FMO DATABASE

FMODB ID: ZY51N

Calculation Name: 4N77-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N77

Chain ID: A

ChEMBL ID:

UniProt ID: Q53WH0

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	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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2239666.508658
FMO2-HF: Nuclear repulsion	2164981.449875
FMO2-HF: Total energy	-74685.058783
FMO2-MP2: Total energy	-74909.574493

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-11.279	-1.021	10.266	-7.075	-13.448	-0.054

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.043 / q_NPA : -0.014

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	4	LEU	0	-0.058	-0.003	3.860	-0.055	1.809	-0.019	-0.932	-0.912	0.003
4	A	5	LEU	0	-0.007	0.002	6.463	-0.585	-0.585	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.044	-0.030	9.919	0.026	0.026	0.000	0.000	0.000	0.000
6	A	7	ARG	1	0.907	0.962	13.397	-0.303	-0.303	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.022	-0.024	17.017	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.059	0.020	19.729	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.060	0.029	22.853	0.008	0.008	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.013	0.015	26.429	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.008	0.001	29.137	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.011	-0.001	22.990	0.009	0.009	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.067	-0.028	26.449	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	15	TRP	0	0.048	0.031	20.817	0.006	0.006	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.057	0.029	24.824	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.010	0.024	24.241	0.002	0.002	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.803	0.893	24.928	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.061	0.044	27.411	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.783	0.869	28.875	0.000	0.000	0.000	0.000	0.000	0.000
20	A	21	PHE	0	0.067	0.060	29.311	0.001	0.001	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.742	-0.846	31.316	0.020	0.020	0.000	0.000	0.000	0.000
22	A	23	HIS	0	-0.028	-0.019	31.542	0.004	0.004	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.837	0.901	32.631	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.845	-0.920	32.330	0.017	0.017	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.034	-0.050	27.596	0.007	0.007	0.000	0.000	0.000	0.000
26	A	27	TRP	0	-0.012	0.005	23.354	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.022	0.004	25.404	0.007	0.007	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.030	-0.039	20.538	0.007	0.007	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.016	-0.012	18.269	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.001	-0.008	19.400	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.847	0.902	13.241	0.113	0.113	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.014	-0.010	18.022	0.009	0.009	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.064	-0.023	20.754	0.006	0.006	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.033	0.012	14.280	0.014	0.014	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.051	0.018	14.931	0.024	0.024	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.003	0.000	16.870	0.006	0.006	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.044	-0.016	16.487	0.004	0.004	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.044	0.015	12.103	0.017	0.017	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.015	0.006	15.561	0.008	0.008	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.036	-0.014	18.238	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.007	0.002	15.892	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.027	0.003	13.478	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.054	-0.022	17.418	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.775	0.859	