FMO DATABASE

FMODB ID: 16NRZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1994993.875372
FMO2-HF: Nuclear repulsion	1918297.36321
FMO2-HF: Total energy	-76696.512163
FMO2-MP2: Total energy	-76922.814522

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.
75.989	87.948	2.879	-6.73	-8.109	0.033

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 : -0.915 / q_NPA : -0.963

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	-0.011	-0.012	3.696	6.418	8.670	0.011	-1.096	-1.167	0.005
4	A	17	GLN	0	-0.076	-0.046	6.104	-1.402	-1.402	0.000	0.000	0.000	0.000
5	A	18	VAL	0	-0.003	-0.002	9.245	-0.520	-0.520	0.000	0.000	0.000	0.000
6	A	19	ILE	0	-0.065	-0.030	11.203	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	20	HIS	0	0.020	0.013	14.408	-0.552	-0.552	0.000	0.000	0.000	0.000
8	A	21	PRO	0	0.038	-0.018	18.079	0.195	0.195	0.000	0.000	0.000	0.000
9	A	22	ASP	-1	-0.895	-0.938	20.780	12.903	12.903	0.000	0.000	0.000	0.000
10	A	23	ASP	-1	-0.982	-0.994	17.173	16.524	16.524	0.000	0.000	0.000	0.000
11	A	24	PHE	0	-0.046	-0.026	16.734	0.843	0.843	0.000	0.000	0.000	0.000
12	A	25	ASP	-1	-0.836	-0.923	18.486	14.414	14.414	0.000	0.000	0.000	0.000
13	A	26	LYS	1	0.812	0.928	17.949	-14.951	-14.951	0.000	0.000	0.000	0.000
14	A	27	ALA	0	-0.112	-0.047	14.350	1.174	1.174	0.000	0.000	0.000	0.000
15	A	28	ALA	0	0.047	0.023	13.480	-0.865	-0.865	0.000	0.000	0.000	0.000
16	A	29	ALA	0	-0.023	-0.040	13.854	-0.942	-0.942	0.000	0.000	0.000	0.000
17	A	30	ASP	-1	-0.892	-0.953	15.708	13.473	13.473	0.000	0.000	0.000	0.000
18	A	31	ASP	-1	-0.889	-0.938	18.939	14.328	14.328	0.000	0.000	0.000	0.000
19	A	32	TYR	0	-0.125	-0.068	16.809	-0.722	-0.722	0.000	0.000	0.000	0.000
20	A	33	VAL	0	-0.068	-0.023	19.288	-0.134	-0.134	0.000	0.000	0.000	0.000
21	A	34	LEU	0	-0.025	-0.011	21.659	-0.295	-0.295	0.000	0.000	0.000	0.000
22	A	35	HIS	0	0.006	-0.009	22.619	-0.833	-0.833	0.000	0.000	0.000	0.000
23	A	36	GLU	-1	-0.970	-0.983	26.905	10.563	10.563	0.000	0.000	0.000	0.000
24	A	37	ASP	-1	-0.975	-0.986	28.506	9.744	9.744	0.000	0.000	0.000	0.000
25	A	38	GLY	0	-0.049	-0.024	29.325	-0.093	-0.093	0.000	0.000	0.000	0.000
26	A	39	GLU	-1	-0.832	-0.865	22.180	13.293	13.293	0.000	0.000	0.000	0.000
27	A	40	LYS	1	0.979	0.987	24.091	-11.943	-11.943	0.000	0.000	0.000	0.000
28	A	41	ILE	0	0.012	-0.004	17.626	0.121	0.121	0.000	0.000	0.000	0.000
29	A	42	TYR	0	-0.048	-0.043	19.858	-0.450	-0.450	0.000	0.000	0.000	0.000
