FMO DATABASE

FMODB ID: R86Z8

Calculation Name: 1O9G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O9G

Chain ID: A

ChEMBL ID:

UniProt ID: Q9F5K5

Base Structure: X-ray

Registration Date: 2023-09-23

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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3008461.110231
FMO2-HF: Nuclear repulsion	2916134.217961
FMO2-HF: Total energy	-92326.892269
FMO2-MP2: Total energy	-92598.494349

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:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-24.631	-17.722	10.217	-6.831	-10.294	0.008

Interaction energy analysis for fragmet #1(A:2:SER)

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 : -0.011

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	TYR	0	-0.043	-0.040	3.551	-0.656	1.999	-0.004	-1.398	-1.253	0.002
4	A	5	ARG	1	0.896	0.942	5.740	-1.295	-1.295	0.000	0.000	0.000	0.000
5	A	6	HIS	0	0.024	0.012	7.529	0.300	0.300	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.008	0.019	9.446	0.036	0.036	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.039	0.017	10.016	-0.425	-0.425	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.908	-0.949	11.178	-0.968	-0.968	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.853	0.918	13.380	1.174	1.174	0.000	0.000	0.000	0.000
10	A	11	MET	0	0.056	0.030	13.774	0.094	0.094	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.835	-0.913	17.395	-0.412	-0.412	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.047	-0.032	17.515	0.018	0.018	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.038	-0.021	19.649	0.038	0.038	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.713	-0.842	22.548	-0.215	-0.215	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.022	-0.012	20.172	0.026	0.026	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.000	0.029	21.041	0.005	0.005	0.000	0.000	0.000	0.000
17	A	18	CYS	0	-0.043	-0.020	21.433	0.040	0.040	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.016	0.010	23.195	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.030	0.013	25.789	0.007	0.007	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.046	0.021	26.966	0.018	0.018	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.036	0.021	22.580	0.017	0.017	0.000	0.000	0.000	0.000
22	A	23	HIS	0	-0.020	-0.015	26.363	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.025	-0.008	25.398	0.008	0.008	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.016	-0.007	25.752	0.013	0.013	0.000	0.000	0.000	0.000
25	A	26	PRO	0	-0.013	0.007	25.999	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.010	0.005	26.496	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	28	TYR	0	0.025	0.011	23.208	0.023	0.023	0.000	0.000	0.000	0.000
28	A	29	PRO	0	-0.038	0.009	18.386	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.045	0.019	19.037	0.015	0.015	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.001	-0.018	10.909	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.046	-0.026	11.367	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.118	0.060	13.011	0.009	0.009	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.847	0.920	9.984	1.901	1.901	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.019	-0.013	6.569	-0.101	-0.101	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.042	0.020	9.533	0.233	0.233	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.003	-0.039	12.197	0.110	0.110	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.745	-0.850	6.039	-0.881	-0.881	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.013	-0.016	8.291	0.308	0.308	0.000	0.000	0.000	0.000
39	A	40	PHE	0	0.063	0.027	9.720	0.156	0.156	0.000	0.000	0.000	0.000
40	A	41	GLN	0	-0.021	-0.023	11.408	0.062	0.062	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.792	0.888	2.700	-2.469	-1.855	0.102	-0.248	-0.468	-0.002
42	A	43	ALA	0	0.037	-0.002	10.330	0.107	0.107	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.007	0.002	13.302	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.032	-0.005	12.412	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.814	0.906	10.123	-1.402	-1.402	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.007	0.003	15.429	0.006	0.006	0.000	0.000	0.000	0.000
47	A	48	PRO	0	-0.019	-0.014	18.899	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.006	0.007	21.914	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.949	-0.965	21.146	0.151	0.151	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.004	0.010	22.556	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.059	-0.039	23.880	0.012	0.012	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.045	0.028	20.125	0.016	0.016	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.038	-0.010	23.418	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.020	-0.009	18.574	0.035	0.035	0.000	0.000	0.000	0.000
55	A	56	TRP	0	0.006	-0.013	21.636	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.809	-0.912	20.043	0.283	0.283	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.039	-0.025	20.810	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	59	CYS	0	-0.011	-0.002	20.928	0.007	0.007	0.000	0.000	0.000	0.000
59	A	60	CYS	0	-0.018	0.023	21.605	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.047	0.027	22.739	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.009	-0.014	23.052	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.059	0.035	23.585	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.063	-0.051	18.098	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.016	0.002	15.122	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.057	0.025	18.898	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	67	THR	0	0.039	0.013	20.970	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.030	-0.020	17.298	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.043	-0.024	15.229	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.027	0.014	19.274	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.024	-0.021	22.903	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.032	-0.010	16.758	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	73	HIS	0	0.017	0.033	15.987	-0.046	-0.046	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.911	0.968	20.542	0.024	0.024	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.991	0.988	21.942	0.110	0.110	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.044	-0.013	20.615	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.040	-0.002	20.884	0.037	0.037	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.927	0.965	24.199	-0.134	-0.134	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.029	-0.030	26.245	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.025	-0.014	23.440	0.019	0.019	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.009	0.006	25.187	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.011	-0.005	24.930	0.019	0.019	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.036	0.007	25.682	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.799	-0.901	25.190	0.179	0.179	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.053	0.032	27.504	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.896	-0.938	29.647	0.106	0.106	0.000	0.000	0.000	0.000
