FMO DATABASE

FMODB ID: KGJY3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3014544.712184
FMO2-HF: Nuclear repulsion	2922216.745594
FMO2-HF: Total energy	-92327.96659
FMO2-MP2: Total energy	-92599.721175

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.
-27.915	-25.942	17.79	-8.41	-11.351	0.014

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 : -0.016

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	-0.040	-0.037	3.162	-1.730	1.076	0.090	-1.483	-1.413	-0.002
4	A	5	ARG	1	0.801	0.877	5.787	-0.713	-0.713	0.000	0.000	0.000	0.000
5	A	6	HIS	0	0.034	0.019	7.744	0.396	0.396	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.016	0.019	9.515	0.083	0.083	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.033	0.023	9.720	-0.416	-0.416	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.847	-0.925	10.943	-1.188	-1.188	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.855	0.919	13.253	1.100	1.100	0.000	0.000	0.000	0.000
10	A	11	MET	0	0.019	0.010	13.727	0.109	0.109	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.810	-0.886	16.962	-0.471	-0.471	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.011	-0.019	17.462	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.035	-0.032	19.523	0.047	0.047	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.749	-0.845	22.487	-0.228	-0.228	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.005	0.003	19.437	0.027	0.027	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.008	0.023	20.814	0.011	0.011	0.000	0.000	0.000	0.000
17	A	18	CYS	0	-0.057	-0.021	20.774	0.042	0.042	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.022	0.018	22.712	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.038	-0.004	25.386	0.012	0.012	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.043	0.035	26.417	0.020	0.020	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.035	0.023	22.242	0.020	0.020	0.000	0.000	0.000	0.000
22	A	23	HIS	0	-0.017	-0.015	25.992	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.038	-0.002	24.846	0.008	0.008	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.006	-0.003	25.314	0.013	0.013	0.000	0.000	0.000	0.000
25	A	26	PRO	0	-0.003	0.004	25.766	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.024	0.012	26.529	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	28	TYR	0	0.031	0.008	23.286	0.018	0.018	0.000	0.000	0.000	0.000
28	A	29	PRO	0	-0.022	0.008	18.240	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.049	0.025	18.785	0.011	0.011	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.021	-0.032	10.653	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.020	-0.017	11.191	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.094	0.055	12.364	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.863	0.927	9.809	2.186	2.186	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.012	-0.009	6.140	-0.133	-0.133	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.036	0.024	9.262	0.264	0.264	0.000	0.000	0.000	0.000
36	A	37	THR	0	0.026	-0.005	12.033	0.102	0.102	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.728	-0.836	5.973	-1.215	-1.215	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.008	-0.021	8.023	0.315	0.315	0.000	0.000	0.000	0.000
39	A	40	PHE	0	0.062	0.026	9.739	0.148	0.148	0.000	0.000	0.000	0.000
40	A	41	GLN	0	-0.018	-0.022	11.647	0.065	0.065	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.764	0.869	2.974	-1.154	-0.768	0.029	-0.110	-0.305	0.000
42	A	43	ALA	0	0.044	0.000	10.485	0.088	0.088	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.001	0.002	13.585	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.033	-0.011	12.183	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.768	0.875	9.933	-1.306	-1.306	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.007	0.017	15.468	0.018	0.018	0.000	0.000	0.000	0.000
47	A	48	PRO	0	-0.036	-0.029	18.987	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.005	-0.002	21.585	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.925	-0.957	21.382	0.122	0.122	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.008	0.016	22.425	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.050	-0.035	24.294	0.017	0.017	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.065	0.038	20.409	0.012	0.012	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.009	0.011	23.720	-0.039	-0.039	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.011	-0.005	18.407	0.036	0.036	0.000	0.000	0.000	0.000
55	A	56	TRP	0	0.004	-0.011	21.271	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.786	-0.894	20.211	0.300	0.300	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.022	-0.017	20.368	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	59	CYS	0	-0.030	-0.016	20.935	0.013	0.013	0.000	0.000	0.000	0.000
59	A	60	CYS	0	0.013	0.029	21.596	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.052	0.038	22.452	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.003	-0.017	22.225	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.051	0.025	23.666	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.067	-0.042	17.872	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.008	0.006	14.592	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.065	0.027	18.439	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	67	THR	0	0.002	-0.014	20.647	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.027	-0.023	17.032	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.044	-0.019	14.951	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.024	0.005	19.014	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.032	-0.016	22.495	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.047	-0.023	16.226	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	73	HIS	0	0.013	0.022	16.011	-0.048	-0.048	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.875	0.953	20.734	0.036	0.036	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.864	0.912	21.650	0.153	0.153	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.026	-0.007	21.034	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.046	-0.008	20.950	0.037	0.037	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.874	0.939	24.455	-0.138	-0.138	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.024	-0.027	26.471	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.026	-0.014	22.892	0.016	0.016	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.013	0.007	24.831	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.010	-0.004	24.488	0.021	0.021	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.014	-0.003	25.403	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.829	-0.916	25.185	0.205	0.205	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.037	0.013	27.375	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.877	-0.928	29.772	0.118	0.118	0.000	0.000	0.000	0.000
