FMO DATABASE

FMODB ID: JQ249

Calculation Name: 2I5I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I5I

Chain ID: A

ChEMBL ID:

UniProt ID: P59745

Base Structure: X-ray

Registration Date: 2023-09-22

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	261
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3712158.114579
FMO2-HF: Nuclear repulsion	3607940.66519
FMO2-HF: Total energy	-104217.449389
FMO2-MP2: Total energy	-104520.883195

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.
-7.08	-4.567	0.022	-1.197	-1.336	0.003

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 : 0.007 / 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	4	LYS	1	0.902	0.956	3.379	-0.469	1.790	0.020	-1.128	-1.151	0.003
4	A	5	LYS	1	0.795	0.877	5.425	4.176	4.176	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.024	0.013	8.593	-0.031	-0.031	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.016	0.013	11.963	0.182	0.182	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.031	0.019	14.968	0.000	0.000	0.000	0.000	0.000	0.000
8	A	9	ASN	0	0.012	0.001	18.223	0.042	0.042	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.029	0.001	20.847	0.009	0.009	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.726	-0.823	24.122	-0.388	-0.388	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.778	-0.877	26.588	-0.228	-0.228	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.066	0.017	28.436	0.022	0.022	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.021	-0.010	30.402	0.003	0.003	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.065	-0.014	33.447	0.009	0.009	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.001	-0.024	35.186	0.008	0.008	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.046	0.021	36.336	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.002	-0.008	36.914	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.014	0.019	32.101	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	20	THR	0	0.005	0.004	32.237	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	21	GLN	0	0.019	0.009	32.036	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.005	0.012	32.335	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.005	-0.007	26.691	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.032	-0.017	27.769	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.838	-0.894	28.756	-0.153	-0.153	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.007	-0.001	26.075	0.000	0.000	0.000	0.000	0.000	0.000
26	A	27	HIS	0	-0.028	0.008	22.531	0.008	0.008	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.839	0.913	24.589	0.155	0.155	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.805	0.878	27.026	0.152	0.152	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.023	-0.010	24.668	0.015	0.015	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.002	0.026	19.186	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.025	-0.001	19.559	-0.056	-0.056	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.010	-0.013	16.597	0.048	0.048	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.049	-0.056	19.293	0.014	0.014	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.034	-0.030	21.203	0.017	0.017	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.027	-0.011	23.409	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.021	-0.010	25.885	0.012	0.012	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.019	0.013	29.582	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	39	PRO	0	-0.005	0.000	31.867	0.013	0.013	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.030	-0.021	34.835	0.008	0.008	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.033	-0.015	36.372	0.012	0.012	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.004	0.001	38.020	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	TYR	0	0.009	-0.007	37.973	0.005	0.005	0.000	0.000	0.000	0.000
43	A	44	PHE	0	-0.010	0.012	31.638	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.038	0.006	35.286	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.902	-0.955	36.987	-0.119	-0.119	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.004	0.011	33.366	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	MET	0	-0.034	-0.012	29.595	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.785	-0.845	33.253	-0.121	-0.121	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.013	-0.029	34.622	0.003	0.003	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.013	0.010	29.566	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.776	0.856	30.952	0.119	0.119	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.036	-0.009	32.514	0.005	0.005	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.072	-0.039	33.283	0.005	0.005	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.001	-0.004	28.194	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	PRO	0	0.045	0.027	27.923	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.056	-0.043	23.577	0.004	0.004	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.047	-0.002	22.996	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.015	-0.001	20.639	0.016	0.016	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.031	-0.034	22.593	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.056	0.043	23.718	0.005	0.005	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.076	-0.046	24.558	0.024	0.024	0.000	0.000	0.000	0.000
62	A	63	HIS	0	-0.018	-0.036	26.413	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.000	0.008	28.222	0.022	0.022	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.016	-0.033	30.426	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.013	0.012	33.146	0.008	0.008	0.000	0.000	0.000	0.000
66	A	67	THR	0	0.008	-0.004	34.291	0.007	0.007	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.044	0.000	35.231	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	ASN	0	0.012	0.003	37.099	0.012	0.012	0.000	0.000	0.000	0.000
69	A	70	GLN	0	0.022	0.022	39.957	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.032	0.031	39.633	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.866	0.930	41.768	0.104	0.104	0.000	0.000	0.000	0.000