14.996	-0.075	-0.075	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.802	-0.900	21.621	0.041	0.041	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.901	0.931	24.025	-0.051	-0.051	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.864	0.917	25.694	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.840	-0.905	21.270	0.057	0.057	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.806	-0.887	19.490	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.054	-0.032	17.796	0.014	0.014	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.018	-0.030	16.754	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.723	-0.831	13.156	0.014	0.014	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.018	-0.018	12.070	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.042	-0.025	13.014	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.016	0.000	11.957	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.033	0.007	7.474	-0.064	-0.064	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.862	0.918	8.661	0.478	0.478	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.040	-0.010	9.493	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.014	-0.003	11.970	-0.043	-0.043	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.038	-0.017	13.265	0.055	0.055	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.774	0.838	14.430	-0.159	-0.159	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.038	-0.022	16.799	0.022	0.022	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.748	-0.837	18.006	0.121	0.121	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.918	0.947	20.969	-0.083	-0.083	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.895	0.935	24.266	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.029	0.031	26.140	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.056	-0.029	28.491	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.005	0.009	31.759	0.003	0.003	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.920	0.970	33.261	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.002	-0.004	35.251	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.842	-0.900	35.416	0.042	0.042	0.000	0.000	0.000	0.000
72	A	73	TYR	0	0.035	0.013	37.533	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	117	LYS	1	0.926	0.967	39.905	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	118	ARG	1	0.852	0.898	34.875	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	119	TYR	0	0.056	0.054	33.644	0.003	0.003	0.000	0.000	0.000	0.000
76	A	120	PHE	0	-0.033	-0.015	30.913	0.002	0.002	0.000	0.000	0.000	0.000
77	A	121	LEU	0	0.013	0.012	25.585	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	122	SER	0	-0.018	-0.047	28.952	0.006	0.006	0.000	0.000	0.000	0.000
79	A	123	ASP	-1	-0.900	-0.931	29.245	0.056	0.056	0.000	0.000	0.000	0.000
80	A	124	ALA	0	0.024	0.023	25.201	0.002	0.002	0.000	0.000	0.000	0.000
81	A	125	ALA	0	-0.021	-0.027	21.995	0.010	0.010	0.000	0.000	0.000	0.000
82	A	126	PHE	0	0.002	0.003	18.719	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	127	LEU	0	0.051	0.048	12.141	0.024	0.024	0.000	0.000	0.000	0.000
84	A	128	VAL	0	-0.028	-0.027	12.895	-0.052	-0.052	0.000	0.000	0.000	0.000
85	A	129	GLY	0	0.040	0.018	9.761	0.115	0.115	0.000	0.000	0.000	0.000
86	A	130	LEU	0	-0.040	-0.033	8.069	-0.122	-0.122	0.000	0.000	0.000	0.000
87	A	131	GLU	-1	-0.750	-0.855	4.468	-0.852	-0.640	-0.001	-0.067	-0.144	0.000
88	A	132	GLY	0	0.014	-0.009	3.671	0.231	0.579	0.001	-0.129	-0.220	0.000
89	A	133	GLU	-1	-0.834	-0.897	3.257	-1.183	-0.536	0.061	-0.265	-0.443	-0.002
90	A	134	ARG	1	0.857	0.885	2.745	-1.302	-0.281	2.032	-0.746	-2.307	0.000
91	A	135	ALA	0	0.009	0.005	4.333	0.345	0.387	-0.001	-0.006	-0.035	0.000
92	A	136	LEU	0	0.001	-0.008	7.878	0.113	0.113	0.000	0.000	0.000	0.000
93	A	137	LEU	0	0.009	0.006	3.136	-0.235	0.190	0.031	-0.105	-0.351	0.000
94	A	138	GLU	-1	-0.800	-0.889	5.525	0.916	0.916	0.000	0.000	0.000	0.000
