FMO DATABASE

FMODB ID: 4LLNN

Calculation Name: 3I82-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I82

Chain ID: A

ChEMBL ID:

UniProt ID: P76541

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	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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2240329.094308
FMO2-HF: Nuclear repulsion	2161303.499645
FMO2-HF: Total energy	-79025.594663
FMO2-MP2: Total energy	-79255.301113

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.
-31.036	-32.609	26.89	-12.663	-12.657	-0.053

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 : -0.049 / q_NPA : -0.028

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	-0.047	-0.037	3.517	-1.991	-0.628	0.015	-0.609	-0.769	0.001
4	A	5	ASP	-1	-0.858	-0.904	1.918	-19.055	-17.899	9.231	-5.616	-4.770	-0.066
5	A	6	LEU	0	-0.054	-0.039	4.599	1.295	1.376	-0.001	-0.013	-0.068	0.000
6	A	7	ILE	0	-0.001	0.004	7.783	0.169	0.169	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.790	0.888	9.172	0.333	0.333	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.014	0.021	11.863	0.098	0.098	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.060	-0.069	15.051	-0.041	-0.041	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.008	-0.006	18.245	0.011	0.011	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.024	-0.018	20.946	0.006	0.006	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.050	-0.036	23.334	0.006	0.006	0.000	0.000	0.000	0.000
13	A	14	MET	0	0.053	0.046	27.022	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.824	0.904	29.417	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.044	0.024	33.269	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.026	0.005	36.077	0.002	0.002	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.011	-0.006	39.368	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.027	0.014	41.786	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.030	-0.003	40.953	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.002	0.000	43.642	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.046	0.005	46.358	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.868	-0.916	48.882	0.010	0.010	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.046	0.015	39.047	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.019	-0.002	43.928	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.841	0.922	44.999	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.817	-0.904	43.812	0.012	0.012	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.025	-0.006	38.636	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.763	0.872	41.435	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.005	0.016	40.125	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.067	0.034	41.940	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.025	-0.005	44.873	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	HIS	0	-0.057	-0.037	41.899	0.003	0.003	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.012	0.023	39.633	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.860	0.911	43.306	0.012	0.012	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.024	-0.008	40.266	0.003	0.003	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.012	-0.002	36.420	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.008	0.001	33.792	0.003	0.003	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.047	-0.026	32.067	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.029	-0.003	25.341	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.020	0.009	25.481	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.045	0.021	20.438	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.811	-0.872	16.965	0.128	0.128	0.000	0.000	0.000	0.000
43	A	44	SER	0	0.034	0.025	15.925	0.013	0.013	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.749	-0.838	17.967	0.012	0.012	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.775	-0.882	19.096	-0.059	-0.059	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.020	0.002	15.672	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	48	THR	0	0.000	-0.018	19.072	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.037	-0.045	22.158	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.002	0.001	19.573	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.002	0.007	22.007	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.004	-0.009	23.851	0.003	0.003	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.752	-0.884	26.639	-0.095	-0.095	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.838	-0.913	25.434	-0.145	-0.145	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.017	0.005	27.519	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.085	-0.053	29.668	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.761	0.901	27.381	0.134	0.134	0.000	0.000	0.000	0.000
57	A	58	GLN	0	-0.107	-0.061	28.746	0.004	0.004	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.007	0.012	32.111	0.003	0.003	0.000	0.000	0.000	0.000
59	A	60	MET	0	-0.054	-0.029	34.927	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.053	-0.038	33.017	0.007	0.007	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.848	-0.929	34.963	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.005	0.001	30.528	0.004	0.004	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.045	-0.008	33.647	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.007	-0.017	32.264	0.003	0.003	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.031	0.004	29.899	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.782	0.897	28.773	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.069	0.025	23.715	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.084	-0.036	24.758	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	TYR	0	0.006	-0.014	24.595	0.005	0.005	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.025	-0.011	23.374	0.006	0.006	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.068	0.053	20.443	0.031	0.031	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.007	-0.005	17.971	0.010	0.010	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.052	-0.023	17.039	0.006	0.006	0.000	0.000	0.000	0.000