30	A	43	PHE	0	0.012	-0.006	13.753	0.028	0.028	0.000	0.000	0.000	0.000
31	A	44	LEU	0	0.009	0.027	12.189	0.086	0.086	0.000	0.000	0.000	0.000
32	A	45	ILE	0	0.018	0.021	7.763	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	46	LYS	1	0.928	0.969	8.232	-24.988	-24.988	0.000	0.000	0.000	0.000
34	A	47	SER	0	0.090	0.045	1.985	2.938	3.755	1.517	-0.994	-1.341	-0.002
35	A	48	LYS	1	0.919	0.966	2.918	-87.643	-81.632	0.625	-3.453	-3.183	0.035
36	A	49	THR	0	-0.026	-0.023	2.808	-4.602	-2.594	0.725	-0.963	-1.770	-0.004
37	A	50	ASP	-1	-0.799	-0.885	4.371	32.169	32.396	-0.001	-0.019	-0.207	0.000
38	A	51	GLU	-1	-0.843	-0.938	6.090	25.646	25.646	0.000	0.000	0.000	0.000
39	A	52	TYR	0	0.001	-0.005	5.615	-1.686	-1.686	0.000	0.000	0.000	0.000
40	A	53	CYS	0	0.004	0.001	10.936	-0.537	-0.537	0.000	0.000	0.000	0.000
41	A	54	PHE	0	0.016	0.010	12.352	-0.564	-0.564	0.000	0.000	0.000	0.000
42	A	55	THR	0	0.064	-0.002	17.085	-0.411	-0.411	0.000	0.000	0.000	0.000
43	A	56	ASN	0	0.019	0.034	20.700	0.447	0.447	0.000	0.000	0.000	0.000
44	A	57	LEU	0	-0.004	-0.003	23.365	-0.381	-0.381	0.000	0.000	0.000	0.000
45	A	58	ALA	0	-0.012	-0.015	20.229	-0.292	-0.292	0.000	0.000	0.000	0.000
46	A	59	LEU	0	-0.004	0.039	12.739	0.180	0.180	0.000	0.000	0.000	0.000
47	A	60	VAL	0	-0.020	-0.017	15.597	-0.279	-0.279	0.000	0.000	0.000	0.000
48	A	61	HIS	0	-0.011	0.001	8.115	-1.568	-1.568	0.000	0.000	0.000	0.000
49	A	62	LEU	0	-0.019	-0.002	10.952	-1.070	-1.070	0.000	0.000	0.000	0.000
50	A	63	ASP	-1	-0.897	-0.959	8.805	29.610	29.610	0.000	0.000	0.000	0.000
51	A	64	GLY	0	0.037	0.017	7.602	-2.391	-2.391	0.000	0.000	0.000	0.000
52	A	65	GLU	-1	-0.833	-0.888	6.941	25.075	25.075	0.000	0.000	0.000	0.000
53	A	66	SER	0	-0.094	-0.064	8.384	-2.329	-2.329	0.000	0.000	0.000	0.000
54	A	67	ALA	0	0.049	0.028	6.331	3.259	3.259	0.000	0.000	0.000	0.000
55	A	68	VAL	0	-0.025	-0.024	7.385	1.508	1.508	0.000	0.000	0.000	0.000
56	A	69	SER	0	-0.003	-0.013	10.018	-2.665	-2.665	0.000	0.000	0.000	0.000
57	A	70	SER	0	0.005	0.013	10.768	-1.762	-1.762	0.000	0.000	0.000	0.000
58	A	71	LYS	1	0.824	0.907	11.769	-20.886	-20.886	0.000	0.000	0.000	0.000
59	A	72	ARG	1	0.901	0.953	7.974	-31.133	-31.133	0.000	0.000	0.000	0.000
60	A	73	VAL	0	0.003	0.011	12.469	-1.827	-1.827	0.000	0.000	0.000	0.000
61	A	74	LEU	0	-0.028	0.009	13.302	1.016	1.016	0.000	0.000	0.000	0.000
62	A	75	TYR	0	-0.020	-0.013	13.032	-1.685	-1.685	0.000	0.000	0.000	0.000