95	A	139	ALA	0	-0.057	-0.020	7.445	-0.060	-0.060	0.000	0.000	0.000	0.000
96	A	140	LEU	0	-0.001	-0.006	9.119	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	141	HIS	0	0.004	0.004	8.254	-0.058	-0.058	0.000	0.000	0.000	0.000
98	A	142	ARG	1	0.806	0.867	9.210	-0.658	-0.658	0.000	0.000	0.000	0.000
99	A	143	ALA	0	-0.017	-0.006	13.149	-0.054	-0.054	0.000	0.000	0.000	0.000
100	A	144	LEU	0	-0.012	-0.020	11.423	-0.048	-0.048	0.000	0.000	0.000	0.000
101	A	145	LYS	1	0.855	0.945	14.781	-0.287	-0.287	0.000	0.000	0.000	0.000
102	A	146	ASN	0	-0.074	-0.032	16.597	-0.045	-0.045	0.000	0.000	0.000	0.000
103	A	147	PRO	0	0.007	0.022	18.713	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	148	ARG	1	0.911	0.950	19.606	-0.147	-0.147	0.000	0.000	0.000	0.000
105	A	149	PHE	0	-0.043	-0.005	21.810	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	150	PRO	0	-0.017	-0.019	22.532	0.012	0.012	0.000	0.000	0.000	0.000
107	A	151	LEU	0	0.017	0.024	18.384	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	152	TYR	0	0.002	-0.022	22.545	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	153	LEU	0	-0.004	0.020	21.422	0.003	0.003	0.000	0.000	0.000	0.000
110	A	154	GLY	0	0.059	0.033	24.112	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	155	ARG	1	0.724	0.847	25.851	-0.045	-0.045	0.000	0.000	0.000	0.000
112	A	156	LYS	1	0.927	0.960	27.400	-0.062	-0.062	0.000	0.000	0.000	0.000
113	A	157	SER	0	0.003	0.003	29.488	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	158	TYR	0	-0.026	-0.012	27.880	0.000	0.000	0.000	0.000	0.000	0.000
115	A	159	VAL	0	0.004	-0.006	26.471	0.007	0.007	0.000	0.000	0.000	0.000
116	A	160	PRO	0	-0.017	-0.006	21.919	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	161	SER	0	-0.062	-0.014	24.049	0.003	0.003	0.000	0.000	0.000	0.000
118	A	162	PRO	0	0.063	0.010	21.631	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	163	PRO	0	0.025	0.005	20.274	0.001	0.001	0.000	0.000	0.000	0.000
120	A	164	PRO	0	0.033	0.013	16.918	0.011	0.011	0.000	0.000	0.000	0.000
121	A	165	TYR	0	-0.028	0.005	12.511	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	166	LEU	0	0.031	0.026	12.502	-0.067	-0.067	0.000	0.000	0.000	0.000
123	A	167	PRO	0	-0.011	-0.001	12.317	0.134	0.134	0.000	0.000	0.000	0.000
124	A	168	ASP	-1	-0.786	-0.852	11.335	0.521	0.521	0.000	0.000	0.000	0.000
125	A	169	GLY	0	0.021	0.005	10.116	0.012	0.012	0.000	0.000	0.000	0.000
126	A	170	LEU	0	-0.038	-0.018	3.749	-0.241	0.008	0.004	-0.056	-0.196	0.000
127	A	171	VAL	0	0.016	0.000	5.077	-0.561	-0.298	-0.001	-0.035	-0.227	0.000
128	A	172	GLU	-1	-0.766	-0.847	2.148	-5.131	-0.969	6.635	-4.734	-6.064	-0.040
129	A	173	ALA	0	0.007	0.004	2.358	-0.607	-0.652	1.032	0.686	-1.673	-0.007
130	A	174	PRO	0	0.035	0.031	2.838	-1.302	-0.292	0.493	-0.682	-0.821	-0.008
131	A	175	LEU	0	-0.031	-0.024	4.892	0.249	0.309	-0.001	-0.004	-0.055	0.000
132	A	176	ALA	0	-0.029	-0.013	7.410	0.158	0.158	0.000	0.000	0.000	0.000
133	A	177	GLU	-1	-0.849	-0.928	7.552	-0.274	-0.274	0.000	0.000	0.000	0.000
134	A	178	ALA	0	-0.012	-0.005	5.562	0.116	0.116	0.000	0.000	0.000	0.000
135	A	179	LEU	0	-0.025	-0.020	7.662	0.101	0.101	0.000	0.000	0.000	0.000
136	A	180	GLU	-1	-0.855	-0.915	11.088	-0.089	-0.089	0.000	0.000	0.000	0.000
137	A	181	GLY	0	-0.008	-0.009	11.093	0.007	0.007	0.000	0.000	0.000	0.000
138	A	182	TYR	0	-0.039	-0.050	10.717	0.014	0.014	0.000	0.000	0.000	0.000
139	A	183	PRO	0	0.038	0.020	12.375	-0.045	-0.045	0.000	0.000	0.000	0.000
140	A	184	TYR	0	0.034	0.031	16.179	0.015	0.015	0.000	0.000	0.000	0.000
141	A	185	LEU	0	-0.009	-0.027	16.491	0.015	0.015	0.000	0.000	0.000	0.000
142	A	186	LEU	0	-0.146	-0.057	19.606	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	187	GLY	0	-0.005	-0.008	22.632	0.005	0.005	0.000	0.000	0.000	0.000
144	A	188	GLY	0	0.028	0.020	24.505	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	189	LYS	1	0.853	0.914	20.731	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	190	PRO	0	0.007	0.013	20.992	0.000	0.000	0.000	0.000	0.000	0.000
