FMO DATABASE

FMODB ID: 43YMN

Calculation Name: 4PBO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PBO

Chain ID: A

ChEMBL ID:

UniProt ID: G9D324

Base Structure: X-ray

Registration Date: 2023-03-14

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2566459.960406
FMO2-HF: Nuclear repulsion	2484399.561902
FMO2-HF: Total energy	-82060.398504
FMO2-MP2: Total energy	-82302.161814

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:1:PHE)

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

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.
-3.247	0.717	0.104	-1.659	-2.409	0

Interaction energy analysis for fragmet #1(A:1:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.023

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].
3	A	3	ASN	0	0.044	0.031	3.728	-2.435	1.088	0.033	-1.538	-2.018
4	A	4	LEU	0	0.049	0.029	4.980	-0.799	-0.748	-0.001	-0.007	-0.043
5	A	5	SER	0	-0.042	-0.021	6.886	-0.134	-0.134	0.000	0.000	0.000
6	A	6	GLY	0	0.019	0.013	6.634	0.154	0.154	0.000	0.000	0.000
7	A	7	LYS	1	0.770	0.884	3.011	-2.220	-1.830	0.072	-0.114	-0.348
8	A	8	VAL	0	-0.013	0.010	8.853	0.082	0.082	0.000	0.000	0.000
9	A	9	LEU	0	-0.003	0.007	11.116	-0.113	-0.113	0.000	0.000	0.000
10	A	10	GLN	0	-0.011	-0.020	13.371	0.024	0.024	0.000	0.000	0.000
11	A	11	PHE	0	0.047	0.021	16.018	-0.045	-0.045	0.000	0.000	0.000
12	A	12	LYS	1	0.911	0.933	17.043	0.213	0.213	0.000	0.000	0.000
13	A	13	THR	0	0.003	0.002	20.679	0.008	0.008	0.000	0.000	0.000
14	A	14	ALA	0	0.038	0.030	23.265	-0.008	-0.008	0.000	0.000	0.000
15	A	15	THR	0	-0.049	-0.042	22.134	-0.002	-0.002	0.000	0.000	0.000
16	A	16	ASP	-1	-0.726	-0.837	25.287	-0.116	-0.116	0.000	0.000	0.000
17	A	17	ASN	0	-0.019	-0.014	21.573	-0.019	-0.019	0.000	0.000	0.000
18	A	18	SER	0	-0.052	-0.020	18.861	-0.019	-0.019	0.000	0.000	0.000
19	A	19	TYR	0	0.001	0.001	17.915	0.033	0.033	0.000	0.000	0.000
20	A	20	VAL	0	-0.006	-0.009	12.858	-0.055	-0.055	0.000	0.000	0.000
21	A	21	LYS	1	0.915	0.970	15.037	0.150	0.150	0.000	0.000	0.000
22	A	22	LEU	0	-0.012	-0.013	13.542	-0.023	-0.023	0.000	0.000	0.000
23	A	23	TYR	0	-0.064	-0.056	13.148	0.003	0.003	0.000	0.000	0.000
24	A	24	PRO	0	-0.025	-0.005	15.495	0.064	0.064	0.000	0.000	0.000
25	A	25	GLU	-1	-0.784	-0.893	14.115	0.570	0.570	0.000	0.000	0.000
26	A	26	LYS	1	0.753	0.868	18.082	-0.226	-0.226	0.000	0.000	0.000
27	A	27	PRO	0	0.026	0.000	21.910	-0.013	-0.013	0.000	0.000	0.000