63	A	76	ARG	1	0.962	0.953	16.404	-12.911	-12.911	0.000	0.000	0.000	0.000
64	A	77	TYR	0	-0.038	-0.014	14.470	-0.378	-0.378	0.000	0.000	0.000	0.000
65	A	78	PRO	0	-0.001	-0.015	19.488	0.040	0.040	0.000	0.000	0.000	0.000
66	A	79	TYR	0	0.049	-0.005	18.858	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	80	ALA	0	-0.065	-0.042	23.000	-0.184	-0.184	0.000	0.000	0.000	0.000
68	A	81	HIS	0	-0.028	-0.006	24.793	-0.374	-0.374	0.000	0.000	0.000	0.000
69	A	82	TYR	0	-0.054	-0.022	20.272	0.047	0.047	0.000	0.000	0.000	0.000
70	A	83	PRO	0	-0.016	-0.019	21.518	0.272	0.272	0.000	0.000	0.000	0.000
71	A	84	ILE	0	0.038	0.028	18.282	0.374	0.374	0.000	0.000	0.000	0.000
72	A	85	ARG	1	0.919	0.953	19.342	-12.109	-12.109	0.000	0.000	0.000	0.000
73	A	86	HIS	0	-0.007	-0.010	18.503	0.504	0.504	0.000	0.000	0.000	0.000
74	A	87	VAL	0	0.008	0.020	16.963	0.602	0.602	0.000	0.000	0.000	0.000
75	A	88	MET	0	-0.068	-0.038	15.266	-0.744	-0.744	0.000	0.000	0.000	0.000
76	A	89	PHE	0	-0.014	-0.022	13.064	0.559	0.559	0.000	0.000	0.000	0.000
77	A	90	GLU	-1	-0.913	-0.929	11.851	17.661	17.661	0.000	0.000	0.000	0.000
78	A	91	THR	0	-0.069	-0.042	12.879	0.874	0.874	0.000	0.000	0.000	0.000
79	A	92	ALA	0	0.086	0.045	12.985	0.300	0.300	0.000	0.000	0.000	0.000
80	A	93	GLY	0	0.005	0.011	14.220	-1.216	-1.216	0.000	0.000	0.000	0.000
81	A	94	THR	0	-0.096	-0.076	16.364	0.594	0.594	0.000	0.000	0.000	0.000
82	A	95	VAL	0	-0.047	-0.035	14.550	0.185	0.185	0.000	0.000	0.000	0.000
83	A	96	ASP	-1	-0.844	-0.890	11.580	21.248	21.248	0.000	0.000	0.000	0.000
84	A	97	LEU	0	-0.043	-0.061	9.068	-1.217	-1.217	0.000	0.000	0.000	0.000
85	A	98	ASP	-1	-0.910	-0.949	6.374	30.679	30.679	0.000	0.000	0.000	0.000
86	A	99	VAL	0	-0.040	-0.009	9.369	-2.326	-2.326	0.000	0.000	0.000	0.000
87	A	100	GLU	-1	-0.751	-0.869	7.574	23.218	23.218	0.000	0.000	0.000	0.000
88	A	101	ILE	0	-0.070	-0.033	9.392	-2.143	-2.143	0.000	0.000	0.000	0.000
89	A	102	LYS	1	0.951	0.967	10.084	-16.399	-16.399	0.000	0.000	0.000	0.000
90	A	103	PHE	0	-0.028	-0.021	12.275	-1.041	-1.041	0.000	0.000	0.000	0.000
91	A	104	GLU	-1	-0.891	-0.941	13.970	14.650	14.650	0.000	0.000	0.000	0.000
92	A	105	ILE	0	0.019	0.007	15.152	-0.631	-0.631	0.000	0.000	0.000	0.000
93	A	106	GLY	0	-0.003	-0.007	17.730	0.182	0.182	0.000	0.000	0.000	0.000
94	A	107	GLY	0	-0.068	-0.038	19.566	-0.266	-0.266	0.000	0.000	0.000	0.000
