FMO DATABASE

FMODB ID: RY8R8

Calculation Name: 3BRU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BRU

Chain ID: A

ChEMBL ID:

UniProt ID: Q3J6K8

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	OptAll
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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2047072.097135
FMO2-HF: Nuclear repulsion	1972562.703712
FMO2-HF: Total energy	-74509.393422
FMO2-MP2: Total energy	-74728.938216

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:24:ASP)

Summations of interaction energy for fragment #1(A:24: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.
-146.743	-154.704	34.675	-14.152	-12.561	0.148

Interaction energy analysis for fragmet #1(A:24:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.820 / q_NPA : -0.897

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	26	SER	0	-0.064	-0.043	1.609	-43.457	-55.745	30.044	-11.044	-6.712	0.102
4	A	27	LEU	0	0.023	0.015	2.228	-32.329	-28.326	4.629	-2.984	-5.649	0.045
5	A	28	ALA	0	0.034	0.027	4.181	-12.397	-12.090	0.003	-0.117	-0.193	0.001
6	A	29	HIS	0	0.025	0.014	6.069	-3.096	-3.096	0.000	0.000	0.000	0.000
7	A	30	GLN	0	0.055	0.015	5.589	-5.470	-5.470	0.000	0.000	0.000	0.000
8	A	31	SER	0	-0.023	-0.024	5.163	-2.471	-2.471	0.000	0.000	0.000	0.000
9	A	32	LEU	0	-0.031	-0.007	7.779	-2.928	-2.928	0.000	0.000	0.000	0.000
10	A	33	ILE	0	0.026	0.017	10.854	-1.926	-1.926	0.000	0.000	0.000	0.000
11	A	34	ARG	1	0.889	0.939	10.251	-22.448	-22.448	0.000	0.000	0.000	0.000
12	A	35	ALA	0	0.002	-0.001	11.256	-1.665	-1.665	0.000	0.000	0.000	0.000
13	A	36	GLY	0	0.005	-0.013	13.088	-1.381	-1.381	0.000	0.000	0.000	0.000
14	A	37	LEU	0	0.032	0.015	15.590	-1.032	-1.032	0.000	0.000	0.000	0.000
15	A	38	GLU	-1	-0.827	-0.869	14.242	17.878	17.878	0.000	0.000	0.000	0.000
16	A	39	HIS	1	0.813	0.880	14.862	-17.317	-17.317	0.000	0.000	0.000	0.000
17	A	40	LEU	0	-0.007	0.007	18.830	-0.649	-0.649	0.000	0.000	0.000	0.000
18	A	41	THR	0	0.028	0.008	20.140	-0.531	-0.531	0.000	0.000	0.000	0.000
19	A	42	GLU	-1	-0.802	-0.868	20.524	13.103	13.103	0.000	0.000	0.000	0.000
20	A	43	LYS	1	0.800	0.874	21.008	-13.421	-13.421	0.000	0.000	0.000	0.000
21	A	44	GLY	0	0.088	0.043	23.873	-0.297	-0.297	0.000	0.000	0.000	0.000
22	A	45	TYR	0	0.035	0.001	23.182	0.527	0.527	0.000	0.000	0.000	0.000
23	A	46	SER	0	-0.055	-0.056	24.020	0.248	0.248	0.000	0.000	0.000	0.000
24	A	47	SER	0	-0.050	-0.006	24.933	-0.257	-0.257	0.000	0.000	0.000	0.000
