FMO DATABASE

FMODB ID: N29QQ

Calculation Name: 5L0W-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5L0W

Chain ID: B

ChEMBL ID:

UniProt ID: G0SH41

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	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	209
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2087738.018643
FMO2-HF: Nuclear repulsion	2006087.796508
FMO2-HF: Total energy	-81650.222135
FMO2-MP2: Total energy	-81889.331215

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:5:ASP)

Summations of interaction energy for fragment #1(B:5: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.
-49.776	-41.526	1.579	-4.739	-5.088	0.016

Interaction energy analysis for fragmet #1(B:5:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.863 / q_NPA : -0.926

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	7	PHE	0	-0.051	-0.026	2.456	-20.426	-12.791	1.552	-4.390	-4.796	0.018
4	B	8	THR	0	0.009	0.004	3.342	-0.651	-0.123	0.028	-0.346	-0.209	-0.002
5	B	9	PHE	0	0.006	0.000	4.627	-1.323	-1.236	-0.001	-0.003	-0.083	0.000
6	B	10	ILE	0	0.015	0.004	6.099	-2.623	-2.623	0.000	0.000	0.000	0.000
7	B	11	PRO	0	-0.012	0.006	9.854	0.276	0.276	0.000	0.000	0.000	0.000
8	B	12	LEU	0	0.018	0.007	12.060	-1.242	-1.242	0.000	0.000	0.000	0.000
9	B	13	HIS	0	-0.046	-0.032	14.686	-0.443	-0.443	0.000	0.000	0.000	0.000
10	B	14	ILE	0	0.012	0.011	18.023	-0.027	-0.027	0.000	0.000	0.000	0.000
11	B	15	ASP	-1	-0.841	-0.918	20.011	11.207	11.207	0.000	0.000	0.000	0.000
12	B	16	PRO	0	0.033	0.012	23.814	-0.071	-0.071	0.000	0.000	0.000	0.000
13	B	17	LYS	1	0.928	0.964	25.174	-11.050	-11.050	0.000	0.000	0.000	0.000
14	B	18	SER	0	-0.040	-0.033	26.473	-0.093	-0.093	0.000	0.000	0.000	0.000
15	B	19	LYS	1	0.813	0.917	23.512	-11.302	-11.302	0.000	0.000	0.000	0.000
16	B	20	ALA	0	0.014	0.028	22.425	0.473	0.473	0.000	0.000	0.000	0.000
17	B	21	ILE	0	0.017	-0.009	16.682	0.238	0.238	0.000	0.000	0.000	0.000
18	B	22	SER	0	-0.008	-0.009	19.352	-0.640	-0.640	0.000	0.000	0.000	0.000
19	B	23	ALA	0	0.041	0.020	17.082	0.973	0.973	0.000	0.000	0.000	0.000
20	B	24	ALA	0	-0.003	0.012	15.420	-0.636	-0.636	0.000	0.000	0.000	0.000
21	B	25	PRO	0	0.002	-0.013	17.414	-0.249	-0.249	0.000	0.000	0.000	0.000
22	B	26	ASN	0	-0.034	-0.006	18.475	0.465	0.465	0.000	0.000	0.000	0.000
23	B	27	ALA	0	0.030	0.024	13.759	0.339	0.339	0.000	0.000	0.000	0.000
24	B	28	LEU	0	0.035	0.005	12.490	0.929	0.929	0.000	0.000	0.000	0.000
25	B	29	GLY	0	0.006	0.020	14.463	0.108	0.108	0.000	0.000	0.000	0.000
26	B	30	THR	0	-0.038	-0.012	17.372	-0.822	-0.822	0.000	0.000	0.000	0.000
27	B	31	PRO	0	0.039	0.017	19.495	0.279	0.279	0.000	0.000	0.000	0.000