86	A	87	PRO	0	-0.027	-0.025	31.098	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.049	0.021	31.771	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.042	-0.012	26.969	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.018	0.005	28.144	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.909	-0.948	30.111	0.028	0.028	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.058	-0.026	27.021	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.007	-0.002	26.761	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.027	0.020	27.879	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.873	0.928	31.169	0.037	0.037	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.059	-0.021	25.533	-0.033	-0.033	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.051	0.014	25.184	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.028	0.025	28.316	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.058	-0.034	27.384	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.016	0.015	24.901	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.021	0.004	28.838	0.006	0.006	0.000	0.000	0.000	0.000
101	A	102	PRO	0	0.071	0.021	32.435	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.024	0.035	33.983	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.039	0.026	33.817	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.012	-0.013	28.607	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.027	-0.032	32.804	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.002	0.007	36.439	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.836	0.911	29.430	0.091	0.091	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.772	-0.871	34.491	-0.112	-0.112	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.019	-0.002	35.421	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.812	-0.895	34.948	-0.072	-0.072	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.776	0.879	30.131	0.122	0.122	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.882	0.918	36.281	0.102	0.102	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.886	-0.944	39.358	-0.059	-0.059	0.000	0.000	0.000	0.000
114	A	115	GLN	0	-0.053	-0.032	35.766	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.059	-0.059	38.530	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.864	-0.914	39.956	-0.099	-0.099	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.903	0.979	42.579	0.066	0.066	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.037	-0.034	39.636	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.040	0.032	41.716	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.896	0.941	32.672	0.162	0.162	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.064	0.024	35.185	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	SER	0	0.055	0.023	31.286	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.062	-0.013	32.383	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.081	0.037	34.749	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.970	-0.985	30.355	-0.227	-0.227	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.009	-0.006	29.990	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.026	0.023	31.053	0.006	0.006	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.015	0.000	31.100	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.011	0.022	27.445	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.008	-0.012	28.730	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.873	0.930	30.662	0.153	0.153	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.863	0.892	27.548	0.240	0.240	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.036	-0.022	24.146	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.876	0.938	28.016	0.104	0.104	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.862	-0.908	31.454	-0.123	-0.123	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.876	0.912	25.035	0.227	0.227	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.008	0.010	27.604	0.008	0.008	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.043	-0.052	28.946	0.017	0.017	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.017	-0.013	30.247	0.010	0.010	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.847	-0.911	24.547	-0.139	-0.139	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.007	0.005	28.506	0.012	0.012	0.000	0.000	0.000	0.000
142	A	143	GLY	0	-0.019	0.009	30.968	0.011	0.011	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.000	-0.012	30.716	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.038	0.013	24.969	0.004	0.004	0.000	0.000	0.000	0.000
145	A	146	PRO	0	-0.011	-0.006	29.459	0.002	0.002	0.000	0.000	0.000	0.000
146	A	147	CYS	0	-0.017	-0.014	28.412	0.007	0.007	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.000	0.011	29.177	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.004	0.002	28.841	0.010	0.010	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.866	0.936	30.154	-0.132	-0.132	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.015	0.007	30.466	0.008	0.008	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.038	-0.025	30.114	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.823	-0.904	29.040	0.255	0.255	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.004	0.003	23.685	0.006	0.006	0.000	0.000	0.000	0.000
154	A	155	PHE	0	-0.059	-0.025	23.625	0.038	0.038	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.817	-0.897	28.005	0.208	0.208	0.000	0.000	0.000	0.000
156	A	157	PRO	0	0.007	-0.004	29.776	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.870	0.933	30.940	-0.208	-0.208	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.046	0.027	32.183	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.026	-0.002	27.183	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.030	-0.019	30.749	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.013	0.006	33.539	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.039	-0.021	28.167	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.007	0.006	27.176	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.060	-0.029	31.041	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.025	0.018	33.735	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.042	-0.020	29.626	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.026	0.002	28.580	0.012	0.012	0.000	0.000	0.000	0.000