147	A	191	PRO	0	0.001	0.016	23.987	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	192	GLU	-1	-0.900	-0.966	26.695	0.026	0.026	0.000	0.000	0.000	0.000
149	A	193	ASP	-1	-0.844	-0.912	23.412	0.008	0.008	0.000	0.000	0.000	0.000
150	A	194	LEU	0	-0.037	-0.017	19.011	0.004	0.004	0.000	0.000	0.000	0.000
151	A	195	LEU	0	-0.024	-0.008	20.677	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	196	LEU	0	0.015	0.002	13.866	0.017	0.017	0.000	0.000	0.000	0.000
153	A	197	ALA	0	0.008	0.004	17.166	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	198	LEU	0	0.002	-0.005	12.538	0.007	0.007	0.000	0.000	0.000	0.000
155	A	199	GLU	-1	-0.771	-0.861	13.443	-0.118	-0.118	0.000	0.000	0.000	0.000
156	A	200	ALA	0	-0.027	-0.014	13.980	-0.043	-0.043	0.000	0.000	0.000	0.000
157	A	201	GLU	-1	-0.900	-0.954	15.684	-0.198	-0.198	0.000	0.000	0.000	0.000
158	A	202	GLU	-1	-0.928	-0.954	18.617	-0.086	-0.086	0.000	0.000	0.000	0.000
159	A	203	GLY	0	0.002	-0.016	20.370	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	204	ARG	1	0.865	0.934	22.666	0.053	0.053	0.000	0.000	0.000	0.000
161	A	205	LEU	0	0.005	0.021	23.101	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	206	VAL	0	-0.001	0.002	21.255	0.009	0.009	0.000	0.000	0.000	0.000
163	A	207	TYR	0	0.035	0.015	22.780	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	208	ASP	-1	-0.750	-0.869	20.670	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	209	GLN	0	0.104	0.070	15.475	0.020	0.020	0.000	0.000	0.000	0.000
166	A	210	PRO	0	-0.026	-0.029	17.823	0.002	0.002	0.000	0.000	0.000	0.000
167	A	211	ALA	0	0.001	-0.004	19.674	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	212	GLY	0	0.031	0.016	22.241	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	213	PRO	0	0.043	0.040	22.884	0.004	0.004	0.000	0.000	0.000	0.000
170	A	214	PHE	0	0.021	0.014	19.827	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	215	SER	0	-0.046	-0.031	25.006	0.000	0.000	0.000	0.000	0.000	0.000
172	A	216	GLU	-1	-0.909	-0.959	27.470	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	217	ARG	1	0.868	0.929	27.197	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	218	ARG	1	0.971	1.005	25.461	0.022	0.022	0.000	0.000	0.000	0.000
175	A	219	PHE	0	-0.012	-0.014	22.085	0.004	0.004	0.000	0.000	0.000	0.000
176	A	220	ALA	0	0.029	0.016	22.467	0.000	0.000	0.000	0.000	0.000	0.000
177	A	221	ALA	0	-0.025	-0.017	22.930	0.003	0.003	0.000	0.000	0.000	0.000
178	A	222	ARG	1	0.814	0.872	16.077	0.043	0.043	0.000	0.000	0.000	0.000
179	A	223	PHE	0	0.024	0.006	19.832	0.016	0.016	0.000	0.000	0.000	0.000
180	A	224	VAL	0	-0.017	-0.005	17.931	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	225	ARG	1	0.839	0.891	16.067	0.145	0.145	0.000	0.000	0.000	0.000
182	A	226	GLU	-1	-0.864	-0.913	18.757	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	227	GLU	-1	-0.820	-0.882	17.318	-0.122	-0.122	0.000	0.000	0.000	0.000
184	A	228	VAL	0	0.001	-0.010	20.654	0.012	0.012	0.000	0.000	0.000	0.000
185	A	229	LEU	0	0.005	0.013	15.466	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	230	PRO	0	0.007	-0.004	19.318	0.012	0.012	0.000	0.000	0.000	0.000
187	A	231	LYS	1	0.907	0.960	20.214	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	232	GLU	-1	-0.903	-0.975	21.377	0.013	0.013	0.000	0.000	0.000	0.000
189	A	233	ARG	1	0.784	0.888	11.816	0.075	0.075	0.000	0.000	0.000	0.000
190	A	234	VAL	0	0.025	0.025	16.402	0.004	0.004	0.000	0.000	0.000	0.000
191	A	235	PRO	0	-0.037	-0.005	15.038	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	236	GLU	-1	-0.891	-0.958	18.133	0.073	0.073	0.000	0.000	0.000	0.000
193	A	237	GLY	0	0.009	0.036	19.926	0.016	0.016	0.000	0.000	0.000	0.000
194	A	238	PRO	0	-0.074	-0.040	20.883	-0.019	-0.019	0.000	0.000	0.000	0.000
195	A	239	PRO	0	-0.060	-0.039	15.969	-0.029	-0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)