28	B	32	SER	0	0.006	-0.002	21.414	0.057	0.057	0.000	0.000	0.000	0.000
29	B	33	ALA	0	0.067	0.021	16.220	0.016	0.016	0.000	0.000	0.000	0.000
30	B	34	ASN	0	0.024	-0.007	17.607	1.037	1.037	0.000	0.000	0.000	0.000
31	B	35	LYS	1	0.979	1.001	19.016	-11.263	-11.263	0.000	0.000	0.000	0.000
32	B	36	ALA	0	-0.003	-0.003	18.932	-0.170	-0.170	0.000	0.000	0.000	0.000
33	B	37	LEU	0	0.043	0.024	14.540	0.116	0.116	0.000	0.000	0.000	0.000
34	B	38	GLU	-1	-0.916	-0.961	17.853	12.951	12.951	0.000	0.000	0.000	0.000
35	B	39	THR	0	-0.094	-0.059	20.959	-0.423	-0.423	0.000	0.000	0.000	0.000
36	B	40	GLU	-1	-0.922	-0.953	17.244	15.181	15.181	0.000	0.000	0.000	0.000
37	B	41	LEU	0	0.039	0.013	16.227	0.061	0.061	0.000	0.000	0.000	0.000
38	B	42	ALA	0	-0.052	-0.020	19.891	-0.312	-0.312	0.000	0.000	0.000	0.000
39	B	43	ALA	0	0.007	-0.002	22.387	-0.398	-0.398	0.000	0.000	0.000	0.000
40	B	44	LEU	0	0.037	0.029	17.058	-0.266	-0.266	0.000	0.000	0.000	0.000
41	B	45	ASN	0	0.021	0.010	21.185	-0.122	-0.122	0.000	0.000	0.000	0.000
42	B	46	ALA	0	-0.071	-0.040	23.437	-0.443	-0.443	0.000	0.000	0.000	0.000
43	B	47	LEU	0	0.041	0.027	21.654	-0.476	-0.476	0.000	0.000	0.000	0.000
44	B	48	HIS	0	0.028	0.019	21.833	0.040	0.040	0.000	0.000	0.000	0.000
45	B	49	ARG	1	0.943	0.959	24.441	-11.454	-11.454	0.000	0.000	0.000	0.000
46	B	50	ALA	0	0.001	0.019	27.836	-0.372	-0.372	0.000	0.000	0.000	0.000
47	B	51	LEU	0	0.011	-0.004	23.636	-0.318	-0.318	0.000	0.000	0.000	0.000
48	B	52	HIS	0	-0.046	-0.020	27.634	-0.111	-0.111	0.000	0.000	0.000	0.000
49	B	53	THR	0	-0.055	-0.050	29.117	-0.368	-0.368	0.000	0.000	0.000	0.000
50	B	54	GLN	0	-0.033	-0.020	31.554	-0.376	-0.376	0.000	0.000	0.000	0.000
51	B	55	ILE	0	-0.034	0.007	28.795	-0.111	-0.111	0.000	0.000	0.000	0.000
52	B	56	GLU	-1	-0.900	-0.939	32.271	8.317	8.317	0.000	0.000	0.000	0.000
53	B	57	GLY	0	-0.025	-0.007	33.877	-0.155	-0.155	0.000	0.000	0.000	0.000
54	B	58	PRO	0	0.017	0.002	32.848	0.142	0.142	0.000	0.000	0.000	0.000
55	B	59	ILE	0	0.000	-0.008	27.192	0.278	0.278	0.000	0.000	0.000	0.000
56	B	60	PRO	0	0.008	0.015	25.159	-0.127	-0.127	0.000	0.000	0.000	0.000
57	B	61	VAL	0	-0.020	-0.019	23.195	0.527	0.527	0.000	0.000	0.000	0.000
58	B	62	PRO	0	0.010	-0.001	25.338	-0.397	-0.397	0.000	0.000	0.000	0.000
59	B	63	PRO	0	-0.004	0.017	27.984	0.212	0.212	0.000	0.000	0.000	0.000
60	B	64	PRO	0	0.008	-0.001	30.062	0.075	0.075	0.000	0.000	0.000	0.000
61	B	65	PRO	0	0.044	0.008	29.942	-0.310	-0.310	0.000	0.000	0.000	0.000
62	B	66	VAL	0	-0.020	-0.013	32.973	-0.265	-0.265	0.000	0.000	0.000	0.000
63	B	67	PRO	0	-0.043	-0.003	34.575	-0.288	-0.288	0.000	0.000	0.000	0.000
64	B	68	VAL	0	0.042	0.021	36.921	0.120	0.120	0.000	0.000	0.000	0.000
