FMO DATABASE

FMODB ID: Q1L9Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2559587.364995
FMO2-HF: Nuclear repulsion	2477528.054161
FMO2-HF: Total energy	-82059.310833
FMO2-MP2: Total energy	-82300.971952

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.
-5.354	-1.201	0.023	-1.802	-2.374	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 : -0.010 / q_NPA : -0.022

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	0.089	0.070	3.667	-4.408	-0.651	-0.006	-1.711	-2.039
4	A	4	LEU	0	0.065	0.028	4.768	-0.822	-0.753	-0.001	-0.007	-0.061
5	A	5	SER	0	-0.004	0.025	7.009	-0.308	-0.308	0.000	0.000	0.000
6	A	6	GLY	0	-0.005	-0.004	6.905	0.026	0.026	0.000	0.000	0.000
7	A	7	LYS	1	0.763	0.885	3.183	-2.034	-1.707	0.030	-0.084	-0.274
8	A	8	VAL	0	0.011	0.015	9.054	0.094	0.094	0.000	0.000	0.000
9	A	9	LEU	0	-0.020	-0.009	11.247	-0.106	-0.106	0.000	0.000	0.000
10	A	10	GLN	0	-0.046	-0.039	13.459	0.002	0.002	0.000	0.000	0.000
11	A	11	PHE	0	0.033	0.019	16.006	-0.042	-0.042	0.000	0.000	0.000
12	A	12	LYS	1	0.950	0.964	17.460	0.244	0.244	0.000	0.000	0.000
13	A	13	THR	0	-0.002	-0.003	21.035	0.008	0.008	0.000	0.000	0.000
14	A	14	ALA	0	0.027	0.024	23.448	-0.004	-0.004	0.000	0.000	0.000
15	A	15	THR	0	-0.053	-0.022	22.760	-0.009	-0.009	0.000	0.000	0.000
16	A	16	ASP	-1	-0.803	-0.897	25.409	-0.088	-0.088	0.000	0.000	0.000
17	A	17	ASN	0	0.043	0.003	21.693	0.009	0.009	0.000	0.000	0.000
18	A	18	SER	0	-0.051	-0.015	18.866	-0.022	-0.022	0.000	0.000	0.000
19	A	19	TYR	0	0.007	-0.003	18.111	0.020	0.020	0.000	0.000	0.000
20	A	20	VAL	0	0.001	0.002	13.308	-0.043	-0.043	0.000	0.000	0.000
21	A	21	LYS	1	0.932	0.988	15.122	0.011	0.011	0.000	0.000	0.000
22	A	22	LEU	0	-0.021	-0.015	13.883	-0.002	-0.002	0.000	0.000	0.000
23	A	23	TYR	0	-0.066	-0.059	12.903	-0.022	-0.022	0.000	0.000	0.000
24	A	24	PRO	0	-0.054	-0.020	15.900	0.062	0.062	0.000	0.000	0.000
25	A	25	GLU	-1	-0.847	-0.927	14.541	0.674	0.674	0.000	0.000	0.000
26	A	26	LYS	1	0.781	0.902	18.246	-0.262	-0.262	0.000	0.000	0.000
27	A	27	PRO	0	0.010	-0.008	22.013	-0.012	-0.012	0.000	0.000	0.000
28	A	28	LEU	0	0.027	0.019	22.250	0.004	0.004	0.000	0.000	0.000
29	A	29	SER	0	-0.050	-0.019	26.085	-0.019	-0.019	0.000	0.000	0.000
30	A	30	LEU	0	-0.009	-0.009	26.288	0.009	0.009	0.000	0.000	0.000
31	A	31	SER	0	0.014	0.013	30.439	-0.008	-0.008	0.000	0.000	0.000
32	A	32	ALA	0	0.019	-0.012	31.449	-0.008	-0.008	0.000	0.000	0.000