28	A	28	LEU	0	0.007	0.014	22.069	0.005	0.005	0.000	0.000	0.000
29	A	29	SER	0	-0.039	-0.019	25.982	-0.016	-0.016	0.000	0.000	0.000
30	A	30	LEU	0	-0.018	-0.009	25.917	0.008	0.008	0.000	0.000	0.000
31	A	31	SER	0	0.035	0.022	30.321	-0.006	-0.006	0.000	0.000	0.000
32	A	32	ALA	0	-0.001	-0.017	31.726	-0.006	-0.006	0.000	0.000	0.000
33	A	33	PHE	0	0.000	0.001	26.975	0.006	0.006	0.000	0.000	0.000
34	A	34	THR	0	-0.018	-0.030	25.251	-0.012	-0.012	0.000	0.000	0.000
35	A	35	LEU	0	0.011	0.015	21.098	0.017	0.017	0.000	0.000	0.000
36	A	36	CYS	0	-0.082	-0.045	21.457	0.003	0.003	0.000	0.000	0.000
37	A	37	MET	0	0.027	0.011	19.030	0.022	0.022	0.000	0.000	0.000
38	A	38	ARG	1	0.818	0.901	15.301	-0.099	-0.099	0.000	0.000	0.000
39	A	39	VAL	0	-0.001	-0.006	18.818	-0.011	-0.011	0.000	0.000	0.000
40	A	40	ALA	0	0.040	0.022	21.109	0.008	0.008	0.000	0.000	0.000
41	A	41	THR	0	-0.034	-0.049	22.203	-0.012	-0.012	0.000	0.000	0.000
42	A	42	GLU	-1	-0.866	-0.915	24.848	-0.037	-0.037	0.000	0.000	0.000
43	A	43	LEU	0	-0.017	0.007	26.826	-0.002	-0.002	0.000	0.000	0.000
44	A	44	PRO	0	0.015	0.010	29.439	0.006	0.006	0.000	0.000	0.000
45	A	45	LEU	0	-0.041	-0.029	32.384	0.001	0.001	0.000	0.000	0.000
46	A	46	ASP	-1	-0.894	-0.944	34.258	-0.017	-0.017	0.000	0.000	0.000
47	A	47	ARG	1	0.818	0.906	28.277	0.051	0.051	0.000	0.000	0.000
48	A	48	GLU	-1	-0.811	-0.863	31.976	-0.020	-0.020	0.000	0.000	0.000
49	A	49	VAL	0	-0.004	0.002	26.284	-0.007	-0.007	0.000	0.000	0.000
50	A	50	ILE	0	0.026	0.040	24.623	0.010	0.010	0.000	0.000	0.000
51	A	51	LEU	0	-0.079	-0.049	23.799	-0.004	-0.004	0.000	0.000	0.000
52	A	52	PHE	0	0.000	-0.025	20.410	0.004	0.004	0.000	0.000	0.000
53	A	53	ALA	0	0.055	0.037	22.818	0.000	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.046	-0.046	23.102	0.006	0.006	0.000	0.000	0.000
55	A	55	TYR	0	-0.011	-0.018	25.074	0.001	0.001	0.000	0.000	0.000
56	A	56	THR	0	-0.002	-0.036	26.190	-0.001	-0.001	0.000	0.000	0.000
57	A	57	PRO	0	-0.038	-0.035	28.818	-0.004	-0.004	0.000	0.000	0.000
58	A	58	ASP	-1	-0.906	-0.935	31.231	-0.011	-0.011	0.000	0.000	0.000
59	A	59	VAL	0	-0.051	-0.019	31.769	0.004	0.004	0.000	0.000	0.000
60	A	60	ASP	-1	-0.747	-0.884	30.233	-0.002	-0.002	0.000	0.000	0.000
61	A	61	GLU	-1	-0.809	-0.837	28.419	0.040	0.040	0.000	0.000	0.000
62	A	62	LEU	0	-0.051	-0.049	26.397	0.008	0.008	0.000	0.000	0.000
63	A	63	ASN	0	0.027	0.019	26.933	0.004	0.004	0.000	0.000	0.000
64	A	64	VAL	0	-0.029	-0.020	26.145	0.006	0.006	0.000	0.000	0.000