25	A	48	VAL	0	-0.002	0.015	18.887	0.271	0.271	0.000	0.000	0.000	0.000
26	A	49	GLY	0	0.015	0.018	20.229	-0.268	-0.268	0.000	0.000	0.000	0.000
27	A	50	VAL	0	0.050	0.006	15.777	0.527	0.527	0.000	0.000	0.000	0.000
28	A	51	ASP	-1	-0.799	-0.893	15.154	16.744	16.744	0.000	0.000	0.000	0.000
29	A	52	GLU	-1	-0.813	-0.871	14.738	14.629	14.629	0.000	0.000	0.000	0.000
30	A	53	ILE	0	-0.010	0.005	12.582	0.564	0.564	0.000	0.000	0.000	0.000
31	A	54	LEU	0	0.000	0.004	10.705	1.237	1.237	0.000	0.000	0.000	0.000
32	A	55	LYS	1	0.961	0.980	9.697	-14.158	-14.158	0.000	0.000	0.000	0.000
33	A	56	ALA	0	-0.032	-0.013	10.611	0.575	0.575	0.000	0.000	0.000	0.000
34	A	57	ALA	0	-0.001	0.004	7.799	0.898	0.898	0.000	0.000	0.000	0.000
35	A	58	ARG	1	0.853	0.930	5.414	-23.252	-23.252	0.000	0.000	0.000	0.000
36	A	59	VAL	0	0.040	0.031	4.788	3.688	3.705	-0.001	-0.007	-0.007	0.000
37	A	60	PRO	0	0.032	0.018	6.808	-2.985	-2.985	0.000	0.000	0.000	0.000
38	A	61	LYS	1	0.896	0.906	9.896	-15.870	-15.870	0.000	0.000	0.000	0.000
39	A	62	GLY	0	0.025	0.010	13.110	-0.507	-0.507	0.000	0.000	0.000	0.000
40	A	63	SER	0	0.024	-0.002	8.979	0.056	0.056	0.000	0.000	0.000	0.000
41	A	64	PHE	0	-0.013	-0.003	10.974	0.467	0.467	0.000	0.000	0.000	0.000
42	A	65	TYR	0	-0.008	-0.016	13.225	-0.311	-0.311	0.000	0.000	0.000	0.000
43	A	66	HIS	0	-0.054	-0.005	12.855	-0.924	-0.924	0.000	0.000	0.000	0.000
44	A	67	TYR	0	-0.034	-0.016	9.251	-0.203	-0.203	0.000	0.000	0.000	0.000
45	A	68	PHE	0	0.024	0.012	13.376	-0.490	-0.490	0.000	0.000	0.000	0.000
46	A	69	ARG	1	0.887	0.934	18.135	-13.282	-13.282	0.000	0.000	0.000	0.000
47	A	70	ASN	0	-0.004	-0.017	20.838	-0.255	-0.255	0.000	0.000	0.000	0.000
48	A	71	LYS	1	0.852	0.908	20.108	-12.024	-12.024	0.000	0.000	0.000	0.000
49	A	72	ALA	0	0.029	0.028	21.153	0.184	0.184	0.000	0.000	0.000	0.000
50	A	73	ASP	-1	-0.766	-0.876	21.237	14.366	14.366	0.000	0.000	0.000	0.000
51	A	74	PHE	0	0.015	0.001	14.561	0.180	0.180	0.000	0.000	0.000	0.000
52	A	75	GLY	0	0.003	-0.005	19.221	0.319	0.319	0.000	0.000	0.000	0.000
53	A	76	LEU	0	0.030	0.015	21.680	-0.086	-0.086	0.000	0.000	0.000	0.000
54	A	77	ALA	0	0.058	0.034	18.207	0.041	0.041	0.000	0.000	0.000	0.000
55	A	78	LEU	0	-0.081	-0.038	16.160	0.574	0.574	0.000	0.000	0.000	0.000
56	A	79	ILE	0	0.006	0.010	19.437	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	80	GLU	-1	-0.894	-0.940	21.035	13.945	13.945	0.000	0.000	0.000	0.000
58	A	81	ALA	0	-0.036	-0.009	17.039	0.142	0.142	0.000	0.000	0.000	0.000