33	A	33	PHE	0	0.010	0.016	26.828	0.009	0.009	0.000	0.000	0.000
34	A	34	THR	0	-0.016	-0.018	25.612	-0.018	-0.018	0.000	0.000	0.000
35	A	35	LEU	0	0.013	0.019	21.443	0.021	0.021	0.000	0.000	0.000
36	A	36	CYS	0	-0.091	-0.042	21.661	-0.005	-0.005	0.000	0.000	0.000
37	A	37	MET	0	0.042	0.020	19.405	0.025	0.025	0.000	0.000	0.000
38	A	38	ARG	1	0.811	0.895	15.743	-0.079	-0.079	0.000	0.000	0.000
39	A	39	VAL	0	0.002	0.001	19.064	-0.011	-0.011	0.000	0.000	0.000
40	A	40	ALA	0	0.032	0.020	21.187	0.005	0.005	0.000	0.000	0.000
41	A	41	THR	0	-0.014	-0.034	22.318	-0.011	-0.011	0.000	0.000	0.000
42	A	42	GLU	-1	-0.877	-0.932	24.925	-0.051	-0.051	0.000	0.000	0.000
43	A	43	LEU	0	-0.043	-0.009	26.666	-0.002	-0.002	0.000	0.000	0.000
44	A	44	PRO	0	0.026	0.014	29.338	0.006	0.006	0.000	0.000	0.000
45	A	45	LEU	0	-0.037	-0.035	32.423	0.002	0.002	0.000	0.000	0.000
46	A	46	ASP	-1	-0.917	-0.949	34.255	-0.013	-0.013	0.000	0.000	0.000
47	A	47	ARG	1	0.829	0.912	27.886	0.040	0.040	0.000	0.000	0.000
48	A	48	GLU	-1	-0.915	-0.947	32.106	-0.006	-0.006	0.000	0.000	0.000
49	A	49	VAL	0	-0.013	-0.006	26.211	-0.007	-0.007	0.000	0.000	0.000
50	A	50	ILE	0	0.024	0.036	24.731	0.010	0.010	0.000	0.000	0.000
51	A	51	LEU	0	-0.081	-0.050	23.843	-0.005	-0.005	0.000	0.000	0.000
52	A	52	PHE	0	-0.006	-0.026	20.626	0.007	0.007	0.000	0.000	0.000
53	A	53	ALA	0	0.077	0.050	23.079	-0.003	-0.003	0.000	0.000	0.000
54	A	54	TYR	0	-0.073	-0.052	23.473	0.010	0.010	0.000	0.000	0.000
55	A	55	TYR	0	0.023	0.010	25.163	-0.002	-0.002	0.000	0.000	0.000
56	A	56	THR	0	-0.024	-0.020	26.395	0.004	0.004	0.000	0.000	0.000
57	A	57	PRO	0	-0.019	-0.021	28.826	-0.005	-0.005	0.000	0.000	0.000
58	A	58	ASP	-1	-0.886	-0.936	31.108	0.022	0.022	0.000	0.000	0.000
59	A	59	VAL	0	-0.061	-0.018	31.955	0.001	0.001	0.000	0.000	0.000
60	A	60	ASP	-1	-0.790	-0.898	30.511	0.023	0.023	0.000	0.000	0.000
61	A	61	GLU	-1	-0.819	-0.888	28.972	0.069	0.069	0.000	0.000	0.000
62	A	62	LEU	0	-0.040	-0.037	26.599	0.005	0.005	0.000	0.000	0.000
63	A	63	ASN	0	0.055	0.034	27.229	0.008	0.008	0.000	0.000	0.000
64	A	64	VAL	0	-0.039	-0.023	26.291	0.004	0.004	0.000	0.000	0.000
65	A	65	TRP	0	0.088	0.048	27.379	-0.005	-0.005	0.000	0.000	0.000
66	A	66	ARG	1	0.830	0.924	29.380	0.011	0.011	0.000	0.000	0.000
67	A	67	GLU	-1	-0.748	-0.852	31.026	0.009	0.009	0.000	0.000	0.000
