FMO DATABASE

FMODB ID: 435GN

Calculation Name: 3GKU-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GKU

Chain ID: B

ChEMBL ID:

UniProt ID: D0VX24

Base Structure: X-ray

Registration Date: 2023-06-19

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1904694.366545
FMO2-HF: Nuclear repulsion	1826759.710162
FMO2-HF: Total energy	-77934.656383
FMO2-MP2: Total energy	-78162.180932

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:2:ASP)

Summations of interaction energy for fragment #1(B:2: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.
-123.158	-124.458	21.68	-10.993	-9.389	0.127

Interaction energy analysis for fragmet #1(B:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.804 / q_NPA : -0.890

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	4	VAL	0	0.027	0.013	3.410	9.252	12.153	0.147	-1.435	-1.613	0.005
4	B	5	THR	0	-0.005	0.000	6.173	-1.772	-1.772	0.000	0.000	0.000	0.000
5	B	6	VAL	0	-0.017	-0.010	8.904	-1.956	-1.956	0.000	0.000	0.000	0.000
6	B	7	THR	0	0.011	-0.001	12.566	-0.080	-0.080	0.000	0.000	0.000	0.000
7	B	8	ALA	0	-0.022	-0.015	15.746	-0.590	-0.590	0.000	0.000	0.000	0.000
8	B	9	LYS	1	0.805	0.889	19.291	-12.805	-12.805	0.000	0.000	0.000	0.000
9	B	10	THR	0	-0.046	-0.032	21.280	-0.095	-0.095	0.000	0.000	0.000	0.000
10	B	11	VAL	0	0.062	0.026	16.204	0.775	0.775	0.000	0.000	0.000	0.000
11	B	12	GLU	-1	-0.780	-0.889	17.528	16.122	16.122	0.000	0.000	0.000	0.000
12	B	13	GLU	-1	-0.814	-0.879	19.955	13.541	13.541	0.000	0.000	0.000	0.000
13	B	14	ALA	0	-0.009	-0.010	15.940	0.196	0.196	0.000	0.000	0.000	0.000
14	B	15	VAL	0	0.057	0.022	14.954	1.073	1.073	0.000	0.000	0.000	0.000
15	B	16	THR	0	-0.068	-0.042	16.198	0.387	0.387	0.000	0.000	0.000	0.000
16	B	17	LYS	1	0.801	0.884	16.316	-17.847	-17.847	0.000	0.000	0.000	0.000
17	B	18	ALA	0	0.031	0.014	12.791	-0.571	-0.571	0.000	0.000	0.000	0.000
18	B	19	LEU	0	-0.018	0.004	14.132	0.918	0.918	0.000	0.000	0.000	0.000
19	B	20	ILE	0	0.028	0.016	15.757	-0.338	-0.338	0.000	0.000	0.000	0.000
20	B	21	GLU	-1	-0.823	-0.896	14.889	18.868	18.868	0.000	0.000	0.000	0.000
21	B	22	LEU	0	-0.032	-0.008	9.824	0.399	0.399	0.000	0.000	0.000	0.000
22	B	23	GLN	0	-0.020	-0.022	13.805	-0.368	-0.368	0.000	0.000	0.000	0.000
23	B	24	THR	0	-0.039	-0.001	12.573	-0.364	-0.364	0.000	0.000	0.000	0.000
24	B	25	THR	0	0.012	-0.009	15.574	-0.805	-0.805	0.000	0.000	0.000	0.000
25	B	26	SER	0	0.007	-0.013	15.548	0.876	0.876	0.000	0.000	0.000	0.000
