FMO DATABASE

FMODB ID: ZNV7N

Calculation Name: 1YQ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YQ1

Chain ID: A

ChEMBL ID:

UniProt ID: Q93698

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	OptHSide
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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2412214.481555
FMO2-HF: Nuclear repulsion	2331264.178495
FMO2-HF: Total energy	-80950.30306
FMO2-MP2: Total energy	-81191.995906

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.
-4.299	-2.739	-0.014	-0.811	-0.736	0.004

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 : 0.004 / q_NPA : -0.006

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	SER	0	0.014	0.007	3.882	-0.421	1.176	-0.013	-0.801	-0.784	0.004
4	A	4	TYR	0	-0.008	-0.022	6.770	0.642	0.642	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.897	0.958	9.817	1.128	1.128	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.007	0.014	13.054	0.106	0.106	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.001	0.016	16.572	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.050	0.006	19.392	0.057	0.057	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.008	0.033	22.833	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.029	0.007	25.220	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.010	0.012	26.647	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.886	0.902	26.779	0.116	0.116	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.026	-0.018	26.786	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.001	-0.019	26.663	0.010	0.010	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.057	0.029	23.313	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.743	-0.821	22.487	-0.211	-0.211	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.003	-0.002	23.307	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.024	0.010	18.120	0.013	0.013	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.749	0.849	18.931	0.275	0.275	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.031	-0.024	19.410	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.020	0.012	18.096	0.019	0.019	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.049	0.013	12.185	0.015	0.015	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.075	-0.030	15.645	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.061	-0.017	18.165	0.022	0.022	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.035	-0.010	15.868	0.029	0.029	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.021	0.017	15.317	0.047	0.047	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.074	-0.027	9.790	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.025	-0.020	8.831	-0.240	-0.240	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.017	-0.020	9.491	-0.144	-0.144	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.893	-0.947	10.700	-1.248	-1.248	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.827	-0.920	13.300	-0.348	-0.348	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.017	-0.016	16.049	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.920	0.957	18.641	0.424	0.424	0.000	0.000	0.000	0.000
34	A	34	MET	0	0.020	0.003	21.210	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.050	0.000	24.582	0.028	0.028	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.031	-0.007	28.145	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.908	-0.950	30.560	-0.157	-0.157	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.027	-0.024	29.471	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.070	-0.034	27.544	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.027	0.022	28.556	0.020	0.020	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.022	0.017	29.106	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.841	-0.938	28.935	-0.193	-0.193	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.045	-0.025	23.810	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.880	0.934	25.073	0.169	0.169	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.844	-0.922	26.725	-0.180	-0.180	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.001	0.008	23.166	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.015	0.014	22.205	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.032	0.020	19.660	0.042	0.042	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.040	-0.020	22.684	0.026	0.026	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.794	0.884	25.905	0.194	0.194	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.011	-0.017	25.641	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.005	0.048	22.721	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.061	-0.050	20.953	0.029	0.029	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.001	-0.012	17.542	0.028	0.028	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.019	0.008	13.292	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.024	-0.021	12.418	0.014	0.014	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.002	-0.001	7.995	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.809	-0.911	4.980	-4.807	-4.844	-0.001	-0.010	0.048	0.000
59	A	59	GLY	0	-0.018	0.009	8.403	0.269	0.269	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.005	0.018	11.433	0.212	0.212	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.869	-0.965	13.095	-0.598	-0.598	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.038	-0.015	16.195	0.078	0.078	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.042	0.007	18.506	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.039	0.021	21.976	0.019	0.019	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.037	0.038	22.695	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.066	0.032	23.210	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.019	-0.011	22.291	0.016	0.016	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.031	-0.029	17.786	0.017	0.017	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.002	0.001	19.002	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.881	0.919	20.210	0.037	0.037	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.002	-0.001	13.374	0.034	0.034	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.004	0.000	13.865	0.041	0.041	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.039	0.023	16.669	0.051	0.051	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.788	0.862	19.446	-0.052	-0.052	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.859	0.935	11.305	-0.064	-0.064	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.075	-0.059	12.190	0.045	0.045	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.030	0.045	16.323	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.009	-0.016	18.470	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.005	-0.008	22.179	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.049	0.027	23.821	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.843	0.920	25.520	-0.076	-0.076	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.007	-0.014	27.047	0.009	0.009	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.058	0.019	28.909	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.852	-0.914	29.900	0.069	0.069	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.826	-0.917	29.443	0.056	0.056	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.751	-0.846	24.519	0.080	0.080	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.003	0.008	28.684	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.008	-0.007	31.378	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.006	0.012	26.659	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.815	-0.898	27.412	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.001	0.009	29.911	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.021	-0.015	31.699	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	HIS	0	-0.014	-0.002	27.449	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.836	-0.932	31.066	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.016	0.031	33.349	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.008	0.001	29.806	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.801	0.899	29.931	0.059	0.059	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.867	-0.927	33.969	-0.046	-0.046	