65	B	69	ASN	0	-0.001	-0.013	38.464	-0.461	-0.461	0.000	0.000	0.000	0.000
66	B	70	PRO	0	0.031	0.015	40.459	0.007	0.007	0.000	0.000	0.000	0.000
67	B	71	LYS	1	0.988	0.996	43.192	-7.470	-7.470	0.000	0.000	0.000	0.000
68	B	72	ARG	1	0.899	0.941	38.113	-8.356	-8.356	0.000	0.000	0.000	0.000
69	B	73	SER	0	0.067	0.008	43.423	-0.051	-0.051	0.000	0.000	0.000	0.000
70	B	74	ALA	0	-0.001	0.019	45.013	-0.165	-0.165	0.000	0.000	0.000	0.000
71	B	75	ASN	0	-0.006	-0.011	46.533	-0.287	-0.287	0.000	0.000	0.000	0.000
72	B	76	ILE	0	0.046	0.035	43.141	-0.153	-0.153	0.000	0.000	0.000	0.000
73	B	77	ASN	0	-0.009	-0.012	47.771	-0.243	-0.243	0.000	0.000	0.000	0.000
74	B	78	LYS	1	0.914	0.961	50.651	-6.392	-6.392	0.000	0.000	0.000	0.000
75	B	79	LEU	0	0.018	0.000	49.259	-0.128	-0.128	0.000	0.000	0.000	0.000
76	B	80	ARG	1	0.887	0.952	50.564	-6.223	-6.223	0.000	0.000	0.000	0.000
77	B	81	GLU	-1	-0.767	-0.859	52.687	5.413	5.413	0.000	0.000	0.000	0.000
78	B	82	SER	0	0.002	0.015	55.223	-0.121	-0.121	0.000	0.000	0.000	0.000
79	B	83	GLY	0	0.007	-0.004	55.267	-0.103	-0.103	0.000	0.000	0.000	0.000
80	B	84	ASN	0	-0.013	-0.011	56.092	-0.037	-0.037	0.000	0.000	0.000	0.000
81	B	85	ALA	0	-0.043	-0.018	58.499	-0.111	-0.111	0.000	0.000	0.000	0.000
82	B	86	GLU	-1	-0.822	-0.900	59.232	5.073	5.073	0.000	0.000	0.000	0.000
83	B	87	TYR	0	0.001	0.006	59.384	-0.024	-0.024	0.000	0.000	0.000	0.000
84	B	88	ARG	1	0.821	0.876	60.212	-5.365	-5.365	0.000	0.000	0.000	0.000
85	B	89	LYS	1	0.796	0.887	63.970	-5.121	-5.121	0.000	0.000	0.000	0.000
86	B	90	GLN	0	-0.037	-0.014	64.969	-0.076	-0.076	0.000	0.000	0.000	0.000
87	B	91	ARG	1	0.869	0.933	60.739	-5.211	-5.211	0.000	0.000	0.000	0.000
88	B	92	TYR	0	0.058	-0.001	60.177	0.089	0.089	0.000	0.000	0.000	0.000
89	B	93	GLY	0	0.037	0.014	58.242	0.100	0.100	0.000	0.000	0.000	0.000
90	B	94	ASP	-1	-0.774	-0.867	56.993	5.439	5.439	0.000	0.000	0.000	0.000
91	B	95	ALA	0	0.042	0.032	56.465	0.107	0.107	0.000	0.000	0.000	0.000
92	B	96	ILE	0	0.022	0.025	53.363	0.135	0.135	0.000	0.000	0.000	0.000
93	B	97	LYS	1	0.884	0.949	52.614	-5.428	-5.428	0.000	0.000	0.000	0.000
94	B	98	LEU	0	-0.021	-0.005	51.587	0.151	0.151	0.000	0.000	0.000	0.000
95	B	99	TYR	0	0.008	-0.026	50.979	0.123	0.123	0.000	0.000	0.000	0.000
96	B	100	THR	0	-0.010	-0.009	47.674	0.174	0.174	0.000	0.000	0.000	0.000
97	B	101	LEU	0	-0.007	0.009	46.957	0.168	0.168	0.000	0.000	0.000	0.000
98	B	102	GLY	0	-0.003	0.002	46.311	0.161	0.161	0.000	0.000	0.000	0.000
99	B	103	LEU	0	0.009	-0.004	44.708	0.166	0.166	0.000	0.000	0.000	0.000
100	B	104	GLN	0	0.007	0.004	42.540	0.145	0.145	0.000	0.000	0.000	0.000
101	B	105	MET	0	-0.035	-0.004	41.401	0.191	0.191	0.000	0.000	0.000	0.000