68	A	68	ARG	1	1.023	1.008	34.410	0.004	0.004	0.000	0.000	0.000
69	A	69	ASP	-1	-0.854	-0.902	36.580	0.012	0.012	0.000	0.000	0.000
70	A	70	GLY	0	0.021	0.000	35.150	0.002	0.002	0.000	0.000	0.000
71	A	71	ARG	1	0.762	0.884	35.006	-0.016	-0.016	0.000	0.000	0.000
72	A	72	VAL	0	0.030	0.022	30.094	-0.003	-0.003	0.000	0.000	0.000
73	A	73	SER	0	-0.054	-0.050	31.963	0.003	0.003	0.000	0.000	0.000
74	A	74	LEU	0	-0.018	-0.009	29.977	0.004	0.004	0.000	0.000	0.000
75	A	75	TYR	0	-0.026	-0.024	31.615	-0.002	-0.002	0.000	0.000	0.000
76	A	76	ILE	0	-0.007	-0.010	31.757	0.006	0.006	0.000	0.000	0.000
77	A	77	GLN	0	-0.052	-0.036	33.126	-0.008	-0.008	0.000	0.000	0.000
78	A	78	SER	0	-0.023	-0.019	34.602	-0.005	-0.005	0.000	0.000	0.000
79	A	79	SER	0	0.127	0.087	34.657	0.002	0.002	0.000	0.000	0.000
80	A	80	LYS	1	0.875	0.925	36.051	-0.011	-0.011	0.000	0.000	0.000
81	A	81	ASP	-1	-0.973	-0.974	39.008	0.033	0.033	0.000	0.000	0.000
82	A	82	ALA	0	0.044	0.050	35.831	0.004	0.004	0.000	0.000	0.000
83	A	83	ALA	0	-0.014	0.012	35.769	-0.001	-0.001	0.000	0.000	0.000
84	A	84	PHE	0	0.009	-0.004	35.588	0.002	0.002	0.000	0.000	0.000
85	A	85	PHE	0	-0.007	-0.006	34.582	0.001	0.001	0.000	0.000	0.000
86	A	86	ARG	1	0.878	0.930	35.875	-0.019	-0.019	0.000	0.000	0.000
87	A	87	LEU	0	-0.042	-0.016	31.494	0.001	0.001	0.000	0.000	0.000
88	A	88	PRO	0	-0.016	-0.021	33.053	-0.004	-0.004	0.000	0.000	0.000
89	A	89	PRO	0	0.013	0.008	32.532	0.002	0.002	0.000	0.000	0.000
90	A	90	LEU	0	0.036	0.027	26.537	0.003	0.003	0.000	0.000	0.000
91	A	91	SER	0	-0.018	-0.018	27.552	-0.005	-0.005	0.000	0.000	0.000
92	A	92	THR	0	0.044	0.007	25.612	0.003	0.003	0.000	0.000	0.000
93	A	93	LEU	0	-0.045	-0.012	24.283	-0.001	-0.001	0.000	0.000	0.000
94	A	94	GLN	0	-0.015	-0.013	18.977	-0.002	-0.002	0.000	0.000	0.000
95	A	95	THR	0	-0.005	0.007	23.018	0.003	0.003	0.000	0.000	0.000
96	A	96	HIS	0	-0.028	-0.007	21.119	-0.001	-0.001	0.000	0.000	0.000
97	A	97	LEU	0	0.015	0.004	23.561	-0.006	-0.006	0.000	0.000	0.000
98	A	99	VAL	0	0.027	0.018	26.355	-0.013	-0.013	0.000	0.000	0.000
99	A	100	ALA	0	-0.014	-0.005	27.939	0.014	0.014	0.000	0.000	0.000
100	A	101	TRP	0	-0.024	-0.022	30.453	-0.007	-0.007	0.000	0.000	0.000
101	A	102	GLU	-1	-0.865	-0.929	32.572	0.098	0.098	0.000	0.000	0.000
102	A	103	SER	0	-0.006	-0.015	35.270	-0.008	-0.008	0.000	0.000	0.000
103	A	104	ALA	0	0.003	0.002	37.335	-0.006	-0.006	0.000	0.000	0.000