59	A	82	TYR	0	-0.004	-0.019	19.043	0.230	0.230	0.000	0.000	0.000	0.000
60	A	83	ASP	-1	-0.819	-0.908	21.190	11.647	11.647	0.000	0.000	0.000	0.000
61	A	84	THR	0	-0.026	-0.020	19.705	-0.187	-0.187	0.000	0.000	0.000	0.000
62	A	85	TYR	0	-0.085	-0.048	15.063	0.506	0.506	0.000	0.000	0.000	0.000
63	A	86	PHE	0	0.016	0.005	21.267	-0.274	-0.274	0.000	0.000	0.000	0.000
64	A	87	ALA	0	0.045	0.022	24.487	-0.467	-0.467	0.000	0.000	0.000	0.000
65	A	88	ARG	1	0.917	0.961	20.044	-15.280	-15.280	0.000	0.000	0.000	0.000
66	A	89	LEU	0	-0.018	-0.002	24.777	-0.227	-0.227	0.000	0.000	0.000	0.000
67	A	90	LEU	0	0.006	-0.002	26.337	-0.428	-0.428	0.000	0.000	0.000	0.000
68	A	91	ASP	-1	-0.853	-0.908	27.239	11.076	11.076	0.000	0.000	0.000	0.000
69	A	92	GLN	0	-0.064	-0.039	25.366	0.029	0.029	0.000	0.000	0.000	0.000
70	A	93	ALA	0	0.000	0.019	29.513	-0.260	-0.260	0.000	0.000	0.000	0.000
71	A	94	PHE	0	-0.012	-0.028	32.441	-0.284	-0.284	0.000	0.000	0.000	0.000
72	A	95	LEU	0	-0.001	0.005	31.336	-0.283	-0.283	0.000	0.000	0.000	0.000
73	A	96	ASP	-1	-0.812	-0.869	34.163	8.936	8.936	0.000	0.000	0.000	0.000
74	A	97	GLY	0	0.003	-0.008	35.555	-0.239	-0.239	0.000	0.000	0.000	0.000
75	A	98	SER	0	-0.124	-0.075	37.371	-0.277	-0.277	0.000	0.000	0.000	0.000
76	A	99	LEU	0	-0.045	-0.015	36.486	-0.236	-0.236	0.000	0.000	0.000	0.000
77	A	100	ALA	0	0.035	0.020	40.251	0.003	0.003	0.000	0.000	0.000	0.000
78	A	101	PRO	0	0.046	0.021	40.714	0.189	0.189	0.000	0.000	0.000	0.000
79	A	102	LEU	0	0.053	0.013	40.086	0.221	0.221	0.000	0.000	0.000	0.000
80	A	103	ALA	0	-0.086	-0.025	40.452	0.074	0.074	0.000	0.000	0.000	0.000
81	A	104	ARG	1	0.817	0.905	36.366	-8.059	-8.059	0.000	0.000	0.000	0.000
82	A	105	LEU	0	0.005	0.011	35.643	0.294	0.294	0.000	0.000	0.000	0.000
83	A	106	ARG	1	0.865	0.922	36.254	-7.323	-7.323	0.000	0.000	0.000	0.000
84	A	107	LEU	0	0.025	0.019	32.393	0.149	0.149	0.000	0.000	0.000	0.000
85	A	108	PHE	0	0.021	0.002	29.717	0.302	0.302	0.000	0.000	0.000	0.000
86	A	109	THR	0	-0.041	-0.019	31.501	0.167	0.167	0.000	0.000	0.000	0.000
87	A	110	ARG	1	0.884	0.930	32.705	-9.058	-9.058	0.000	0.000	0.000	0.000
88	A	111	MET	0	0.021	0.008	28.098	0.293	0.293	0.000	0.000	0.000	0.000
89	A	112	ALA	0	-0.020	0.002	27.655	0.467	0.467	0.000	0.000	0.000	0.000
90	A	113	GLU	-1	-0.825	-0.911	28.161	9.247	9.247	0.000	0.000	0.000	0.000
91	A	114	GLU	-1	-0.845	-0.927	27.873	10.498	10.498	0.000	0.000	0.000	0.000
92	A	115	GLY	0	-0.047	-0.005	24.522	0.463	0.463	0.000	0.000	0.000	0.000
93	A	116	MET	0	-0.030	-0.011	24.356	0.319	0.319	0.000	0.000	0.000	0.000