65	A	65	TRP	0	0.078	0.045	27.187	-0.007	-0.007	0.000	0.000	0.000
66	A	66	ARG	1	0.803	0.900	29.217	0.017	0.017	0.000	0.000	0.000
67	A	67	GLU	-1	-0.762	-0.854	30.871	-0.003	-0.003	0.000	0.000	0.000
68	A	68	ARG	1	0.879	0.924	34.351	0.015	0.015	0.000	0.000	0.000
69	A	69	ASP	-1	-0.817	-0.865	36.591	0.006	0.006	0.000	0.000	0.000
70	A	70	GLY	0	0.062	0.017	34.797	0.003	0.003	0.000	0.000	0.000
71	A	71	ARG	1	0.746	0.851	34.591	-0.008	-0.008	0.000	0.000	0.000
72	A	72	VAL	0	0.024	0.013	29.561	-0.003	-0.003	0.000	0.000	0.000
73	A	73	SER	0	-0.056	-0.055	31.571	0.003	0.003	0.000	0.000	0.000
74	A	74	LEU	0	-0.018	-0.013	29.632	0.003	0.003	0.000	0.000	0.000
75	A	75	TYR	0	-0.021	-0.017	31.401	-0.001	-0.001	0.000	0.000	0.000
76	A	76	ILE	0	0.004	-0.002	31.458	0.004	0.004	0.000	0.000	0.000
77	A	77	GLN	0	-0.050	-0.036	33.044	-0.004	-0.004	0.000	0.000	0.000
78	A	78	SER	0	0.009	-0.006	34.538	-0.004	-0.004	0.000	0.000	0.000
79	A	79	SER	0	0.118	0.089	34.193	0.003	0.003	0.000	0.000	0.000
80	A	80	LYS	1	0.808	0.882	35.539	0.005	0.005	0.000	0.000	0.000
81	A	81	ASP	-1	-0.872	-0.915	38.088	0.022	0.022	0.000	0.000	0.000
82	A	82	ALA	0	0.040	0.030	35.515	0.002	0.002	0.000	0.000	0.000
83	A	83	ALA	0	-0.021	0.018	35.321	0.000	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.012	-0.007	35.416	0.000	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.001	-0.002	34.385	0.001	0.001	0.000	0.000	0.000
86	A	86	ARG	1	0.833	0.915	35.506	-0.014	-0.014	0.000	0.000	0.000
87	A	87	LEU	0	-0.026	-0.015	31.093	0.002	0.002	0.000	0.000	0.000
88	A	88	PRO	0	-0.016	-0.023	32.397	-0.004	-0.004	0.000	0.000	0.000
89	A	89	PRO	0	0.004	-0.001	32.289	0.001	0.001	0.000	0.000	0.000
90	A	90	LEU	0	0.032	0.027	26.538	0.004	0.004	0.000	0.000	0.000
91	A	91	SER	0	-0.027	-0.013	27.315	-0.005	-0.005	0.000	0.000	0.000
92	A	92	THR	0	0.038	-0.010	25.203	0.004	0.004	0.000	0.000	0.000
93	A	93	LEU	0	-0.053	-0.014	24.157	0.002	0.002	0.000	0.000	0.000
94	A	94	GLN	0	-0.014	-0.011	17.816	0.022	0.022	0.000	0.000	0.000
95	A	95	THR	0	-0.014	0.004	22.730	0.006	0.006	0.000	0.000	0.000
96	A	96	HIS	0	-0.011	-0.018	20.735	-0.001	-0.001	0.000	0.000	0.000
97	A	97	LEU	0	0.004	0.009	23.331	-0.002	-0.002	0.000	0.000	0.000
98	A	99	VAL	0	0.017	0.010	25.957	-0.012	-0.012	0.000	0.000	0.000
99	A	100	ALA	0	-0.010	-0.002	27.574	0.013	0.013	0.000	0.000	0.000
100	A	101	TRP	0	-0.031	-0.020	30.151	-0.007	-0.007	0.000	0.000	0.000