26	B	27	ASP	-1	-0.874	-0.919	15.844	16.689	16.689	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.859	0.925	12.089	-21.162	-21.162	0.000	0.000	0.000	0.000
28	B	29	LEU	0	-0.021	-0.008	10.524	2.075	2.075	0.000	0.000	0.000	0.000
29	B	30	THR	0	-0.023	-0.014	7.156	-0.963	-0.963	0.000	0.000	0.000	0.000
30	B	31	TYR	0	-0.021	-0.027	9.200	1.651	1.651	0.000	0.000	0.000	0.000
31	B	32	GLU	-1	-0.898	-0.941	7.135	34.793	34.793	0.000	0.000	0.000	0.000
32	B	33	ILE	0	-0.007	-0.022	10.327	-0.445	-0.445	0.000	0.000	0.000	0.000
33	B	34	VAL	0	-0.026	0.005	10.622	-0.971	-0.971	0.000	0.000	0.000	0.000
34	B	47	LYS	1	0.973	0.971	24.175	-12.466	-12.466	0.000	0.000	0.000	0.000
35	B	48	PRO	0	-0.042	-0.009	18.894	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	49	ALA	0	0.067	0.018	17.806	-0.350	-0.350	0.000	0.000	0.000	0.000
37	B	50	ILE	0	-0.037	-0.003	11.055	0.198	0.198	0.000	0.000	0.000	0.000
38	B	51	ILE	0	0.033	0.029	11.447	-0.063	-0.063	0.000	0.000	0.000	0.000
39	B	52	ARG	1	0.868	0.923	1.794	-97.702	-98.288	9.227	-4.734	-3.908	0.067
40	B	53	ALA	0	0.078	0.028	7.603	-2.274	-2.274	0.000	0.000	0.000	0.000
41	B	54	LYS	1	0.887	0.929	1.958	-75.538	-79.153	12.306	-4.824	-3.868	0.055
42	B	55	ARG	1	0.885	0.940	6.793	-26.000	-26.000	0.000	0.000	0.000	0.000
43	B	56	LYS	1	0.922	0.964	8.342	-23.761	-23.761	0.000	0.000	0.000	0.000
44	B	57	GLU	-1	-0.814	-0.893	9.165	22.233	22.233	0.000	0.000	0.000	0.000
45	B	58	THR	0	-0.049	-0.038	10.267	-1.456	-1.456	0.000	0.000	0.000	0.000
46	B	59	LEU	0	0.041	0.034	13.606	0.205	0.205	0.000	0.000	0.000	0.000
47	B	60	GLN	0	0.066	0.026	16.620	-0.036	-0.036	0.000	0.000	0.000	0.000
48	B	61	ASP	-1	-0.792	-0.882	11.465	21.719	21.719	0.000	0.000	0.000	0.000
49	B	62	LYS	1	0.846	0.912	11.853	-20.577	-20.577	0.000	0.000	0.000	0.000
50	B	63	ALA	0	-0.038	-0.015	14.941	-0.621	-0.621	0.000	0.000	0.000	0.000
51	B	64	ILE	0	-0.032	-0.038	15.992	-0.556	-0.556	0.000	0.000	0.000	0.000
52	B	65	GLU	-1	-0.866	-0.917	12.867	18.452	18.452	0.000	0.000	0.000	0.000
53	B	66	PHE	0	0.010	0.000	15.167	-0.761	-0.761	0.000	0.000	0.000	0.000
54	B	67	LEU	0	-0.024	-0.026	18.014	-0.560	-0.560	0.000	0.000	0.000	0.000
55	B	68	GLU	-1	-0.917	-0.952	16.560	15.172	15.172	0.000	0.000	0.000	0.000
56	B	69	GLN	0	-0.011	0.000	15.144	-0.764	-0.764	0.000	0.000	0.000	0.000
57	B	70	VAL	0	-0.052	-0.031	19.072	-0.617	-0.617	0.000	0.000	0.000	0.000
58	B	71	PHE	0	-0.043	-0.055	22.469	-0.669	-0.669	0.000	0.000	0.000	0.000
59	B	72	ASP	-1	-0.881	-0.913	20.503	12.853	12.853	0.000	0.000	0.000	0.000