94	A	117	ALA	0	0.015	0.014	26.365	0.128	0.128	0.000	0.000	0.000	0.000
95	A	118	ARG	1	0.859	0.918	21.919	-12.781	-12.781	0.000	0.000	0.000	0.000
96	A	119	HIS	0	-0.017	-0.013	18.533	0.326	0.326	0.000	0.000	0.000	0.000
97	A	120	GLY	0	0.002	0.002	23.779	-0.128	-0.128	0.000	0.000	0.000	0.000
98	A	121	PHE	0	0.017	-0.006	27.350	-0.243	-0.243	0.000	0.000	0.000	0.000
99	A	122	ARG	1	0.853	0.924	21.432	-12.799	-12.799	0.000	0.000	0.000	0.000
100	A	123	ARG	1	0.736	0.850	17.302	-14.978	-14.978	0.000	0.000	0.000	0.000
101	A	124	GLY	0	0.053	0.024	24.710	-0.282	-0.282	0.000	0.000	0.000	0.000
102	A	125	CYS	0	-0.083	-0.026	24.918	0.689	0.689	0.000	0.000	0.000	0.000
103	A	126	LEU	0	-0.009	0.002	21.217	-0.131	-0.131	0.000	0.000	0.000	0.000
104	A	127	VAL	0	0.030	0.008	24.803	-0.123	-0.123	0.000	0.000	0.000	0.000
105	A	128	GLY	0	0.096	0.050	27.800	-0.303	-0.303	0.000	0.000	0.000	0.000
106	A	129	ASN	0	-0.122	-0.067	25.064	-0.603	-0.603	0.000	0.000	0.000	0.000
107	A	130	LEU	0	-0.014	-0.019	24.157	-0.157	-0.157	0.000	0.000	0.000	0.000
108	A	131	GLY	0	0.027	0.013	28.417	-0.215	-0.215	0.000	0.000	0.000	0.000
109	A	132	GLN	0	-0.006	0.003	31.843	-0.287	-0.287	0.000	0.000	0.000	0.000
110	A	133	GLU	-1	-0.741	-0.837	27.171	10.860	10.860	0.000	0.000	0.000	0.000
111	A	134	MET	0	-0.009	0.020	31.861	0.171	0.171	0.000	0.000	0.000	0.000
112	A	135	GLY	0	-0.023	-0.024	33.094	-0.264	-0.264	0.000	0.000	0.000	0.000
113	A	136	ALA	0	-0.055	-0.022	31.361	-0.156	-0.156	0.000	0.000	0.000	0.000
114	A	137	LEU	0	-0.052	-0.017	26.949	0.317	0.317	0.000	0.000	0.000	0.000
115	A	138	PRO	0	0.010	-0.009	27.602	-0.276	-0.276	0.000	0.000	0.000	0.000
116	A	139	ASP	-1	-0.767	-0.861	30.697	8.867	8.867	0.000	0.000	0.000	0.000
117	A	140	ASP	-1	-0.911	-0.939	29.060	10.393	10.393	0.000	0.000	0.000	0.000
118	A	141	PHE	0	-0.033	-0.033	24.343	0.225	0.225	0.000	0.000	0.000	0.000
119	A	142	ARG	1	0.807	0.871	29.589	-8.669	-8.669	0.000	0.000	0.000	0.000
120	A	143	ALA	0	0.019	0.008	32.557	-0.120	-0.120	0.000	0.000	0.000	0.000
121	A	144	ALA	0	-0.006	0.002	27.556	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	145	LEU	0	-0.014	-0.022	27.515	0.145	0.145	0.000	0.000	0.000	0.000
123	A	146	ILE	0	0.025	0.020	30.289	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	147	GLY	0	0.058	0.035	32.413	-0.101	-0.101	0.000	0.000	0.000	0.000
125	A	148	VAL	0	-0.025	0.002	27.084	0.015	0.015	0.000	0.000	0.000	0.000
126	A	149	LEU	0	0.016	0.008	30.273	-0.070	-0.070	0.000	0.000	0.000	0.000