101	A	102	GLU	-1	-0.807	-0.888	32.475	0.080	0.080	0.000	0.000	0.000
102	A	103	SER	0	0.000	0.005	35.206	-0.007	-0.007	0.000	0.000	0.000
103	A	104	ALA	0	0.007	0.004	37.619	-0.005	-0.005	0.000	0.000	0.000
104	A	105	THR	0	-0.075	-0.072	39.054	-0.005	-0.005	0.000	0.000	0.000
105	A	106	GLY	0	0.033	0.002	38.925	-0.005	-0.005	0.000	0.000	0.000
106	A	107	LEU	0	-0.061	-0.010	37.921	-0.003	-0.003	0.000	0.000	0.000
107	A	108	THR	0	0.016	0.005	33.888	0.004	0.004	0.000	0.000	0.000
108	A	109	ALA	0	-0.034	-0.016	33.524	-0.004	-0.004	0.000	0.000	0.000
109	A	110	PHE	0	0.089	0.035	28.598	0.006	0.006	0.000	0.000	0.000
110	A	111	TRP	0	-0.063	-0.051	28.368	0.001	0.001	0.000	0.000	0.000
111	A	112	MET	0	0.054	0.046	27.811	0.000	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.779	-0.860	26.175	0.081	0.081	0.000	0.000	0.000
113	A	114	GLY	0	0.029	0.025	27.484	0.000	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.796	0.901	28.928	-0.075	-0.075	0.000	0.000	0.000
115	A	116	ARG	1	0.906	0.956	31.656	-0.069	-0.069	0.000	0.000	0.000
116	A	117	SER	0	0.009	0.007	33.758	-0.003	-0.003	0.000	0.000	0.000
117	A	118	LEU	0	-0.011	-0.015	35.867	0.003	0.003	0.000	0.000	0.000
118	A	119	HIS	0	0.029	0.014	36.238	-0.001	-0.001	0.000	0.000	0.000
119	A	120	GLN	0	-0.026	-0.017	38.310	-0.004	-0.004	0.000	0.000	0.000
120	A	121	VAL	0	-0.017	-0.018	39.272	0.004	0.004	0.000	0.000	0.000
121	A	122	TYR	0	-0.032	-0.035	34.674	-0.002	-0.002	0.000	0.000	0.000
122	A	123	ARG	1	0.846	0.925	36.762	-0.022	-0.022	0.000	0.000	0.000
123	A	124	LYS	1	0.947	0.970	38.778	-0.042	-0.042	0.000	0.000	0.000
124	A	125	GLY	0	-0.030	-0.007	40.272	-0.004	-0.004	0.000	0.000	0.000
125	A	126	TYR	0	-0.006	0.020	36.811	-0.001	-0.001	0.000	0.000	0.000
126	A	127	SER	0	-0.034	-0.029	34.384	0.007	0.007	0.000	0.000	0.000
127	A	128	ILE	0	-0.017	0.015	28.288	-0.006	-0.006	0.000	0.000	0.000
128	A	129	ARG	1	0.883	0.929	30.983	-0.019	-0.019	0.000	0.000	0.000
129	A	130	SER	0	0.009	0.018	26.933	0.001	0.001	0.000	0.000	0.000
130	A	131	GLY	0	-0.002	-0.016	25.865	-0.006	-0.006	0.000	0.000	0.000
131	A	132	GLY	0	0.051	0.035	25.536	-0.011	-0.011	0.000	0.000	0.000
132	A	133	THR	0	-0.096	-0.058	19.633	-0.001	-0.001	0.000	0.000	0.000
133	A	134	VAL	0	-0.013	0.002	19.237	-0.001	-0.001	0.000	0.000	0.000
134	A	135	VAL	0	-0.015	-0.011	18.984	-0.018	-0.018	0.000	0.000	0.000
135	A	136	LEU	0	-0.001	0.007	15.882	0.025	0.025	0.000	0.000	0.000
136	A	137	GLY	0	0.047	0.004	19.082	-0.033	-0.033	0.000	0.000	0.000
