	0.030	-0.003	18.749	0.287	0.287	0.000	0.000	0.000	0.000
186	A	199	GLU	-1	-0.881	-0.924	23.600	10.716	10.716	0.000	0.000	0.000	0.000
187	A	200	LYS	1	0.877	0.954	26.697	-9.761	-9.761	0.000	0.000	0.000	0.000
188	A	201	TYR	0	-0.038	-0.044	23.418	-0.415	-0.415	0.000	0.000	0.000	0.000
189	A	202	ILE	0	0.007	0.020	20.070	0.239	0.239	0.000	0.000	0.000	0.000
190	A	203	ASN	0	-0.067	-0.008	23.196	-0.028	-0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ASP)