60	B	73	ALA	0	-0.015	-0.007	22.559	-0.422	-0.422	0.000	0.000	0.000	0.000
61	B	74	MET	0	-0.149	-0.080	24.455	-0.469	-0.469	0.000	0.000	0.000	0.000
62	B	75	ASN	0	-0.084	-0.036	26.136	-0.297	-0.297	0.000	0.000	0.000	0.000
63	B	76	MET	0	-0.069	-0.025	26.263	-0.373	-0.373	0.000	0.000	0.000	0.000
64	B	77	ALA	0	0.041	0.016	24.426	0.443	0.443	0.000	0.000	0.000	0.000
65	B	78	VAL	0	-0.079	-0.047	24.523	-0.390	-0.390	0.000	0.000	0.000	0.000
66	B	79	ASP	-1	-0.891	-0.939	23.235	11.946	11.946	0.000	0.000	0.000	0.000
67	B	80	ILE	0	-0.019	-0.015	20.244	-0.477	-0.477	0.000	0.000	0.000	0.000
68	B	81	SER	0	-0.054	-0.016	21.626	0.231	0.231	0.000	0.000	0.000	0.000
69	B	82	VAL	0	0.007	-0.024	19.503	-0.333	-0.333	0.000	0.000	0.000	0.000
70	B	83	GLU	-1	-0.899	-0.917	21.697	11.387	11.387	0.000	0.000	0.000	0.000
71	B	84	TYR	0	-0.031	-0.058	20.537	-0.191	-0.191	0.000	0.000	0.000	0.000
72	B	85	ASN	0	0.039	0.037	23.464	0.373	0.373	0.000	0.000	0.000	0.000
73	B	86	GLU	-1	-0.756	-0.890	20.537	13.765	13.765	0.000	0.000	0.000	0.000
74	B	87	THR	0	-0.058	-0.014	24.141	-0.084	-0.084	0.000	0.000	0.000	0.000
75	B	88	GLU	-1	-0.881	-0.945	27.422	9.207	9.207	0.000	0.000	0.000	0.000
76	B	89	LYS	1	0.801	0.925	23.236	-12.566	-12.566	0.000	0.000	0.000	0.000
77	B	90	GLU	-1	-0.780	-0.876	25.944	9.393	9.393	0.000	0.000	0.000	0.000
78	B	91	MET	0	-0.045	-0.001	19.718	0.197	0.197	0.000	0.000	0.000	0.000
79	B	92	ASN	0	-0.052	-0.038	24.955	-0.610	-0.610	0.000	0.000	0.000	0.000
80	B	93	VAL	0	0.023	0.001	23.117	0.318	0.318	0.000	0.000	0.000	0.000
81	B	94	ASN	0	-0.024	-0.023	25.464	-0.591	-0.591	0.000	0.000	0.000	0.000
82	B	95	LEU	0	0.004	0.017	25.592	0.364	0.364	0.000	0.000	0.000	0.000
83	B	96	LYS	1	0.841	0.885	26.988	-10.444	-10.444	0.000	0.000	0.000	0.000
84	B	97	GLY	0	0.134	0.070	28.364	0.239	0.239	0.000	0.000	0.000	0.000
85	B	98	ASP	-1	-0.918	-0.958	30.020	8.867	8.867	0.000	0.000	0.000	0.000
86	B	99	ASP	-1	-0.770	-0.884	29.032	9.600	9.600	0.000	0.000	0.000	0.000
87	B	100	MET	0	-0.026	0.003	28.580	-0.105	-0.105	0.000	0.000	0.000	0.000
88	B	101	GLY	0	-0.036	-0.023	32.298	-0.271	-0.271	0.000	0.000	0.000	0.000
89	B	102	ILE	0	0.023	0.013	33.391	-0.358	-0.358	0.000	0.000	0.000	0.000
90	B	103	LEU	0	0.007	0.000	30.714	-0.172	-0.172	0.000	0.000	0.000	0.000
91	B	104	ILE	0	-0.012	0.011	35.359	-0.130	-0.130	0.000	0.000	0.000	0.000
92	B	105	GLY	0	-0.023	-0.015	38.822	-0.047	-0.047	0.000	0.000	0.000	0.000
93	B	106	LYS	1	0.866	0.939	35.984	-8.099	-8.099	0.000	0.000	0.000	0.000