74	A	75	HIS	0	-0.091	-0.060	19.009	0.029	0.029	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.036	0.043	22.489	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.047	-0.031	24.394	0.005	0.005	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.021	-0.028	26.327	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.037	0.017	23.159	0.002	0.002	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.014	0.005	23.422	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.035	0.002	25.854	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.031	0.028	21.601	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.816	-0.920	18.765	0.179	0.179	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.009	0.016	22.075	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.080	-0.022	24.842	0.003	0.003	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.009	0.010	26.759	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.071	-0.035	29.370	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.054	0.037	30.045	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.003	-0.008	33.750	0.004	0.004	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.078	0.016	37.213	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	91	PRO	0	0.005	0.005	39.321	0.004	0.004	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.011	0.001	41.254	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	PRO	0	0.019	-0.014	39.515	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.043	-0.006	38.092	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.817	-0.913	36.790	-0.053	-0.053	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.011	0.006	35.097	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.905	0.956	33.458	0.019	0.019	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.080	0.048	32.087	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.033	0.016	31.138	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.016	-0.031	29.116	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.915	-0.959	27.555	-0.055	-0.055	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.021	-0.007	26.526	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	103	MET	0	-0.043	-0.016	24.948	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.005	-0.001	23.150	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.008	0.004	21.673	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	106	HIS	0	-0.027	-0.021	20.624	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.008	0.013	18.774	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.923	-0.964	17.118	-0.098	-0.098	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.094	-0.059	16.133	-0.075	-0.075	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.034	0.037	17.538	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.043	-0.023	15.888	-0.058	-0.058	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.024	-0.002	11.717	0.038	0.038	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.038	0.022	11.779	-0.067	-0.067	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.073	-0.041	8.214	0.105	0.105	0.000	0.000	0.000	0.000
114	A	115	TRP	0	0.041	0.030	3.813	0.161	0.535	0.001	-0.065	-0.310	0.000
115	A	116	ALA	0	-0.010	-0.017	6.779	-0.808	-0.808	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.017	-0.051	6.026	0.036	0.036	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.846	-0.929	2.138	-3.294	-1.262	3.999	-3.252	-2.780	-0.017
118	A	119	ALA	0	-0.067	-0.025	3.043	2.797	2.217	-0.014	1.013	-0.420	-0.001
119	A	120	GLN	0	-0.070	-0.045	1.928	-10.838	-16.837	13.659	-4.121	-3.540	0.030
120	A	121	ASP	-1	-0.870	-0.889	6.498	0.450	0.450	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.011	-0.014	9.185	-0.299	-0.299	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.021	-0.006	9.360	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	PHE	0	-0.025	-0.021	9.281	0.004	0.004	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.001	0.011	12.573	-0.068	-0.068	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.028	0.010	14.762	0.039	0.039	0.000	0.000	0.000	0.000
126	A	127	HIS	0	0.020	0.016	16.444	-0.090	-0.090	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.004	-0.013	18.372	0.035	0.035	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.001	0.016	21.612	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.009	-0.016	24.285	0.018	0.018	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.910	0.957	26.019	0.116	0.116	0.000	0.000	0.000	0.000
131	A	132	THR	0	0.009	0.005	28.254	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.029	0.007	29.695	0.002	0.002	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.016	0.012	31.547	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	TYR	0	-0.021	0.016	27.178	0.008	0.008	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.043	0.004	25.425	0.005	0.005	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.042	-0.034	29.944	0.005	0.005	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.034	-0.021	33.256	0.006	0.006	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.085	-0.051	31.069	0.009	0.009	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.041	-0.034	33.634	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.045	0.025	34.258	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.020	-0.003	29.537	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.014	-0.020	33.541	0.009	0.009	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.029	-0.020	34.174	