FMO DATABASE

FMODB ID: M9N5Z

Calculation Name: 3B02-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B02

Chain ID: A

ChEMBL ID:

UniProt ID: Q53W63

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2209831.59455
FMO2-HF: Nuclear repulsion	2132915.397391
FMO2-HF: Total energy	-76916.197159
FMO2-MP2: Total energy	-77143.411639

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:MET)

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

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.
-19.689	-16.034	21.662	-9.062	-16.253	-0.039

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : 0.019

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	3	ARG	1	0.846	0.904	3.714	0.250	2.662	-0.011	-1.157	-1.244	0.003
4	A	4	PHE	0	0.015	0.004	5.373	-0.353	-0.314	-0.001	-0.004	-0.034	0.000
5	A	5	ALA	0	0.065	0.045	8.833	0.162	0.162	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.729	0.824	12.016	0.042	0.042	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.759	0.864	14.920	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.848	-0.911	11.022	-0.699	-0.699	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.025	-0.025	14.274	0.082	0.082	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.066	-0.032	8.956	-0.073	-0.073	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.043	-0.013	11.517	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.010	-0.006	14.316	0.044	0.044	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.862	0.918	18.162	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.002	-0.003	20.927	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.873	-0.929	16.395	-0.205	-0.205	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.802	-0.871	16.542	-0.059	-0.059	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.001	0.014	15.421	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.778	0.843	12.609	0.164	0.164	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.033	-0.015	7.860	0.067	0.067	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.008	0.036	10.999	-0.040	-0.040	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.037	0.001	6.557	0.022	0.022	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.764	0.841	4.411	-1.443	-1.379	-0.001	-0.005	-0.057	0.000
23	A	23	LEU	0	-0.007	0.013	6.192	0.695	0.821	-0.001	-0.004	-0.120	0.000
24	A	24	GLU	-1	-0.802	-0.869	2.364	-2.065	-0.800	2.554	-1.423	-2.395	-0.011
25	A	25	GLU	-1	-0.821	-0.894	5.675	-0.305	-0.305	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.024	0.008	8.151	0.017	0.017	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.009	-0.016	11.369	0.040	0.040	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.002	0.004	11.103	-0.050	-0.050	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.756	0.836	14.150	-0.042	-0.042	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.021	0.018	16.373	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.025	-0.022	18.538	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.745	-0.848	21.587	0.024	0.024	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.017	-0.006	24.547	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.026	-0.008	27.106	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.006	-0.015	30.768	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.825	-0.870	33.696	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.011	0.010	31.809	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.806	0.873	30.607	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.003	0.009	22.759	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.013	-0.010	25.913	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.017	0.009	21.456	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.014	0.020	22.473	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.798	0.849	16.427	-0.271	-0.271	0.000	0.000	0.000	0.000
44	A	44	HIS	0	0.038	0.041	18.176	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.033	-0.015	12.316	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.050	0.006	13.530	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.001	-0.005	9.569	0.079	0.079	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.006	0.001	8.888	-0.139	-0.139	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.799	-0.853	9.946	0.402	0.402	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.009	-0.006	9.810	0.193	0.193	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.008	0.000	9.250	-0.126	-0.126	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.105	0.056	11.979	0.061	0.061	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.808	-0.891	13.974	0.274	0.274	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.728	-0.875	16.491	0.136	0.136	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.001	0.012	14.361	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.094	-0.057	16.126	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.926	-0.965	18.333	0.111	0.111	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.024	0.034	20.832	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.827	0.889	20.310	-0.081	-0.081	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.007	0.009	19.440	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.050	-0.020	12.382	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.828	0.892	18.971	-0.068	-0.068	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.021	-0.020	19.454	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.041	0.024	18.112	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.010	0.010	14.046	0.036	0.036	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.762	-0.870	14.857	-0.048	-0.048	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.037	0.025	11.811	0.076	0.076	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.019	0.001	13.629	-0.047	-0.047	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.024	-0.030	12.190	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.844	-0.919	10.664	-0.261	-0.261	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.001	0.020	8.816	0.104	0.104	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.019	-0.006	2.481	-0.025	-1.711	5.161	-1.102	-2.373	0.000
73	A	73	VAL	0	0.024	0.018	4.269	-0.034	0.617	0.011	-0.205	-0.457	0.000
74	A	74	GLN	0	0.072	0.025	2.139	-14.689	-13.222	13.858	-6.058	-9.268	-0.032
75	A	75	GLY	0	-0.003	-0.003	3.452	-1.402	-2.085	0.092	0.896	-0.305	0.001
76	A	76	LEU	0	-0.044	-0.034	5.395	0.571	0.571	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.858	-0.933	8.191	0.034	0.034	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.035	-0.029	10.973	0.054	0.054	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.898	0.943	14.039	-0.177	-0.177	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.031	0.032	12.695	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.069	-0.015	12.817	0.093	0.093	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.739	-0.870	14.948	0.383	0.383	0.000	0.000	0.000	0.000