94	B	107	ARG	1	0.965	0.960	34.750	-7.880	-7.880	0.000	0.000	0.000	0.000
95	B	108	GLY	0	0.064	0.058	34.700	0.210	0.210	0.000	0.000	0.000	0.000
96	B	109	GLN	0	0.051	0.033	35.479	0.221	0.221	0.000	0.000	0.000	0.000
97	B	110	THR	0	-0.015	-0.014	32.018	0.170	0.170	0.000	0.000	0.000	0.000
98	B	111	LEU	0	0.008	0.003	30.278	0.235	0.235	0.000	0.000	0.000	0.000
99	B	112	ASP	-1	-0.818	-0.899	30.660	8.827	8.827	0.000	0.000	0.000	0.000
100	B	113	SER	0	-0.067	-0.041	31.273	0.102	0.102	0.000	0.000	0.000	0.000
101	B	114	LEU	0	0.014	0.009	25.820	0.211	0.211	0.000	0.000	0.000	0.000
102	B	115	GLN	0	0.040	0.024	26.612	0.359	0.359	0.000	0.000	0.000	0.000
103	B	116	TYR	0	-0.036	-0.005	27.315	0.295	0.295	0.000	0.000	0.000	0.000
104	B	117	LEU	0	0.044	0.013	24.862	0.251	0.251	0.000	0.000	0.000	0.000
105	B	118	VAL	0	0.032	0.017	21.295	0.450	0.450	0.000	0.000	0.000	0.000
106	B	119	SER	0	0.025	0.016	22.582	0.569	0.569	0.000	0.000	0.000	0.000
107	B	120	LEU	0	-0.050	-0.022	23.949	0.303	0.303	0.000	0.000	0.000	0.000
108	B	121	VAL	0	-0.027	-0.019	18.344	0.297	0.297	0.000	0.000	0.000	0.000
109	B	122	VAL	0	-0.011	-0.020	19.440	0.546	0.546	0.000	0.000	0.000	0.000
110	B	123	ASN	0	-0.033	-0.025	20.243	0.252	0.252	0.000	0.000	0.000	0.000
111	B	124	LYS	1	0.945	0.983	20.012	-13.428	-13.428	0.000	0.000	0.000	0.000
112	B	125	SER	0	-0.083	-0.032	16.077	0.643	0.643	0.000	0.000	0.000	0.000
113	B	126	SER	0	-0.006	-0.021	17.882	0.802	0.802	0.000	0.000	0.000	0.000
114	B	127	SER	0	-0.002	0.010	20.495	-0.136	-0.136	0.000	0.000	0.000	0.000
115	B	128	ASP	-1	-0.902	-0.949	22.855	12.071	12.071	0.000	0.000	0.000	0.000
116	B	129	TYR	0	-0.031	-0.007	24.386	0.215	0.215	0.000	0.000	0.000	0.000
117	B	130	ILE	0	0.028	0.014	22.026	-0.184	-0.184	0.000	0.000	0.000	0.000
118	B	131	ARG	1	0.743	0.867	25.548	-9.818	-9.818	0.000	0.000	0.000	0.000
119	B	132	VAL	0	0.024	0.007	23.576	0.031	0.031	0.000	0.000	0.000	0.000
120	B	133	LYS	1	0.771	0.873	26.797	-9.960	-9.960	0.000	0.000	0.000	0.000
121	B	134	LEU	0	-0.011	0.002	25.660	0.248	0.248	0.000	0.000	0.000	0.000
122	B	135	ASP	-1	-0.842	-0.951	28.645	8.419	8.419	0.000	0.000	0.000	0.000
123	B	136	THR	0	0.039	0.045	30.007	0.145	0.145	0.000	0.000	0.000	0.000
124	B	137	GLU	-1	-0.732	-0.858	31.401	9.101	9.101	0.000	0.000	0.000	0.000
125	B	138	ASN	0	0.024	0.002	33.393	-0.260	-0.260	0.000	0.000	0.000	0.000
126	B	139	TYR	0	-0.034	-0.019	35.339	-0.355	-0.355	0.000	0.000	0.000	0.000
127	B	140	ARG	1	0.778	0.872	32.159	-9.141	-9.141	0.000	0.000	0.000	0.000