86	A	87	PRO	0	0.001	-0.023	31.108	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.009	0.006	31.639	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.032	-0.007	27.077	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.028	-0.001	28.435	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.923	-0.935	30.451	0.013	0.013	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.039	-0.032	27.350	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.003	0.000	26.902	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.021	0.015	28.084	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.935	0.971	31.043	0.031	0.031	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.062	-0.036	25.735	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.056	0.018	25.943	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.009	0.018	28.813	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.084	-0.046	27.759	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.028	0.016	25.311	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.005	0.007	29.287	0.005	0.005	0.000	0.000	0.000	0.000
101	A	102	PRO	0	0.089	0.020	32.794	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.029	0.017	34.534	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.041	0.025	33.887	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.031	-0.016	29.174	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.033	-0.018	33.236	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.015	0.013	36.754	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.822	0.903	29.916	0.088	0.088	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.797	-0.908	34.866	-0.105	-0.105	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.006	0.002	35.773	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.845	-0.907	35.601	-0.069	-0.069	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.770	0.881	30.619	0.119	0.119	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.865	0.907	36.745	0.099	0.099	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.880	-0.933	39.721	-0.058	-0.058	0.000	0.000	0.000	0.000
114	A	115	GLN	0	0.003	-0.002	36.333	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.030	-0.019	39.052	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.929	-0.956	40.479	-0.089	-0.089	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.905	0.977	43.190	0.067	0.067	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.084	-0.067	39.791	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.066	0.050	42.136	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.890	0.953	33.364	0.160	0.160	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.079	0.017	35.446	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	SER	0	0.047	0.015	31.979	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.059	-0.017	32.912	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.084	0.032	35.071	0.003	0.003	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.971	-0.980	30.691	-0.225	-0.225	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.003	-0.014	30.447	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.014	0.012	31.501	0.005	0.005	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.027	-0.007	31.541	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.036	0.025	27.815	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.000	-0.005	29.312	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.924	0.976	31.176	0.147	0.147	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.806	0.875	28.217	0.220	0.220	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.027	-0.010	24.804	0.002	0.002	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.923	0.975	28.530	0.094	0.094	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.923	-0.966	31.776	-0.112	-0.112	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.915	0.951	25.037	0.207	0.207	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.007	0.018	27.952	0.010	0.010	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.071	-0.052	29.329	0.017	0.017	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.020	-0.008	30.564	0.009	0.009	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.979	-0.987	25.186	-0.119	-0.119	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.012	0.001	28.073	0.013	0.013	0.000	0.000	0.000	0.000
142	A	143	GLY	0	-0.005	0.015	30.624	0.009	0.009	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.019	-0.022	30.768	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.023	0.013	25.122	0.005	0.005	0.000	0.000	0.000	0.000
145	A	146	PRO	0	-0.047	-0.021	29.672	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	CYS	0	0.008	0.005	28.848	0.007	0.007	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.010	0.012	29.573	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.006	-0.007	28.758	0.008	0.008	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.921	0.966	30.545	-0.117	-0.117	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.020	0.009	30.705	0.005	0.005	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.042	-0.033	30.163	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.807	-0.904	29.082	0.224	0.224	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.003	0.004	23.610	0.008	0.008	0.000	0.000	0.000	0.000
154	A	155	PHE	0	-0.036	-0.020	23.354	0.039	0.039	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.875	-0.924	27.755	0.191	0.191	0.000	0.000	0.000	0.000
156	A	157	PRO	0	0.026	0.000	29.876	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.867	0.928	30.853	-0.189	-0.189	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.014	0.024	31.908	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.026	-0.008	27.355	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	161	SER	0	0.005	0.001	31.098	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.024	0.005	33.561	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.039	-0.014	28.613	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.029	-0.011	27.387	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.048	-0.010	31.202	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.006	0.003	34.104	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.032	-0.014	29.379	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.021	0.003	28.379	0.010	0.010	0.000	0.000	0.000	0.000