95	A	108	LYS	1	0.886	0.969	12.158	-19.007	-19.007	0.000	0.000	0.000	0.000
96	A	109	HIS	0	0.010	0.007	12.695	0.272	0.272	0.000	0.000	0.000	0.000
97	A	110	TYR	0	-0.048	-0.044	9.464	0.488	0.488	0.000	0.000	0.000	0.000
98	A	111	SER	0	-0.054	-0.027	7.609	-0.842	-0.842	0.000	0.000	0.000	0.000
99	A	112	ILE	0	-0.011	-0.008	5.805	1.504	1.504	0.000	0.000	0.000	0.000
100	A	113	ASP	-1	-0.809	-0.886	3.647	28.347	28.991	0.002	-0.205	-0.441	-0.001
101	A	114	VAL	0	-0.070	-0.046	5.675	3.327	3.327	0.000	0.000	0.000	0.000
102	A	115	ASP	-1	-0.746	-0.874	8.425	24.280	24.280	0.000	0.000	0.000	0.000
103	A	116	LYS	1	0.944	0.982	10.095	-21.359	-21.359	0.000	0.000	0.000	0.000
104	A	117	LYS	1	0.779	0.892	12.678	-24.721	-24.721	0.000	0.000	0.000	0.000
105	A	118	GLN	0	-0.028	-0.025	11.772	0.194	0.194	0.000	0.000	0.000	0.000
106	A	119	LEU	0	0.043	0.037	15.177	-0.363	-0.363	0.000	0.000	0.000	0.000
107	A	120	GLU	-1	-0.878	-0.947	16.069	12.856	12.856	0.000	0.000	0.000	0.000
108	A	121	HIS	0	0.042	0.021	16.445	0.072	0.072	0.000	0.000	0.000	0.000
109	A	122	VAL	0	0.030	0.016	12.177	-0.393	-0.393	0.000	0.000	0.000	0.000
110	A	123	LYS	1	0.787	0.877	15.172	-13.706	-13.706	0.000	0.000	0.000	0.000
111	A	124	ASP	-1	-0.850	-0.920	18.046	12.751	12.751	0.000	0.000	0.000	0.000
112	A	125	LEU	0	-0.025	0.001	13.658	-0.612	-0.612	0.000	0.000	0.000	0.000
113	A	126	TYR	0	-0.004	-0.001	16.566	-0.654	-0.654	0.000	0.000	0.000	0.000
114	A	127	LYS	1	0.926	0.960	17.799	-12.383	-12.383	0.000	0.000	0.000	0.000
115	A	128	ALA	0	0.020	0.016	20.055	-0.495	-0.495	0.000	0.000	0.000	0.000
116	A	129	LEU	0	0.033	0.012	15.333	-0.546	-0.546	0.000	0.000	0.000	0.000
117	A	130	LEU	0	-0.028	-0.007	19.858	-0.418	-0.418	0.000	0.000	0.000	0.000
118	A	131	ALA	0	0.005	0.007	22.039	-0.480	-0.480	0.000	0.000	0.000	0.000
119	A	132	ILE	0	-0.043	-0.016	20.943	-0.468	-0.468	0.000	0.000	0.000	0.000
120	A	133	ALA	0	0.018	0.002	21.779	-0.357	-0.357	0.000	0.000	0.000	0.000
121	A	134	GLU	-1	-0.942	-0.957	23.729	9.338	9.338	0.000	0.000	0.000	0.000
122	A	135	LYS	1	0.948	0.977	27.101	-9.379	-9.379	0.000	0.000	0.000	0.000
123	A	136	GLN	0	-0.009	0.001	23.608	-0.027	-0.027	0.000	0.000	0.000	0.000
124	A	137	TYR	0	-0.022	-0.007	27.454	-0.365	-0.365	0.000	0.000	0.000	0.000
125	A	138	GLU	-1	-0.926	-0.975	28.974	8.426	8.426	0.000	0.000	0.000	0.000
126	A	139	GLY	0	-0.007	0.002	31.371	-0.304	-0.304	0.000	0.000	0.000	0.000