128	B	141	GLU	-1	-0.815	-0.897	37.082	7.065	7.065	0.000	0.000	0.000	0.000
129	B	142	ARG	1	0.889	0.940	36.763	-8.108	-8.108	0.000	0.000	0.000	0.000
130	B	143	ARG	1	0.853	0.929	40.207	-7.161	-7.161	0.000	0.000	0.000	0.000
131	B	144	LYS	1	0.832	0.894	41.688	-7.180	-7.180	0.000	0.000	0.000	0.000
132	B	145	GLU	-1	-0.887	-0.933	43.446	6.545	6.545	0.000	0.000	0.000	0.000
133	B	146	THR	0	-0.033	-0.025	44.903	-0.206	-0.206	0.000	0.000	0.000	0.000
134	B	147	LEU	0	-0.003	0.000	44.307	-0.167	-0.167	0.000	0.000	0.000	0.000
135	B	148	GLU	-1	-0.851	-0.928	46.415	6.385	6.385	0.000	0.000	0.000	0.000
136	B	149	THR	0	-0.106	-0.057	49.647	-0.208	-0.208	0.000	0.000	0.000	0.000
137	B	150	LEU	0	0.010	0.008	49.835	-0.162	-0.162	0.000	0.000	0.000	0.000
138	B	151	ALA	0	0.015	0.004	51.730	-0.140	-0.140	0.000	0.000	0.000	0.000
139	B	152	LYS	1	0.983	0.984	51.659	-6.064	-6.064	0.000	0.000	0.000	0.000
140	B	153	ASN	0	0.012	0.019	55.290	-0.171	-0.171	0.000	0.000	0.000	0.000
141	B	154	ILE	0	-0.036	-0.016	55.648	-0.148	-0.148	0.000	0.000	0.000	0.000
142	B	155	ALA	0	0.045	0.037	57.606	-0.113	-0.113	0.000	0.000	0.000	0.000
143	B	156	TYR	0	0.047	0.007	59.431	-0.151	-0.151	0.000	0.000	0.000	0.000
144	B	157	LYS	1	0.996	0.994	59.745	-5.271	-5.271	0.000	0.000	0.000	0.000
145	B	158	VAL	0	-0.030	-0.002	60.704	-0.104	-0.104	0.000	0.000	0.000	0.000
146	B	159	LYS	1	0.875	0.945	63.440	-4.901	-4.901	0.000	0.000	0.000	0.000
147	B	160	ARG	1	0.875	0.941	65.539	-4.639	-4.639	0.000	0.000	0.000	0.000
148	B	161	THR	0	-0.012	-0.011	65.456	-0.065	-0.065	0.000	0.000	0.000	0.000
149	B	162	LYS	1	0.900	0.959	67.626	-4.477	-4.477	0.000	0.000	0.000	0.000
150	B	163	ARG	1	1.013	1.005	65.429	-4.689	-4.689	0.000	0.000	0.000	0.000
151	B	164	SER	0	-0.061	-0.052	61.591	0.026	0.026	0.000	0.000	0.000	0.000
152	B	165	VAL	0	-0.016	-0.014	57.841	-0.045	-0.045	0.000	0.000	0.000	0.000
153	B	166	SER	0	0.008	0.009	56.176	0.060	0.060	0.000	0.000	0.000	0.000
154	B	167	LEU	0	-0.041	-0.013	51.761	-0.031	-0.031	0.000	0.000	0.000	0.000
155	B	168	GLU	-1	-0.886	-0.948	48.194	6.215	6.215	0.000	0.000	0.000	0.000
156	B	169	PRO	0	-0.035	-0.019	47.632	-0.007	-0.007	0.000	0.000	0.000	0.000
157	B	170	MET	0	-0.010	0.007	45.056	0.067	0.067	0.000	0.000	0.000	0.000
158	B	171	ASN	0	0.049	0.034	40.156	-0.029	-0.029	0.000	0.000	0.000	0.000
159	B	172	PRO	0	0.047	0.003	41.408	-0.117	-0.117	0.000	0.000	0.000	0.000
160	B	173	TYR	0	0.019	0.014	36.153	-0.183	-0.183	0.000	0.000	0.000	0.000