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.023	-0.011	32.991	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.827	-0.890	32.163	-0.102	-0.102	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.054	-0.031	27.650	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	148	MET	0	0.000	0.012	24.668	0.015	0.015	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.030	-0.015	22.204	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	150	TYR	0	-0.052	-0.069	20.679	0.021	0.021	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.012	0.000	19.183	-0.036	-0.036	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.017	0.006	17.512	0.032	0.032	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.022	0.013	16.124	-0.037	-0.037	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.055	0.033	15.330	0.003	0.003	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.010	-0.004	18.340	-0.033	-0.033	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.030	0.008	20.007	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.788	-0.932	15.343	0.092	0.092	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.006	0.024	18.345	-0.041	-0.041	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.020	-0.024	20.172	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	160	TYR	0	-0.094	-0.062	18.864	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.052	0.024	19.420	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.020	-0.019	20.227	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.843	-0.902	23.507	-0.082	-0.082	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.033	0.013	21.343	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.018	-0.003	21.768	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.026	-0.015	23.306	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.750	0.869	26.071	0.092	0.092	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.073	-0.039	23.183	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.034	-0.023	24.911	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.952	-0.968	26.957	-0.107	-0.107	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.030	-0.024	26.027	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.012	-0.006	29.286	0.011	0.011	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.007	-0.005	27.839	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.032	0.004	30.226	0.009	0.009	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.015	-0.016	28.397	0.008	0.008	0.000	0.000	0.000	0.000
175	A	176	TYR	0	0.008	-0.008	25.379	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.005	0.017	25.786	0.007	0.007	0.000	0.000	0.000	0.000
177	A	178	PRO	0	0.021	0.026	25.878	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	PRO	0	-0.028	0.022	23.933	0.006	0.006	0.000	0.000	0.000	0.000
179	A	180	PRO	0	-0.072	-0.033	24.945	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.069	0.014	22.609	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.836	-0.920	25.383	0.062	0.062	0.000	0.000	0.000	0.000
182	A	183	THR	0	0.020	-0.007	20.272	0.016	0.016	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.114	-0.052	20.660	0.017	0.017	0.000	0.000	0.000	0.000
184	A	185	TYR	0	0.029	0.025	15.207	0.013	0.013	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.065	-0.057	20.727	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.060	0.016	21.036	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.005	-0.007	22.991	0.010	0.010	0.000	0.000	0.000	0.000
188	A	189	PHE	0	-0.026	0.007	23.842	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.008	-0.005	24.447	0.009	0.009	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.052	0.026	27.142	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.068	0.020	29.697	0.002	0.002	0.000	0.000	0.000	0.000
192	A	193	SER	0	0.013	0.014	29.601	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	194	GLN	0	0.027	0.014	25.174	-0.022	-0.022	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.007	0.000	24.557	-0.019	-0.019	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.013	0.015	24.055	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	197	CYS	0	0.014	0.011	24.119	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.927	0.960	15.165	0.511	0.511	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.020	-0.011	19.622	-0.034	-0.034	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.034	0.021	20.554	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	201	CYS	0	-0.042	-0.015	17.488	0.006	0.006	0.000	0.000	0.000	0.000
201	A	202	ASN	0	-0.009	0.007	15.912	-0.069	-0.069	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.057	0.030	16.384	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	204	PHE	0	-0.029	-0.004	16.404	0.014	0.014	0.000	0.000	0.000	0.000
204	A	205	THR	0	-0.007	-0.018	11.807	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.913	-0.961	13.681	-0.517	-0.517	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.006	0.005	15.025	0.028	0.028	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.027	0.004	12.287	0.056	0.056	0.000	0.000	0.000	0.000
208	A	209	LEU	0	0.014	0.003	8.884	0.048	0.048	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.957	-0.953	12.022	-0.123	-0.123	0.000	0.000	0.000	0.000
210	A	211	ILE	0	-0.018	0.007	14.840	0.047	0.047	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.007	-0.003	9.986	0.058	0.058	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.838	0.919	10.246	0.459	0.459	0.000	0.000	0.000	0.000
213	A	214	ASN	0	-0.061	-0.034	12.044	0.076	0.076	0.000	0.000	0.000	0.000
214	A	215	PRO	0	0.040	0.030	14.341	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.054	-0.032	16.980	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	217	GLN	0	-0.015	0.008	19.722	-0.005	-0.005	0.000	0.000	0.000	0.000

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