104	A	105	THR	0	-0.035	-0.030	39.307	-0.006	-0.006	0.000	0.000	0.000
105	A	106	GLY	0	0.049	0.015	38.512	-0.005	-0.005	0.000	0.000	0.000
106	A	107	LEU	0	-0.066	-0.003	38.307	-0.003	-0.003	0.000	0.000	0.000
107	A	108	THR	0	0.016	0.004	33.729	0.006	0.006	0.000	0.000	0.000
108	A	109	ALA	0	-0.037	-0.020	33.709	-0.006	-0.006	0.000	0.000	0.000
109	A	110	PHE	0	0.094	0.040	28.702	0.006	0.006	0.000	0.000	0.000
110	A	111	TRP	0	-0.072	-0.052	28.700	-0.001	-0.001	0.000	0.000	0.000
111	A	112	MET	0	0.052	0.035	28.383	0.002	0.002	0.000	0.000	0.000
112	A	113	ASP	-1	-0.847	-0.918	26.476	0.066	0.066	0.000	0.000	0.000
113	A	114	GLY	0	-0.004	-0.005	27.930	-0.001	-0.001	0.000	0.000	0.000
114	A	115	ARG	1	0.818	0.900	29.302	-0.062	-0.062	0.000	0.000	0.000
115	A	116	ARG	1	0.914	0.973	32.447	-0.071	-0.071	0.000	0.000	0.000
116	A	117	SER	0	0.010	0.018	34.143	-0.004	-0.004	0.000	0.000	0.000
117	A	118	LEU	0	-0.019	-0.028	36.240	0.004	0.004	0.000	0.000	0.000
118	A	119	HIS	0	0.024	0.004	36.344	0.000	0.000	0.000	0.000	0.000
119	A	120	GLN	0	-0.032	-0.018	38.647	-0.005	-0.005	0.000	0.000	0.000
120	A	121	VAL	0	-0.013	-0.009	39.414	0.004	0.004	0.000	0.000	0.000
121	A	122	TYR	0	-0.015	-0.047	34.957	-0.002	-0.002	0.000	0.000	0.000
122	A	123	ARG	1	0.899	0.967	36.927	-0.039	-0.039	0.000	0.000	0.000
123	A	124	LYS	1	0.972	0.976	38.802	-0.049	-0.049	0.000	0.000	0.000
124	A	125	GLY	0	-0.043	-0.021	40.292	-0.004	-0.004	0.000	0.000	0.000
125	A	126	TYR	0	-0.016	0.016	36.954	-0.001	-0.001	0.000	0.000	0.000
126	A	127	SER	0	-0.028	-0.013	34.838	0.006	0.006	0.000	0.000	0.000
127	A	128	ILE	0	-0.008	0.006	28.570	-0.006	-0.006	0.000	0.000	0.000
128	A	129	ARG	1	0.894	0.933	31.293	-0.049	-0.049	0.000	0.000	0.000
129	A	130	SER	0	-0.006	0.017	27.049	-0.002	-0.002	0.000	0.000	0.000
130	A	131	GLY	0	0.019	-0.001	25.809	-0.009	-0.009	0.000	0.000	0.000
131	A	132	GLY	0	0.051	0.033	25.604	-0.010	-0.010	0.000	0.000	0.000
132	A	133	THR	0	-0.088	-0.057	20.165	0.011	0.011	0.000	0.000	0.000
133	A	134	VAL	0	-0.010	0.002	19.453	-0.007	-0.007	0.000	0.000	0.000
134	A	135	VAL	0	-0.007	-0.007	19.212	-0.005	-0.005	0.000	0.000	0.000
135	A	136	LEU	0	-0.016	-0.003	16.011	0.015	0.015	0.000	0.000	0.000
136	A	137	GLY	0	0.046	0.000	19.391	-0.028	-0.028	0.000	0.000	0.000
137	A	138	GLN	0	-0.029	-0.031	21.371	0.003	0.003	0.000	0.000	0.000
138	A	139	ASP	-1	-0.797	-0.901	24.394	0.011	0.011	0.000	0.000	0.000