137	A	138	GLN	0	-0.018	-0.025	21.146	0.013	0.013	0.000	0.000	0.000
138	A	139	ASP	-1	-0.802	-0.915	23.844	-0.020	-0.020	0.000	0.000	0.000
139	A	140	PRO	0	-0.049	-0.027	23.988	-0.007	-0.007	0.000	0.000	0.000
140	A	141	ASP	-1	-0.851	-0.890	26.490	-0.025	-0.025	0.000	0.000	0.000
141	A	142	SER	0	-0.065	-0.034	28.300	-0.005	-0.005	0.000	0.000	0.000
142	A	143	TYR	0	-0.085	-0.035	25.453	-0.006	-0.006	0.000	0.000	0.000
143	A	144	VAL	0	-0.009	-0.011	29.031	0.005	0.005	0.000	0.000	0.000
144	A	145	GLY	0	-0.029	-0.011	29.214	0.001	0.001	0.000	0.000	0.000
145	A	146	SER	0	-0.097	-0.057	26.637	-0.010	-0.010	0.000	0.000	0.000
146	A	147	PHE	0	0.004	0.001	22.330	0.006	0.006	0.000	0.000	0.000
147	A	148	ASP	-1	-0.811	-0.910	27.601	-0.056	-0.056	0.000	0.000	0.000
148	A	149	VAL	0	0.027	0.010	27.929	0.000	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.930	-0.962	29.015	-0.055	-0.055	0.000	0.000	0.000
150	A	151	GLN	0	-0.081	-0.051	29.727	0.004	0.004	0.000	0.000	0.000
151	A	152	SER	0	-0.045	-0.029	24.792	0.002	0.002	0.000	0.000	0.000
152	A	153	PHE	0	-0.037	-0.015	20.004	0.008	0.008	0.000	0.000	0.000
153	A	154	VAL	0	-0.001	0.000	22.665	-0.016	-0.016	0.000	0.000	0.000
154	A	155	GLY	0	-0.009	0.011	21.294	0.018	0.018	0.000	0.000	0.000
155	A	156	GLU	-1	-0.877	-0.942	16.831	-0.077	-0.077	0.000	0.000	0.000
156	A	157	ILE	0	-0.001	-0.004	16.418	0.024	0.024	0.000	0.000	0.000
157	A	158	ALA	0	0.027	0.007	13.910	-0.025	-0.025	0.000	0.000	0.000
158	A	159	ASN	0	-0.011	-0.018	13.439	0.039	0.039	0.000	0.000	0.000
159	A	160	LEU	0	0.005	0.024	14.985	-0.005	-0.005	0.000	0.000	0.000
160	A	161	GLN	0	-0.068	-0.045	15.189	0.070	0.070	0.000	0.000	0.000
161	A	162	MET	0	-0.002	0.004	18.601	-0.045	-0.045	0.000	0.000	0.000
162	A	163	TRP	0	0.014	-0.011	21.279	0.023	0.023	0.000	0.000	0.000
163	A	164	ASP	-1	-0.740	-0.846	24.132	0.161	0.161	0.000	0.000	0.000
164	A	165	TYR	0	-0.015	0.000	25.676	-0.006	-0.006	0.000	0.000	0.000
165	A	166	VAL	0	0.018	0.031	28.449	0.005	0.005	0.000	0.000	0.000
166	A	167	LEU	0	-0.025	0.000	24.702	0.001	0.001	0.000	0.000	0.000
167	A	168	SER	0	0.005	-0.017	29.285	-0.012	-0.012	0.000	0.000	0.000
168	A	169	SER	0	0.028	-0.020	30.066	0.004	0.004	0.000	0.000	0.000
169	A	170	ALA	0	0.003	0.013	30.519	0.001	0.001	0.000	0.000	0.000
170	A	171	GLN	0	0.071	0.058	26.827	-0.004	-0.004	0.000	0.000	0.000
171	A	172	ILE	0	0.045	0.021	25.836	0.014	0.014	0.000	0.000	0.000