161	B	174	GLU	-1	-0.779	-0.880	41.669	7.076	7.076	0.000	0.000	0.000	0.000
162	B	175	ARG	1	0.817	0.891	44.016	-6.736	-6.736	0.000	0.000	0.000	0.000
163	B	176	ARG	1	0.943	0.971	41.744	-7.165	-7.165	0.000	0.000	0.000	0.000
164	B	177	ILE	0	0.033	0.025	41.891	-0.120	-0.120	0.000	0.000	0.000	0.000
165	B	178	ILE	0	-0.008	-0.003	46.300	-0.140	-0.140	0.000	0.000	0.000	0.000
166	B	179	HIS	0	-0.022	-0.017	49.005	-0.036	-0.036	0.000	0.000	0.000	0.000
167	B	180	ALA	0	0.021	-0.004	47.927	-0.109	-0.109	0.000	0.000	0.000	0.000
168	B	181	ALA	0	0.010	0.025	49.960	-0.091	-0.091	0.000	0.000	0.000	0.000
169	B	182	LEU	0	-0.104	-0.056	51.620	-0.110	-0.110	0.000	0.000	0.000	0.000
170	B	183	GLN	0	-0.028	0.003	51.225	-0.016	-0.016	0.000	0.000	0.000	0.000
171	B	184	ASN	0	0.024	0.001	54.601	-0.026	-0.026	0.000	0.000	0.000	0.000
172	B	185	ASP	-1	-0.774	-0.875	57.280	5.095	5.095	0.000	0.000	0.000	0.000
173	B	186	LYS	1	0.886	0.933	59.192	-5.151	-5.151	0.000	0.000	0.000	0.000
174	B	187	TYR	0	-0.108	-0.067	60.224	-0.131	-0.131	0.000	0.000	0.000	0.000
175	B	188	VAL	0	-0.050	-0.020	59.357	-0.077	-0.077	0.000	0.000	0.000	0.000
176	B	189	VAL	0	0.007	0.009	59.393	0.065	0.065	0.000	0.000	0.000	0.000
177	B	190	THR	0	0.033	0.019	54.162	0.045	0.045	0.000	0.000	0.000	0.000
178	B	191	ARG	1	0.895	0.944	55.556	-5.262	-5.262	0.000	0.000	0.000	0.000
179	B	192	SER	0	0.009	-0.029	50.436	0.048	0.048	0.000	0.000	0.000	0.000
180	B	193	ASP	-1	-0.860	-0.921	52.590	5.418	5.418	0.000	0.000	0.000	0.000
181	B	194	GLY	0	-0.004	0.025	52.345	0.076	0.076	0.000	0.000	0.000	0.000
182	B	195	GLU	-1	-0.866	-0.940	49.605	6.020	6.020	0.000	0.000	0.000	0.000
183	B	196	GLU	-1	-0.793	-0.861	43.649	6.771	6.771	0.000	0.000	0.000	0.000
184	B	197	PRO	0	-0.015	-0.002	43.988	-0.024	-0.024	0.000	0.000	0.000	0.000
185	B	198	PHE	0	0.022	-0.038	45.826	-0.010	-0.010	0.000	0.000	0.000	0.000
186	B	199	ARG	1	0.866	0.946	47.642	-6.234	-6.234	0.000	0.000	0.000	0.000
187	B	200	HIS	1	0.861	0.934	48.703	-5.636	-5.636	0.000	0.000	0.000	0.000
188	B	201	VAL	0	0.044	0.018	50.246	-0.051	-0.051	0.000	0.000	0.000	0.000
189	B	202	ILE	0	-0.054	-0.034	52.823	-0.054	-0.054	0.000	0.000	0.000	0.000
190	B	203	ILE	0	0.033	0.034	54.846	-0.013	-0.013	0.000	0.000	0.000	0.000
191	B	204	SER	0	0.021	0.004	58.321	-0.053	-0.053	0.000	0.000	0.000	0.000
192	B	205	LEU	0	0.004	0.013	61.962	0.011	0.011	0.000	0.000	0.000	0.000
193	B	206	LYS	1	0.976	0.998	63.017	-4.618	-4.618	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:ASP)