139	A	140	PRO	0	-0.052	-0.036	24.212	-0.007	-0.007	0.000	0.000	0.000
140	A	141	ASP	-1	-0.874	-0.931	26.604	0.000	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.044	-0.013	28.856	-0.005	-0.005	0.000	0.000	0.000
142	A	143	TYR	0	-0.063	-0.017	25.624	-0.005	-0.005	0.000	0.000	0.000
143	A	144	VAL	0	-0.019	-0.016	29.276	0.005	0.005	0.000	0.000	0.000
144	A	145	GLY	0	-0.044	-0.022	29.299	-0.001	-0.001	0.000	0.000	0.000
145	A	146	SER	0	-0.073	-0.038	27.064	-0.008	-0.008	0.000	0.000	0.000
146	A	147	PHE	0	-0.017	-0.008	22.773	0.006	0.006	0.000	0.000	0.000
147	A	148	ASP	-1	-0.813	-0.908	27.867	-0.039	-0.039	0.000	0.000	0.000
148	A	149	VAL	0	-0.003	-0.005	27.972	-0.001	-0.001	0.000	0.000	0.000
149	A	150	ASP	-1	-0.925	-0.949	29.169	-0.047	-0.047	0.000	0.000	0.000
150	A	151	GLN	0	-0.051	-0.039	29.809	0.004	0.004	0.000	0.000	0.000
151	A	152	SER	0	-0.049	-0.026	24.826	0.002	0.002	0.000	0.000	0.000
152	A	153	PHE	0	-0.044	-0.021	20.040	0.007	0.007	0.000	0.000	0.000
153	A	154	VAL	0	-0.013	-0.002	22.596	-0.016	-0.016	0.000	0.000	0.000
154	A	155	GLY	0	-0.009	0.004	21.319	0.017	0.017	0.000	0.000	0.000
155	A	156	GLU	-1	-0.898	-0.954	17.182	-0.127	-0.127	0.000	0.000	0.000
156	A	157	ILE	0	-0.004	-0.003	16.515	0.029	0.029	0.000	0.000	0.000
157	A	158	ALA	0	0.025	0.008	13.990	-0.023	-0.023	0.000	0.000	0.000
158	A	159	ASN	0	-0.020	-0.015	13.902	0.022	0.022	0.000	0.000	0.000
159	A	160	LEU	0	-0.005	0.014	15.329	-0.012	-0.012	0.000	0.000	0.000
160	A	161	GLN	0	-0.047	-0.030	15.480	0.051	0.051	0.000	0.000	0.000
161	A	162	MET	0	-0.010	-0.007	18.821	-0.046	-0.046	0.000	0.000	0.000
162	A	163	TRP	0	0.009	-0.003	21.363	0.026	0.026	0.000	0.000	0.000
163	A	164	ASP	-1	-0.812	-0.905	24.104	0.181	0.181	0.000	0.000	0.000
164	A	165	TYR	0	-0.011	-0.002	25.638	-0.007	-0.007	0.000	0.000	0.000
165	A	166	VAL	0	0.010	0.021	28.428	0.006	0.006	0.000	0.000	0.000
166	A	167	LEU	0	-0.019	0.002	25.015	-0.001	-0.001	0.000	0.000	0.000
167	A	168	SER	0	0.029	0.016	29.574	-0.012	-0.012	0.000	0.000	0.000
168	A	169	SER	0	0.048	-0.009	30.476	0.003	0.003	0.000	0.000	0.000
169	A	170	ALA	0	-0.017	-0.003	30.805	0.001	0.001	0.000	0.000	0.000
170	A	171	GLN	0	0.047	0.023	27.430	-0.001	-0.001	0.000	0.000	0.000
171	A	172	ILE	0	0.062	0.030	26.375	0.013	0.013	0.000	0.000	0.000
172	A	173	LYS	1	0.919	0.951	26.063	-0.085	-0.085	0.000	0.000	0.000