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.015	-0.019	37.046	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.054	-0.023	32.248	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.024	-0.027	36.343	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.767	-0.887	38.192	-0.051	-0.051	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.034	-0.008	36.526	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.894	0.956	33.302	0.104	0.104	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.818	0.895	39.565	0.054	0.054	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.017	0.027	42.565	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.004	-0.017	40.662	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.048	-0.026	42.285	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.806	-0.926	43.696	-0.053	-0.053	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.794	0.913	44.375	0.068	0.068	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.880	0.934	40.199	0.092	0.092	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.025	-0.002	47.500	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.035	0.052	49.109	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.815	0.873	51.733	0.055	0.055	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.027	-0.049	54.608	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.016	-0.004	57.405	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.862	-0.908	59.828	-0.041	-0.041	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.848	-0.886	53.939	-0.052	-0.052	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.007	-0.010	55.209	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.838	-0.914	53.007	-0.040	-0.040	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.800	0.863	51.996	0.037	0.037	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.047	0.033	53.255	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.917	0.984	45.378	0.053	0.053	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.010	-0.040	49.325	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.899	-0.930	50.408	-0.035	-0.035	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.016	-0.005	47.793	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.007	-0.004	42.109	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.061	0.038	46.013	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.002	0.020	47.421	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.025	0.031	44.030	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.744	0.877	42.824	0.040	0.040	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.021	-0.015	43.382	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	THR	0	0.011	0.013	44.321	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.033	0.007	35.824	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.029	-0.002	39.313	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.012	0.012	42.076	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.011	0.016	39.015	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.015	-0.006	35.572	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.043	-0.048	39.251	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.017	0.012	41.931	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.084	-0.039	36.034	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.019	-0.001	36.669	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.881	-0.905	39.172	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.853	0.936	40.415	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.004	-0.008	35.654	0.007	0.007	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.018	-0.014	36.247	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.010	-0.025	32.108	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.034	-0.009	34.472	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.007	-0.011	29.839	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.005	0.011	31.931	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.043	-0.032	30.131	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.088	0.057	30.666	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.027	-0.025	30.006	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.882	-0.903	26.011	0.054	0.054	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.027	0.010	24.698	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.015	-0.010	25.403	0.010	0.010	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.005	-0.026	22.871	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.028	0.017	24.741	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.753	-0.879	28.403	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.037	-0.002	22.721	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.030	-0.024	26.886	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.001	0.014	28.619	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.017	0.002	29.611	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.742	-0.847	28.535	-0.129	-0.129	0.000	0.000	0.000	0.000
165	A	165	ASN	0	0.000	-0.013	30.692	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.055	0.029	33.500	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.038	-0.003	31.454	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.049	-0.021	33.563	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.039	-0.015	35.622	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.854	0.930	38.124	0.057	0.057	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.001	0.016	35.609	0.006	0.006	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.044	-0.018	37.775	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.008	-0.018	41.691	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.078	-0.029	41.983	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	PHE	0	-0.004	-0.025	39.040	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.800	-0.907	42.901	-0.043	-0.043	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.812	-0.895	38.827	-0.049	-0.049	0.000	0.000	0.000	0.000
178	A	178	SER	0	0.009	0.004	42.602	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.864	-0.924	46.009	-0.031	-0.031	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.045	-0.027	42.974	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.049	0.010	42.779	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.855	0.926	41.581	0.010	0.010	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.037	0.011	38.266	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.002	0.014	37.574	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.012	0.004	37.590	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.024	-0.003	32.694	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.892	0.909	33.348	0.062	0.062	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.897	-0.928	32.851	-0.045	-0.045	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.887	0.953	32.165	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.005	0.006	27.314	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.077	-0.057	27.792	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.058	-0.033	28.359	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.003	-0.014	24.072	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.002	0.005	23.882	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.046	0.026	21.267	0.009	0.009	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.058	-0.034	21.890	-0.031	-0.031	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.947	0.989	23.917	0.034	0.034	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.867	-0.949	22.720	-0.074	-0.074	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.043	-0.040	21.148	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.048	-0.038	23.066	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.027	-0.007	26.454	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.894	0.947	20.624	0.230	0.230	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.847	0.947	25.090	0.124	0.124	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.000	-0.002	26.331	0.014	0.014	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.027	-0.011	29.329	0.011	0.011	0.000	0.000	0.000	0.000

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