168	A	169	PRO	0	-0.042	-0.031	23.885	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.748	-0.859	21.863	0.277	0.277	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.014	-0.008	16.626	0.059	0.059	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.014	0.018	18.577	-0.059	-0.059	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.050	-0.032	13.466	0.099	0.099	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.017	-0.022	15.913	-0.070	-0.070	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.902	-0.969	14.964	0.330	0.330	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.029	-0.008	15.928	-0.029	-0.029	0.000	0.000	0.000	0.000
176	A	177	PRO	0	0.080	0.038	18.006	-0.045	-0.045	0.000	0.000	0.000	0.000
177	A	178	TYR	0	-0.033	-0.053	17.410	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.004	0.008	21.818	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.835	-0.912	21.850	0.284	0.284	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.772	0.905	16.221	-0.165	-0.165	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.023	-0.005	21.678	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	183	HIS	0	0.035	0.010	21.280	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	184	TRP	0	0.042	0.021	22.362	0.032	0.032	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.920	-0.976	20.349	0.039	0.039	0.000	0.000	0.000	0.000
185	A	186	GLY	0	-0.085	-0.020	18.350	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	GLN	0	-0.046	-0.036	14.136	-0.039	-0.039	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.031	0.026	17.591	-0.032	-0.032	0.000	0.000	0.000	0.000
188	A	189	PRO	0	-0.007	0.005	17.980	0.098	0.098	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.012	-0.015	19.233	0.022	0.022	0.000	0.000	0.000	0.000
190	A	191	GLN	0	0.003	0.004	20.223	0.015	0.015	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.079	0.036	22.061	0.004	0.004	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.034	0.027	16.520	0.008	0.008	0.000	0.000	0.000	0.000
193	A	194	ALA	0	-0.004	-0.010	19.851	0.012	0.012	0.000	0.000	0.000	0.000
194	A	195	GLY	0	-0.031	-0.020	21.534	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.030	0.030	19.595	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.026	-0.031	17.007	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.969	0.983	21.200	-0.422	-0.422	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.014	-0.007	24.588	-0.027	-0.027	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.032	0.022	20.827	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.029	-0.017	22.866	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.095	-0.056	24.521	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	203	ALA	0	-0.002	-0.001	27.266	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.057	-0.012	22.172	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	205	PRO	0	0.027	0.028	24.986	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.051	0.006	24.695	0.033	0.033	0.000	0.000	0.000	0.000
206	A	207	HIS	0	-0.070	-0.063	22.181	0.056	0.056	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.010	0.026	20.752	0.039	0.039	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.039	-0.021	14.502	0.077	0.077	0.000	0.000	0.000	0.000
209	A	210	ILE	0	0.024	0.009	16.899	-0.058	-0.058	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.027	-0.019	12.483	0.183	0.183	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.036	0.025	12.906	-0.144	-0.144	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.099	-0.060	10.034	0.239	0.239	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.650	-0.841	11.338	0.380	0.380	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.859	0.931	11.349	0.172	0.172	0.000	0.000	0.000	0.000
215	A	216	SER	0	0.063	0.028	11.324	0.070	0.070	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.871	0.937	7.382	0.128	0.128	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.962	0.954	7.102	-2.348	-2.348	0.000	0.000	0.000	0.000
218	A	219	ILE	0	0.052	0.060	9.966	-0.239	-0.239	0.000	0.000	0.000	0.000
219	A	220	PRO	0	0.014	0.012	12.465	0.219	0.219	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.047	0.010	13.877	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	222	ALA	0	-0.029	0.024	16.370	-0.057	-0.057	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.033	0.001	18.276	-0.030	-0.030	0.000	0.000	0.000	0.000
223	A	224	VAL	0	0.048	0.033	17.534	0.005	0.005	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.961	0.976	14.608	-1.035	-1.035	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.040	-0.021	11.084	0.005	0.005	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.007	0.004	12.690	0.045	0.045	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-0.794	-0.889	6.916	2.562	2.562	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.837	0.907	5.986	-2.950	-2.950	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.012	0.012	2.497	0.900	2.405	2.274	-1.569	-2.209	0.013
230	A	231	LYS	1	0.932	0.957	2.100	-11.633	-11.521	4.480	-1.398	-3.194	0.024
231	A	232	ILE	0	0.028	0.020	2.349	-10.548	-8.583	3.366	-2.205	-3.126	-0.029
232	A	233	GLY	0	0.048	0.033	4.659	1.261	1.319	-0.001	-0.013	-0.044	0.000
233	A	234	THR	0	-0.041	-0.040	7.222	0.151	0.151	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.959	0.988	8.367	0.411	0.411	0.000	0.000	0.000	0.000
235	A	236	SER	0	-0.044	-0.012	6.579	0.026	0.026	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.061	0.030	6.761	-0.644	-0.644	0.000	0.000	0.000	0.000
237	A	238	VAL	0	-0.090	-0.046	7.451	1.199	1.199	0.000	0.000	0.000	0.000
238	A	239	MET	0	0.026	0.030	9.315	-0.374	-0.374	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.007	-0.006	12.133	0.151	0.151	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.959	0.998	15.419	-0.745	-0.745	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.031	0.018	18.528	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	ALA	0	0.035	0.001	21.781	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.897	-0.951	18.999	0.710	0.710	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.086	-0.047	19.787	0.004	0.004	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.032	-0.022	21.971	-0.025	-0.025	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.930	-0.961	24.253	0.362	0.362	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.084	-0.023	22.513	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	249	GLY	0	0.005	0.021	24.646	-0.018	-0.018	0.000	0.000	0.000	0.000
249	A	250	PRO	0	-0.059	-0.036	26.730	0.018	0.018	0.000	0.000	0.000	0.000

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