127	A	150	GLU	-1	-0.823	-0.901	32.887	8.498	8.498	0.000	0.000	0.000	0.000
128	A	151	THR	0	-0.053	-0.033	30.849	-0.250	-0.250	0.000	0.000	0.000	0.000
129	A	152	TRP	0	-0.027	-0.036	26.860	-0.060	-0.060	0.000	0.000	0.000	0.000
130	A	153	GLN	0	-0.037	-0.005	33.087	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	154	ARG	1	0.885	0.926	34.079	-9.181	-9.181	0.000	0.000	0.000	0.000
132	A	155	ARG	1	0.832	0.894	29.432	-10.536	-10.536	0.000	0.000	0.000	0.000
133	A	156	THR	0	-0.004	-0.009	35.827	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	157	ALA	0	0.037	0.027	37.875	-0.182	-0.182	0.000	0.000	0.000	0.000
135	A	158	GLN	0	-0.110	-0.052	37.820	-0.088	-0.088	0.000	0.000	0.000	0.000
136	A	159	LEU	0	0.005	0.019	37.164	-0.174	-0.174	0.000	0.000	0.000	0.000
137	A	160	PHE	0	0.007	-0.018	40.486	-0.158	-0.158	0.000	0.000	0.000	0.000
138	A	161	ARG	1	0.862	0.899	42.361	-7.507	-7.507	0.000	0.000	0.000	0.000
139	A	162	GLU	-1	-0.824	-0.889	40.395	7.887	7.887	0.000	0.000	0.000	0.000
140	A	163	ALA	0	0.030	0.002	44.379	-0.124	-0.124	0.000	0.000	0.000	0.000
141	A	164	GLN	0	-0.073	-0.052	45.975	-0.061	-0.061	0.000	0.000	0.000	0.000
142	A	165	ALA	0	-0.060	-0.022	47.524	-0.150	-0.150	0.000	0.000	0.000	0.000
143	A	166	CYS	0	-0.112	-0.050	46.911	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	167	GLY	0	0.028	0.022	49.741	-0.088	-0.088	0.000	0.000	0.000	0.000
145	A	168	GLU	-1	-0.827	-0.929	44.736	7.184	7.184	0.000	0.000	0.000	0.000
146	A	169	LEU	0	-0.028	-0.013	45.737	0.034	0.034	0.000	0.000	0.000	0.000
147	A	170	SER	0	0.044	0.025	49.492	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	171	ALA	0	-0.009	-0.019	51.666	0.099	0.099	0.000	0.000	0.000	0.000
149	A	172	ASP	-1	-0.959	-0.972	53.675	5.739	5.739	0.000	0.000	0.000	0.000
150	A	173	HIS	0	-0.012	0.002	48.858	0.050	0.050	0.000	0.000	0.000	0.000
151	A	174	ASP	-1	-0.809	-0.894	47.438	6.756	6.756	0.000	0.000	0.000	0.000
152	A	175	PRO	0	-0.001	-0.011	44.675	0.113	0.113	0.000	0.000	0.000	0.000
153	A	176	ASP	-1	-0.775	-0.878	42.913	7.609	7.609	0.000	0.000	0.000	0.000
154	A	177	ALA	0	0.016	0.011	42.968	0.165	0.165	0.000	0.000	0.000	0.000
155	A	178	LEU	0	-0.027	-0.001	44.078	0.095	0.095	0.000	0.000	0.000	0.000
156	A	179	ALA	0	-0.002	-0.012	39.456	0.149	0.149	0.000	0.000	0.000	0.000
157	A	180	GLU	-1	-0.908	-0.952	39.408	7.833	7.833	0.000	0.000	0.000	0.000
158	A	181	ALA	0	-0.005	-0.004	40.222	0.121	0.121	0.000	0.000	0.000	0.000