83	A	83	HIS	0	0.028	0.014	16.944	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.840	-0.913	14.835	0.383	0.383	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.067	-0.031	12.834	0.015	0.015	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.051	0.026	14.004	0.011	0.011	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.001	0.003	16.941	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.769	0.854	11.846	-0.497	-0.497	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.010	0.012	13.217	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.023	0.017	15.158	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.943	0.966	17.542	-0.256	-0.256	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.028	-0.017	14.105	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.064	0.026	16.304	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.008	0.009	18.342	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.893	0.944	16.466	-0.303	-0.303	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.002	-0.016	14.810	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	97	MET	0	0.007	0.020	19.639	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.843	0.901	22.027	-0.191	-0.191	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.793	0.866	15.993	-0.326	-0.326	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.018	-0.002	22.576	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	101	GLN	0	0.055	0.031	24.212	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.004	0.003	26.449	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.054	-0.043	25.040	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.881	-0.962	27.101	0.088	0.088	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.011	0.019	29.617	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	106	HIS	0	-0.035	-0.003	28.349	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.059	-0.032	28.295	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.061	-0.037	31.941	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.047	-0.018	34.363	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.032	0.014	35.916	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.852	-0.941	37.603	0.029	0.029	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.030	-0.002	34.132	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.702	0.786	35.294	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.069	0.049	35.711	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.807	0.907	32.375	-0.038	-0.038	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.011	-0.014	31.160	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.000	0.008	30.785	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.816	0.897	29.617	-0.062	-0.062	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.016	-0.026	22.399	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.022	-0.022	26.083	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.006	0.000	26.713	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.009	0.000	20.665	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.001	-0.008	21.097	0.014	0.014	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.012	-0.006	21.822	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.938	-0.942	21.817	0.124	0.124	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.055	-0.043	17.776	0.032	0.032	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.024	-0.022	13.629	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.001	0.017	16.286	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.056	-0.019	18.811	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.013	0.002	20.059	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.957	0.973	22.395	-0.046	-0.046	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.796	-0.877	25.310	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.941	0.958	28.117	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.037	-0.007	31.452	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.042	0.023	30.777	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.004	-0.003	25.741	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.018	-0.015	22.340	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.048	0.029	23.293	0.009	0.009	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.053	-0.028	20.359	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.004	0.011	21.397	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.045	-0.049	23.778	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	142	HIS	0	0.003	-0.041	26.251	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.800	-0.881	26.600	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.730	-0.807	21.093	0.016	0.016	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.037	0.017	25.197	0.011	0.011	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.015	0.023	27.801	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.809	-0.898	25.423	0.021	0.021	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.014	0.004	24.842	0.009	0.009	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.019	-0.034	26.812	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.045	0.037	30.329	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.037	-0.018	32.265	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.044	0.021	33.285	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.886	0.900	31.225	0.018	0.018	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.830	-0.876	33.083	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.012	-0.004	36.669	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.023	0.018	31.145	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.044	-0.035	34.538	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.841	0.900	35.648	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.044	0.021	36.687	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.050	0.023	31.413	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.076	-0.017	35.878	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.780	-0.854	38.916	0.010	0.010	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.060	0.022	35.304	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.836	0.897	34.214	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.809	0.902	38.529	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.827	-0.888	41.447	0.018	0.018	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.006	0.013	39.883	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.007	0.008	36.800	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.015	-0.003	33.021	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.029	0.013	33.290	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.007	0.004	31.082	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.013	0.010	30.105	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.006	-0.010	26.776	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.939	0.969	21.487	0.066	0.066	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.882	0.971	24.071	0.013	0.013	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.016	0.002	26.433	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.062	-0.052	28.057	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.014	-0.015	27.582	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.044	-0.015	31.608	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.792	-0.891	34.947	0.034	0.034	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.000	-0.012	30.571	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.109	0.057	33.953	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.080	-0.044	36.710	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.005	-0.007	31.804	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.897	-0.956	32.925	0.064	0.064	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.819	0.911	35.099	-0.035	-0.035	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.851	-0.895	36.695	0.030	0.030	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.007	0.003	33.230	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.010	0.022	35.219	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.046	-0.033	32.866	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.044	0.015	28.983	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.005	-0.009	25.546	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.831	-0.914	23.969	0.150	0.150	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.052	0.036	21.518	0.013	0.013	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.027	0.001	18.861	0.015	0.015	0.000	0.000	0.000	0.000

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