127	A	140	GLN	0	-0.008	-0.012	29.801	-0.345	-0.345	0.000	0.000	0.000	0.000
128	A	141	LYS	1	0.854	0.928	32.650	-8.387	-8.387	0.000	0.000	0.000	0.000
129	A	142	MET	0	-0.003	-0.005	35.353	-0.341	-0.341	0.000	0.000	0.000	0.000
130	A	143	LEU	0	0.015	0.005	33.744	-0.241	-0.241	0.000	0.000	0.000	0.000
131	A	144	GLU	-1	-0.878	-0.917	35.122	7.860	7.860	0.000	0.000	0.000	0.000
132	A	145	PHE	0	0.006	-0.005	38.670	-0.211	-0.211	0.000	0.000	0.000	0.000
133	A	146	ALA	0	0.025	0.036	40.311	-0.231	-0.231	0.000	0.000	0.000	0.000
134	A	147	ASN	0	0.019	0.004	38.598	-0.232	-0.232	0.000	0.000	0.000	0.000
135	A	148	SER	0	-0.044	-0.022	42.469	-0.185	-0.185	0.000	0.000	0.000	0.000
136	A	149	SER	0	-0.031	-0.032	44.723	-0.193	-0.193	0.000	0.000	0.000	0.000
137	A	150	LEU	0	-0.031	0.007	45.584	-0.160	-0.160	0.000	0.000	0.000	0.000
138	A	151	ASN	0	0.038	-0.005	45.238	-0.177	-0.177	0.000	0.000	0.000	0.000
139	A	152	HIS	0	0.004	0.010	47.472	-0.215	-0.215	0.000	0.000	0.000	0.000
140	A	153	SER	0	0.032	0.013	50.739	-0.163	-0.163	0.000	0.000	0.000	0.000
141	A	154	VAL	0	-0.014	0.016	50.121	-0.126	-0.126	0.000	0.000	0.000	0.000
142	A	155	THR	0	-0.059	-0.046	52.318	-0.117	-0.117	0.000	0.000	0.000	0.000
143	A	156	ILE	0	-0.092	-0.043	54.813	-0.106	-0.106	0.000	0.000	0.000	0.000
144	A	157	LEU	0	-0.010	-0.015	55.358	-0.103	-0.103	0.000	0.000	0.000	0.000
145	A	158	GLY	0	-0.003	0.024	57.476	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	159	GLY	0	-0.067	-0.030	58.880	-0.064	-0.064	0.000	0.000	0.000	0.000
147	A	160	LEU	0	0.053	0.033	60.389	-0.062	-0.062	0.000	0.000	0.000	0.000
148	A	161	ARG	1	0.948	0.962	64.300	-4.439	-4.439	0.000	0.000	0.000	0.000
149	A	162	GLN	0	-0.003	-0.007	66.759	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	163	GLY	0	-0.042	-0.029	68.408	0.020	0.020	0.000	0.000	0.000	0.000
151	A	164	ASP	-1	-0.927	-0.958	68.444	4.504	4.504	0.000	0.000	0.000	0.000
152	A	165	MET	0	0.028	0.037	63.672	0.062	0.062	0.000	0.000	0.000	0.000
153	A	166	ASN	0	-0.011	-0.009	65.018	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	167	VAL	0	0.052	0.007	63.244	0.074	0.074	0.000	0.000	0.000	0.000
155	A	168	PRO	0	0.016	0.006	61.803	0.082	0.082	0.000	0.000	0.000	0.000
156	A	169	GLN	0	-0.023	-0.004	59.590	0.048	0.048	0.000	0.000	0.000	0.000
157	A	170	THR	0	0.039	0.014	59.334	0.077	0.077	0.000	0.000	0.000	0.000
158	A	171	PHE	0	-0.032	-0.016	56.064	0.080	0.080	0.000	0.000	0.000	0.000