159	A	182	PHE	0	-0.036	-0.022	35.427	0.059	0.059	0.000	0.000	0.000	0.000
160	A	183	TRP	0	-0.005	-0.026	31.148	0.260	0.260	0.000	0.000	0.000	0.000
161	A	184	ILE	0	-0.006	0.007	36.204	0.181	0.181	0.000	0.000	0.000	0.000
162	A	185	GLY	0	-0.013	-0.006	38.229	0.025	0.025	0.000	0.000	0.000	0.000
163	A	186	TRP	0	-0.012	-0.002	31.752	-0.024	-0.024	0.000	0.000	0.000	0.000
164	A	187	GLU	-1	-0.764	-0.891	30.876	10.351	10.351	0.000	0.000	0.000	0.000
165	A	188	GLY	0	0.012	0.015	33.790	0.111	0.111	0.000	0.000	0.000	0.000
166	A	189	ALA	0	-0.025	-0.017	36.039	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	190	ILE	0	0.043	0.004	29.477	0.131	0.131	0.000	0.000	0.000	0.000
168	A	191	LEU	0	-0.049	-0.011	31.783	0.160	0.160	0.000	0.000	0.000	0.000
169	A	192	ARG	1	0.835	0.887	33.128	-7.727	-7.727	0.000	0.000	0.000	0.000
170	A	193	ALA	0	0.017	0.005	32.497	-0.046	-0.046	0.000	0.000	0.000	0.000
171	A	194	LYS	1	0.822	0.921	26.330	-10.998	-10.998	0.000	0.000	0.000	0.000
172	A	195	LEU	0	-0.069	-0.032	30.972	0.029	0.029	0.000	0.000	0.000	0.000
173	A	196	GLU	-1	-0.799	-0.879	33.922	7.747	7.747	0.000	0.000	0.000	0.000
174	A	197	LEU	0	-0.049	-0.016	29.269	-0.040	-0.040	0.000	0.000	0.000	0.000
175	A	198	ARG	1	0.786	0.889	32.348	-7.812	-7.812	0.000	0.000	0.000	0.000
176	A	199	PRO	0	0.059	0.030	33.627	0.034	0.034	0.000	0.000	0.000	0.000
177	A	200	ASP	-1	-0.816	-0.905	34.797	7.914	7.914	0.000	0.000	0.000	0.000
178	A	201	PRO	0	-0.020	-0.016	36.289	-0.215	-0.215	0.000	0.000	0.000	0.000
179	A	202	LEU	0	0.039	0.027	32.093	-0.115	-0.115	0.000	0.000	0.000	0.000
180	A	203	HIS	0	-0.083	-0.034	36.281	-0.433	-0.433	0.000	0.000	0.000	0.000
181	A	204	SER	0	-0.060	-0.028	39.525	-0.227	-0.227	0.000	0.000	0.000	0.000
182	A	205	PHE	0	0.030	0.034	38.422	-0.182	-0.182	0.000	0.000	0.000	0.000
183	A	206	THR	0	0.006	-0.016	37.712	-0.195	-0.195	0.000	0.000	0.000	0.000
184	A	207	ARG	1	0.912	0.960	40.865	-7.412	-7.412	0.000	0.000	0.000	0.000
185	A	208	THR	0	-0.051	-0.030	44.087	-0.235	-0.235	0.000	0.000	0.000	0.000
186	A	209	PHE	0	-0.008	-0.010	42.493	-0.131	-0.131	0.000	0.000	0.000	0.000
187	A	210	GLY	0	0.018	0.004	44.434	-0.052	-0.052	0.000	0.000	0.000	0.000
188	A	211	ARG	1	0.882	0.934	45.629	-6.268	-6.268	0.000	0.000	0.000	0.000
189	A	212	HIS	0	0.014	0.021	45.467	-0.239	-0.239	0.000	0.000	0.000	0.000
190	A	213	PHE	0	-0.014	-0.007	42.763	0.000	0.000	0.000	0.000	0.000	0.000
191	A	214	VAL	0	-0.022	0.005	48.733	-0.142	-0.142	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:ASP)