168	A	169	PRO	0	-0.035	-0.030	23.638	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.767	-0.856	22.085	0.265	0.265	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.027	-0.017	16.890	0.058	0.058	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.021	0.017	18.641	-0.056	-0.056	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.040	-0.022	13.317	0.110	0.110	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.006	-0.014	15.645	-0.079	-0.079	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.782	-0.886	14.090	0.435	0.435	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.005	-0.007	15.599	-0.040	-0.040	0.000	0.000	0.000	0.000
176	A	177	PRO	0	0.074	0.044	17.783	-0.037	-0.037	0.000	0.000	0.000	0.000
177	A	178	TYR	0	-0.021	-0.038	16.708	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.008	0.015	21.478	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.851	-0.932	21.482	0.345	0.345	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.705	0.843	16.656	-0.267	-0.267	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.021	-0.009	20.846	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	183	HIS	0	0.039	0.015	20.623	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	184	TRP	0	0.037	0.027	21.537	0.043	0.043	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.887	-0.960	19.591	0.115	0.115	0.000	0.000	0.000	0.000
185	A	186	GLY	0	-0.059	-0.009	17.821	0.003	0.003	0.000	0.000	0.000	0.000
186	A	187	GLN	0	-0.046	-0.046	14.070	0.070	0.070	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.041	0.029	17.192	-0.046	-0.046	0.000	0.000	0.000	0.000
188	A	189	PRO	0	-0.011	0.007	17.733	0.115	0.115	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.013	-0.024	19.109	0.014	0.014	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.004	0.005	20.031	0.006	0.006	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.096	0.049	21.803	0.003	0.003	0.000	0.000	0.000	0.000
192	A	193	VAL	0	-0.007	0.009	16.395	0.006	0.006	0.000	0.000	0.000	0.000
193	A	194	ALA	0	0.016	0.001	19.776	0.009	0.009	0.000	0.000	0.000	0.000
194	A	195	GLY	0	-0.024	-0.012	21.773	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.030	0.016	19.174	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.032	-0.023	16.928	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.957	0.967	21.208	-0.479	-0.479	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.015	-0.005	24.686	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.026	0.014	20.860	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.025	-0.020	22.957	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.086	-0.049	24.627	-0.029	-0.029	0.000	0.000	0.000	0.000
202	A	203	ALA	0	-0.008	0.001	27.367	-0.027	-0.027	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.026	-0.009	22.444	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	205	PRO	0	0.004	0.018	25.358	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.050	0.008	25.060	0.032	0.032	0.000	0.000	0.000	0.000
206	A	207	HIS	0	-0.044	-0.055	22.562	0.054	0.054	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.000	0.017	21.008	0.041	0.041	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.012	-0.002	14.746	0.071	0.071	0.000	0.000	0.000	0.000
209	A	210	ILE	0	0.012	0.000	16.982	-0.060	-0.060	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.025	-0.015	12.421	0.190	0.190	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.034	0.019	12.675	-0.156	-0.156	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.082	-0.068	9.717	0.302	0.302	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.648	-0.813	11.352	0.406	0.406	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.853	0.940	11.536	0.178	0.178	0.000	0.000	0.000	0.000
215	A	216	SER	0	0.087	0.058	11.403	0.091	0.091	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.819	0.885	6.785	-0.277	-0.277	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.933	0.947	7.971	-1.977	-1.977	0.000	0.000	0.000	0.000
218	A	219	ILE	0	0.041	0.063	9.974	-0.302	-0.302	0.000	0.000	0.000	0.000
219	A	220	PRO	0	0.004	0.011	12.420	0.228	0.228	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.047	0.002	14.091	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	222	ALA	0	-0.012	0.019	16.579	-0.056	-0.056	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.039	0.010	18.615	-0.031	-0.031	0.000	0.000	0.000	0.000
223	A	224	VAL	0	0.025	0.026	17.803	0.004	0.004	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.949	0.976	14.807	-1.109	-1.109	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.029	-0.016	11.319	0.012	0.012	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.011	0.006	13.039	0.031	0.031	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-0.770	-0.866	6.841	2.175	2.175	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.826	0.901	6.031	-3.307	-3.307	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.003	0.019	2.507	-0.311	1.197	2.537	-1.736	-2.307	0.015
230	A	231	LYS	1	0.938	0.959	1.967	-12.809	-14.975	8.142	-2.129	-3.847	0.033
231	A	232	ILE	0	0.034	0.031	1.981	-11.403	-12.034	6.993	-2.936	-3.426	-0.032
232	A	233	GLY	0	0.047	0.029	4.578	1.213	1.283	-0.001	-0.016	-0.053	0.000
233	A	234	THR	0	0.003	-0.008	6.919	0.289	0.289	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.813	0.901	8.389	0.078	0.078	0.000	0.000	0.000	0.000
235	A	236	SER	0	-0.071	-0.044	6.599	0.234	0.234	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.064	0.037	6.575	-0.810	-0.810	0.000	0.000	0.000	0.000
237	A	238	VAL	0	-0.082	-0.044	7.464	1.236	1.236	0.000	0.000	0.000	0.000
238	A	239	MET	0	0.011	0.024	9.531	-0.371	-0.371	0.000	0.000	0.000	0.000
239	A	240	VAL	0	0.009	0.007	12.260	0.144	0.144	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.878	0.941	15.691	-0.695	-0.695	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.035	0.023	19.056	0.007	0.007	0.000	0.000	0.000	0.000
242	A	243	ALA	0	0.052	0.018	22.458	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.828	-0.914	19.281	0.706	0.706	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.066	-0.039	19.854	0.028	0.028	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.022	-0.005	22.116	-0.023	-0.023	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.915	-0.959	24.572	0.372	0.372	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.082	-0.026	22.442	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	GLY	0	0.031	0.037	24.544	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	250	PRO	0	-0.077	-0.051	26.668	0.025	0.025	0.000	0.000	0.000	0.000

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