102	B	106	ALA	0	0.010	0.006	41.692	0.135	0.135	0.000	0.000	0.000	0.000
103	B	107	LEU	0	-0.022	-0.012	38.653	0.199	0.199	0.000	0.000	0.000	0.000
104	B	108	THR	0	-0.042	-0.024	36.822	0.191	0.191	0.000	0.000	0.000	0.000
105	B	109	ARG	1	0.717	0.832	36.192	-8.082	-8.082	0.000	0.000	0.000	0.000
106	B	110	PRO	0	0.032	0.019	32.336	0.125	0.125	0.000	0.000	0.000	0.000
107	B	111	ALA	0	0.033	0.010	29.227	-0.072	-0.072	0.000	0.000	0.000	0.000
108	B	112	TRP	0	0.006	0.009	27.774	0.251	0.251	0.000	0.000	0.000	0.000
109	B	113	GLU	-1	-0.873	-0.932	29.855	8.707	8.707	0.000	0.000	0.000	0.000
110	B	114	PRO	0	-0.008	-0.007	33.467	0.058	0.058	0.000	0.000	0.000	0.000
111	B	115	ALA	0	0.075	0.030	33.369	-0.242	-0.242	0.000	0.000	0.000	0.000
112	B	116	GLY	0	-0.007	-0.007	35.354	-0.204	-0.204	0.000	0.000	0.000	0.000
113	B	117	LEU	0	0.012	0.016	38.281	-0.222	-0.222	0.000	0.000	0.000	0.000
114	B	118	VAL	0	0.024	0.015	36.878	-0.229	-0.229	0.000	0.000	0.000	0.000
115	B	119	ARG	1	0.853	0.917	36.585	-8.509	-8.509	0.000	0.000	0.000	0.000
116	B	120	ASP	-1	-0.795	-0.881	41.002	6.960	6.960	0.000	0.000	0.000	0.000
117	B	121	GLU	-1	-0.794	-0.866	42.497	7.314	7.314	0.000	0.000	0.000	0.000
118	B	122	ILE	0	0.005	-0.011	40.410	-0.199	-0.199	0.000	0.000	0.000	0.000
119	B	123	HIS	0	0.003	0.013	44.496	-0.237	-0.237	0.000	0.000	0.000	0.000
120	B	124	GLN	0	0.030	0.030	46.323	-0.300	-0.300	0.000	0.000	0.000	0.000
121	B	125	LEU	0	-0.008	-0.005	46.175	-0.184	-0.184	0.000	0.000	0.000	0.000
122	B	126	TYR	0	0.030	0.017	42.655	-0.142	-0.142	0.000	0.000	0.000	0.000
123	B	127	SER	0	0.020	0.016	48.749	-0.178	-0.178	0.000	0.000	0.000	0.000
124	B	128	ASN	0	-0.111	-0.062	51.724	-0.232	-0.232	0.000	0.000	0.000	0.000
125	B	129	ARG	1	0.805	0.851	47.719	-6.640	-6.640	0.000	0.000	0.000	0.000
126	B	130	ALA	0	0.061	0.035	52.029	-0.094	-0.094	0.000	0.000	0.000	0.000
127	B	131	GLN	0	0.004	0.004	53.747	-0.122	-0.122	0.000	0.000	0.000	0.000
128	B	132	ALA	0	-0.005	-0.020	56.231	-0.112	-0.112	0.000	0.000	0.000	0.000
129	B	133	TYR	0	-0.010	-0.007	52.535	-0.059	-0.059	0.000	0.000	0.000	0.000
130	B	134	MET	0	-0.026	-0.006	56.441	-0.094	-0.094	0.000	0.000	0.000	0.000
131	B	135	GLN	0	-0.058	-0.004	59.278	-0.163	-0.163	0.000	0.000	0.000	0.000
132	B	136	LEU	0	-0.043	-0.021	59.029	-0.100	-0.100	0.000	0.000	0.000	0.000
133	B	137	GLY	0	0.009	0.017	61.602	-0.030	-0.030	0.000	0.000	0.000	0.000
134	B	138	GLN	0	-0.076	-0.036	56.159	-0.047	-0.047	0.000	0.000	0.000	0.000
135	B	139	TRP	0	0.069	0.006	56.634	0.135	0.135	0.000	0.000	0.000	0.000
136	B	140	PRO	0	0.022	0.006	53.265	0.085	0.085	0.000	0.000	0.000	0.000
137	B	141	GLU	-1	-0.799	-0.904	51.250	5.933	5.933	0.000	0.000	0.000	0.000