172	A	173	LYS	1	0.851	0.924	25.694	-0.094	-0.094	0.000	0.000	0.000
173	A	174	ALA	0	0.000	0.011	25.388	0.003	0.003	0.000	0.000	0.000
174	A	175	VAL	0	0.001	-0.008	20.451	0.017	0.017	0.000	0.000	0.000
175	A	176	TYR	0	-0.059	-0.044	21.342	0.011	0.011	0.000	0.000	0.000
176	A	177	TYR	0	-0.026	-0.029	22.651	-0.006	-0.006	0.000	0.000	0.000
177	A	178	ASN	0	0.014	0.002	17.481	0.030	0.030	0.000	0.000	0.000
178	A	179	GLN	0	0.018	0.008	20.893	0.006	0.006	0.000	0.000	0.000
179	A	180	ASP	-1	-0.888	-0.940	21.011	0.291	0.291	0.000	0.000	0.000
180	A	181	ASN	0	-0.049	-0.020	21.999	0.013	0.013	0.000	0.000	0.000
181	A	182	ARG	1	0.827	0.930	16.901	-0.387	-0.387	0.000	0.000	0.000
182	A	183	VAL	0	-0.017	-0.010	21.803	0.019	0.019	0.000	0.000	0.000
183	A	184	LYS	1	0.828	0.880	14.450	-0.652	-0.652	0.000	0.000	0.000
184	A	185	GLY	0	0.004	0.010	18.271	-0.031	-0.031	0.000	0.000	0.000
185	A	186	ASN	0	-0.048	-0.051	18.669	0.027	0.027	0.000	0.000	0.000
186	A	187	VAL	0	-0.044	-0.015	20.504	-0.010	-0.010	0.000	0.000	0.000
187	A	188	PHE	0	0.088	0.026	16.222	-0.012	-0.012	0.000	0.000	0.000
188	A	189	ASP	-1	-0.748	-0.839	14.294	0.628	0.628	0.000	0.000	0.000
189	A	190	TRP	0	0.036	0.019	10.915	0.091	0.091	0.000	0.000	0.000
190	A	191	ASP	-1	-0.825	-0.892	9.781	1.062	1.062	0.000	0.000	0.000
191	A	192	THR	0	-0.103	-0.081	8.776	0.590	0.590	0.000	0.000	0.000
192	A	193	ILE	0	-0.040	0.004	9.986	0.084	0.084	0.000	0.000	0.000
193	A	194	GLU	-1	-0.841	-0.906	8.794	0.485	0.485	0.000	0.000	0.000
194	A	195	TYR	0	-0.053	-0.044	5.509	-0.036	-0.036	0.000	0.000	0.000
195	A	196	ASP	-1	-0.819	-0.880	9.871	-0.472	-0.472	0.000	0.000	0.000
196	A	197	VAL	0	-0.021	-0.003	10.222	0.078	0.078	0.000	0.000	0.000
197	A	198	THR	0	-0.024	-0.014	12.636	-0.002	-0.002	0.000	0.000	0.000
198	A	199	GLY	0	0.056	0.034	15.792	0.032	0.032	0.000	0.000	0.000
199	A	200	ASN	0	-0.051	-0.029	15.876	-0.078	-0.078	0.000	0.000	0.000
200	A	201	VAL	0	-0.012	0.000	14.656	0.044	0.044	0.000	0.000	0.000
201	A	202	LEU	0	-0.022	0.001	12.612	-0.079	-0.079	0.000	0.000	0.000
202	A	203	VAL	0	0.026	0.014	7.567	0.083	0.083	0.000	0.000	0.000
203	A	204	VAL	0	-0.028	-0.008	9.067	-0.154	-0.154	0.000	0.000	0.000
204	A	205	PRO	0	0.009	-0.014	7.621	0.091	0.091	0.000	0.000	0.000
205	A	206	ASP	-1	-0.816	-0.879	9.320	0.105	0.105	0.000	0.000	0.000
206	A	207	ASN	0	-0.061	-0.013	11.779	0.006	0.006	0.000	0.000	0.000

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