173	A	174	ALA	0	0.005	0.017	25.779	0.000	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.000	0.003	20.767	0.015	0.015	0.000	0.000	0.000
175	A	176	TYR	0	-0.038	-0.009	21.862	0.006	0.006	0.000	0.000	0.000
176	A	177	TYR	0	-0.041	-0.034	23.327	-0.008	-0.008	0.000	0.000	0.000
177	A	178	ASN	0	-0.015	0.000	17.566	0.021	0.021	0.000	0.000	0.000
178	A	179	GLN	0	-0.036	-0.024	21.440	-0.008	-0.008	0.000	0.000	0.000
179	A	180	ASP	-1	-0.878	-0.944	21.287	0.258	0.258	0.000	0.000	0.000
180	A	181	ASN	0	-0.053	-0.026	22.227	0.022	0.022	0.000	0.000	0.000
181	A	182	ARG	1	0.885	0.964	16.339	-0.378	-0.378	0.000	0.000	0.000
182	A	183	VAL	0	-0.016	-0.008	22.026	0.020	0.020	0.000	0.000	0.000
183	A	184	LYS	1	0.956	0.969	15.477	-0.551	-0.551	0.000	0.000	0.000
184	A	185	GLY	0	0.023	0.012	18.796	-0.025	-0.025	0.000	0.000	0.000
185	A	186	ASN	0	-0.046	-0.037	18.702	0.040	0.040	0.000	0.000	0.000
186	A	187	VAL	0	-0.022	-0.005	20.742	-0.002	-0.002	0.000	0.000	0.000
187	A	188	PHE	0	0.060	0.020	16.358	0.004	0.004	0.000	0.000	0.000
188	A	189	ASP	-1	-0.757	-0.873	14.465	0.645	0.645	0.000	0.000	0.000
189	A	190	TRP	0	0.010	0.002	11.099	0.117	0.117	0.000	0.000	0.000
190	A	191	ASP	-1	-0.914	-0.974	9.836	0.920	0.920	0.000	0.000	0.000
191	A	192	THR	0	-0.119	-0.080	8.851	0.506	0.506	0.000	0.000	0.000
192	A	193	ILE	0	0.008	0.032	10.337	0.058	0.058	0.000	0.000	0.000
193	A	194	GLU	-1	-0.923	-0.950	9.883	0.835	0.835	0.000	0.000	0.000
194	A	195	TYR	0	-0.060	-0.046	6.783	-0.283	-0.283	0.000	0.000	0.000
195	A	196	ASP	-1	-0.845	-0.928	10.029	-0.318	-0.318	0.000	0.000	0.000
196	A	197	VAL	0	-0.060	-0.015	11.046	0.062	0.062	0.000	0.000	0.000
197	A	198	THR	0	0.016	0.018	12.935	-0.035	-0.035	0.000	0.000	0.000
198	A	199	GLY	0	0.012	0.002	16.062	0.023	0.023	0.000	0.000	0.000
199	A	200	ASN	0	-0.033	-0.024	15.865	-0.089	-0.089	0.000	0.000	0.000
200	A	201	VAL	0	-0.005	0.007	14.165	0.038	0.038	0.000	0.000	0.000
201	A	202	LEU	0	-0.024	-0.007	12.378	-0.081	-0.081	0.000	0.000	0.000
202	A	203	VAL	0	0.021	0.014	6.986	0.096	0.096	0.000	0.000	0.000
203	A	204	VAL	0	-0.042	-0.017	8.859	-0.201	-0.201	0.000	0.000	0.000
204	A	205	PRO	0	0.000	-0.016	8.472	0.101	0.101	0.000	0.000	0.000
205	A	206	ASP	-1	-0.770	-0.861	9.816	0.057	0.057	0.000	0.000	0.000
206	A	207	ASN	0	-0.060	-0.017	12.054	0.001	0.001	0.000	0.000	0.000

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