138	B	142	ALA	0	0.002	0.014	51.321	0.117	0.117	0.000	0.000	0.000	0.000
139	B	143	ALA	0	0.011	-0.006	52.494	0.073	0.073	0.000	0.000	0.000	0.000
140	B	144	ALA	0	0.029	0.020	47.675	0.117	0.117	0.000	0.000	0.000	0.000
141	B	145	ASP	-1	-0.756	-0.837	47.716	6.643	6.643	0.000	0.000	0.000	0.000
142	B	146	ALA	0	-0.025	-0.023	48.448	0.102	0.102	0.000	0.000	0.000	0.000
143	B	147	GLU	-1	-0.843	-0.912	45.467	6.847	6.847	0.000	0.000	0.000	0.000
144	B	148	CYS	0	-0.054	-0.025	44.299	0.193	0.193	0.000	0.000	0.000	0.000
145	B	149	SER	0	-0.064	-0.049	44.445	0.119	0.119	0.000	0.000	0.000	0.000
146	B	150	VAL	0	0.003	0.002	46.123	0.097	0.097	0.000	0.000	0.000	0.000
147	B	151	GLU	-1	-0.845	-0.891	39.839	8.000	8.000	0.000	0.000	0.000	0.000
148	B	152	ALA	0	-0.063	-0.008	41.415	0.226	0.226	0.000	0.000	0.000	0.000
149	B	153	LYS	1	0.838	0.895	42.082	-6.868	-6.868	0.000	0.000	0.000	0.000
150	B	154	ARG	1	0.921	0.942	40.437	-7.788	-7.788	0.000	0.000	0.000	0.000
151	B	155	GLN	0	0.047	0.022	45.315	-0.209	-0.209	0.000	0.000	0.000	0.000
152	B	156	GLY	0	0.030	0.016	47.832	0.062	0.062	0.000	0.000	0.000	0.000
153	B	157	ASN	0	-0.058	-0.047	47.975	-0.172	-0.172	0.000	0.000	0.000	0.000
154	B	158	ALA	0	0.098	0.052	51.061	0.022	0.022	0.000	0.000	0.000	0.000
155	B	159	LYS	1	0.832	0.902	54.113	-5.433	-5.433	0.000	0.000	0.000	0.000
156	B	160	ALA	0	-0.014	0.005	50.639	-0.069	-0.069	0.000	0.000	0.000	0.000
157	B	161	TRP	0	0.049	0.025	47.882	-0.027	-0.027	0.000	0.000	0.000	0.000
158	B	162	TYR	0	0.067	0.032	53.181	-0.038	-0.038	0.000	0.000	0.000	0.000
159	B	163	ARG	1	0.865	0.921	54.507	-5.829	-5.829	0.000	0.000	0.000	0.000
160	B	164	ARG	1	0.843	0.925	48.139	-6.567	-6.567	0.000	0.000	0.000	0.000
161	B	165	GLY	0	0.048	0.026	54.141	-0.025	-0.025	0.000	0.000	0.000	0.000
162	B	166	LYS	1	0.870	0.912	56.546	-5.107	-5.107	0.000	0.000	0.000	0.000
163	B	167	CYS	0	-0.049	-0.021	55.515	-0.064	-0.064	0.000	0.000	0.000	0.000
164	B	168	LEU	0	-0.015	-0.004	52.665	-0.039	-0.039	0.000	0.000	0.000	0.000
165	B	169	MET	0	0.026	0.024	56.871	-0.085	-0.085	0.000	0.000	0.000	0.000
166	B	170	GLU	-1	-0.850	-0.901	60.397	4.889	4.889	0.000	0.000	0.000	0.000
167	B	171	MET	0	-0.094	-0.021	54.622	-0.025	-0.025	0.000	0.000	0.000	0.000
168	B	172	ARG	1	0.862	0.924	59.315	-4.909	-4.909	0.000	0.000	0.000	0.000
169	B	173	ARG	1	0.818	0.878	50.778	-6.014	-6.014	0.000	0.000	0.000	0.000
170	B	174	LEU	0	0.064	0.013	57.525	0.074	0.074	0.000	0.000	0.000	0.000
171	B	175	GLN	0	0.008	-0.003	56.706	-0.082	-0.082	0.000	0.000	0.000	0.000
172	B	176	GLU	-1	-0.765	-0.843	51.762	6.096	6.096	0.000	0.000	0.000	0.000
173	B	177	ALA	0	-0.008	-0.004	54.251	0.088	0.088	0.000	0.000	0.000	0.000
174	B	178	ARG	1	0.904	0.949	56.614	-5.344	-5.344	0.000	0.000	0.000	0.000