159	A	172	LYS	1	0.967	1.002	55.893	-5.300	-5.300	0.000	0.000	0.000	0.000
160	A	173	ASP	-1	-0.840	-0.935	54.431	5.453	5.453	0.000	0.000	0.000	0.000
161	A	174	LEU	0	-0.025	0.003	53.768	0.085	0.085	0.000	0.000	0.000	0.000
162	A	175	SER	0	-0.051	-0.059	51.799	0.108	0.108	0.000	0.000	0.000	0.000
163	A	176	GLN	0	-0.051	-0.014	48.776	0.253	0.253	0.000	0.000	0.000	0.000
164	A	177	GLU	-1	-0.862	-0.921	49.015	6.051	6.051	0.000	0.000	0.000	0.000
165	A	178	SER	0	-0.068	-0.028	48.124	0.182	0.182	0.000	0.000	0.000	0.000
166	A	179	PHE	0	-0.002	-0.003	42.955	0.203	0.203	0.000	0.000	0.000	0.000
167	A	180	ASP	-1	-0.814	-0.928	44.376	6.598	6.598	0.000	0.000	0.000	0.000
168	A	181	TRP	0	-0.068	-0.026	44.064	0.142	0.142	0.000	0.000	0.000	0.000
169	A	182	LEU	0	-0.026	-0.033	41.838	0.184	0.184	0.000	0.000	0.000	0.000
170	A	183	GLN	0	-0.014	0.002	40.111	0.163	0.163	0.000	0.000	0.000	0.000
171	A	184	GLY	0	-0.001	-0.009	39.251	0.211	0.211	0.000	0.000	0.000	0.000
172	A	185	HIS	0	0.007	-0.001	39.128	0.335	0.335	0.000	0.000	0.000	0.000
173	A	186	TYR	0	-0.022	0.003	32.127	0.264	0.264	0.000	0.000	0.000	0.000
174	A	187	TYR	0	-0.002	-0.021	34.399	0.355	0.355	0.000	0.000	0.000	0.000
175	A	188	LYS	1	0.889	0.969	34.687	-7.290	-7.290	0.000	0.000	0.000	0.000
176	A	189	TRP	0	-0.045	-0.037	33.866	0.166	0.166	0.000	0.000	0.000	0.000
177	A	190	ASN	0	-0.048	-0.007	30.489	0.404	0.404	0.000	0.000	0.000	0.000
178	A	191	GLN	0	-0.044	-0.024	29.203	-0.224	-0.224	0.000	0.000	0.000	0.000
179	A	192	LYS	1	0.956	0.956	28.045	-9.385	-9.385	0.000	0.000	0.000	0.000
180	A	193	ASP	-1	-0.798	-0.886	26.661	10.897	10.897	0.000	0.000	0.000	0.000
181	A	194	PHE	0	-0.007	-0.013	24.390	-0.382	-0.382	0.000	0.000	0.000	0.000
182	A	195	GLY	0	0.073	0.026	25.182	0.356	0.356	0.000	0.000	0.000	0.000
183	A	196	SER	0	0.004	0.013	26.278	0.161	0.161	0.000	0.000	0.000	0.000
184	A	197	PHE	0	-0.075	-0.044	24.936	-0.195	-0.195	0.000	0.000	0.000	0.000
185	A	198	TYR	0	0.035	0.005	18.822	0.312	0.312	0.000	0.000	0.000	0.000
186	A	199	GLU	-1	-0.949	-0.980	23.648	10.482	10.482	0.000	0.000	0.000	0.000
187	A	200	LYS	1	0.878	0.948	26.744	-9.720	-9.720	0.000	0.000	0.000	0.000
188	A	201	TYR	0	-0.067	-0.052	23.383	-0.347	-0.347	0.000	0.000	0.000	0.000
189	A	202	ILE	0	0.031	0.033	20.059	0.224	0.224	0.000	0.000	0.000	0.000
190	A	203	ASN	0	-0.056	-0.004	23.249	0.071	0.071	0.000	0.000	0.000	0.000

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