175	B	179	GLU	-1	-0.906	-0.958	52.848	5.968	5.968	0.000	0.000	0.000	0.000
176	B	180	TRP	0	-0.066	-0.038	47.951	0.139	0.139	0.000	0.000	0.000	0.000
177	B	181	VAL	0	0.005	-0.016	53.060	0.074	0.074	0.000	0.000	0.000	0.000
178	B	182	ALA	0	-0.039	-0.006	55.444	0.001	0.001	0.000	0.000	0.000	0.000
179	B	183	ARG	1	0.983	0.993	47.184	-6.597	-6.597	0.000	0.000	0.000	0.000
180	B	184	GLY	0	-0.036	-0.036	51.297	0.101	0.101	0.000	0.000	0.000	0.000
181	B	185	LEU	0	-0.056	-0.030	52.525	-0.011	-0.011	0.000	0.000	0.000	0.000
182	B	186	GLU	-1	-0.957	-0.955	50.357	6.302	6.302	0.000	0.000	0.000	0.000
183	B	187	PHE	0	-0.073	-0.044	45.174	0.126	0.126	0.000	0.000	0.000	0.000
184	B	188	GLU	-1	-0.877	-0.926	50.191	5.816	5.816	0.000	0.000	0.000	0.000
185	B	189	GLY	0	-0.081	-0.052	52.126	0.101	0.101	0.000	0.000	0.000	0.000
186	B	190	GLU	-1	-0.857	-0.926	54.112	5.188	5.188	0.000	0.000	0.000	0.000
187	B	191	GLU	-1	-0.855	-0.918	57.549	5.477	5.477	0.000	0.000	0.000	0.000
188	B	192	LYS	1	0.893	0.915	59.318	-5.067	-5.067	0.000	0.000	0.000	0.000
189	B	193	GLU	-1	-0.814	-0.890	60.431	5.255	5.255	0.000	0.000	0.000	0.000
190	B	194	LEU	0	0.024	0.003	55.201	-0.032	-0.032	0.000	0.000	0.000	0.000
191	B	195	ALA	0	0.024	0.023	59.794	-0.013	-0.013	0.000	0.000	0.000	0.000
192	B	196	GLU	-1	-0.922	-0.953	62.393	4.701	4.701	0.000	0.000	0.000	0.000
193	B	197	LEU	0	-0.035	-0.016	59.035	-0.041	-0.041	0.000	0.000	0.000	0.000
194	B	198	LEU	0	-0.002	0.000	59.413	-0.011	-0.011	0.000	0.000	0.000	0.000
195	B	199	LYS	1	0.915	0.963	62.145	-4.755	-4.755	0.000	0.000	0.000	0.000
196	B	200	GLU	-1	-0.871	-0.906	65.258	4.815	4.815	0.000	0.000	0.000	0.000
197	B	201	ILE	0	-0.041	-0.021	59.569	-0.035	-0.035	0.000	0.000	0.000	0.000
198	B	202	ASP	-1	-0.797	-0.915	63.223	5.051	5.051	0.000	0.000	0.000	0.000
199	B	203	SER	0	-0.044	-0.029	64.753	-0.077	-0.077	0.000	0.000	0.000	0.000
200	B	204	LYS	1	0.807	0.874	65.622	-4.905	-4.905	0.000	0.000	0.000	0.000
201	B	205	LEU	0	-0.012	-0.004	61.216	-0.019	-0.019	0.000	0.000	0.000	0.000
202	B	206	ALA	0	-0.022	-0.003	65.867	-0.024	-0.024	0.000	0.000	0.000	0.000
203	B	207	ALA	0	0.002	-0.011	68.806	-0.052	-0.052	0.000	0.000	0.000	0.000
204	B	208	GLU	-1	-0.871	-0.922	65.200	4.863	4.863	0.000	0.000	0.000	0.000
205	B	209	LYS	1	0.767	0.861	65.155	-4.881	-4.881	0.000	0.000	0.000	0.000
206	B	210	ALA	0	0.039	0.034	69.315	-0.012	-0.012	0.000	0.000	0.000	0.000
207	B	211	SER	0	-0.036	-0.018	72.371	-0.084	-0.084	0.000	0.000	0.000	0.000
208	B	212	ARG	1	0.757	0.871	65.754	-4.724	-4.724	0.000	0.000	0.000	0.000
209	B	213	ASP	-1	-0.823	-0.876	70.756	4.505	4.505	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:ASP)