72	A	73	PRO	0	-0.008	0.008	39.682	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.048	-0.031	37.438	0.006	0.006	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.072	-0.026	40.213	0.008	0.008	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.012	-0.002	42.833	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.926	0.954	45.864	0.092	0.092	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.918	-0.973	47.156	-0.092	-0.092	0.000	0.000	0.000	0.000
78	A	79	MET	0	-0.068	-0.033	44.160	0.002	0.002	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.027	-0.009	40.998	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.032	0.033	43.906	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.065	-0.060	42.341	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.028	-0.035	38.688	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.068	-0.027	41.783	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.780	-0.882	44.514	-0.105	-0.105	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.918	-0.975	46.894	-0.084	-0.084	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.031	-0.008	49.388	0.004	0.004	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.046	-0.031	47.390	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	TYR	0	-0.035	-0.026	44.018	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	PHE	0	0.004	0.021	37.810	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	TRP	0	0.006	0.007	40.423	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	HIS	0	0.062	0.025	38.747	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.062	0.025	33.386	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.048	-0.040	36.679	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.051	-0.020	38.558	0.003	0.003	0.000	0.000	0.000	0.000
95	A	96	PHE	0	0.020	0.008	32.949	0.003	0.003	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.855	-0.898	34.026	-0.185	-0.185	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.889	-0.966	37.112	-0.139	-0.139	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.848	0.942	40.481	0.119	0.119	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.026	-0.002	36.684	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	ASN	0	0.004	-0.011	39.649	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.005	-0.016	34.357	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.884	-0.938	36.644	-0.141	-0.141	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.762	-0.834	38.726	-0.120	-0.120	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.012	0.008	33.785	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	106	TYR	0	0.010	-0.001	32.426	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.026	-0.027	35.166	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.670	-0.823	36.643	-0.153	-0.153	0.000	0.000	0.000	0.000
108	A	109	TRP	0	-0.009	-0.027	29.987	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.778	-0.856	32.993	-0.174	-0.174	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.009	0.005	34.187	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.053	-0.049	33.251	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.007	0.011	29.087	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.015	-0.012	32.056	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.025	-0.034	34.917	0.010	0.010	0.000	0.000	0.000	0.000
115	A	116	PHE	0	0.058	0.031	27.905	0.007	0.007	0.000	0.000	0.000	0.000
116	A	117	MET	0	-0.032	0.004	31.020	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.872	0.949	33.323	0.142	0.142	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.056	-0.043	32.644	0.006	0.006	0.000	0.000	0.000	0.000
119	A	120	GLY	0	-0.021	-0.003	34.487	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.895	0.950	25.859	0.232	0.232	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.922	0.952	25.762	0.231	0.231	0.000	0.000	0.000	0.000
122	A	123	PRO	0	-0.042	-0.006	25.678	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.713	-0.866	20.221	-0.432	-0.432	0.000	0.000	0.000	0.000
124	A	125	HIS	1	0.784	0.876	19.868	0.432	0.432	0.000	0.000	0.000	0.000
125	A	126	ILE	0	0.018	0.021	21.936	0.038	0.038	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.762	-0.857	22.435	-0.413	-0.413	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.020	-0.032	24.328	0.034	0.034	0.000	0.000	0.000	0.000
128	A	129	HIS	0	0.040	0.024	27.170	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	130	HIS	0	-0.024	-0.010	29.631	0.009	0.009	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.010	0.021	23.888	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.055	0.041	27.135	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	HIS	0	-0.026	-0.017	22.321	0.046	0.046	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.040	0.018	25.315	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.830	0.948	26.119	0.199	0.199	0.000	0.000	0.000	0.000
135	A	136	ASN	0	0.010	-0.019	29.298	0.009	0.009	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.882	0.909	25.791	0.242	0.242	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.906	0.963	28.736	0.172	0.172	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.024	0.021	30.620	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.018	0.021	23.230	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.008	-0.003	26.938	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.038	-0.011	28.730	0.003	0.003	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.020	0.010	26.131	0.003	0.003	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.010	-0.003	22.122	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.012	0.001	25.602	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.006	-0.008	28.648	0.007	0.007	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.006	0.007	23.004	0.004	0.004	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.854	0.927	23.123	0.286	0.286	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.793	0.900	25.787	0.175	0.175	0.000	0.000	0.000	0.000
149	A	150	TYR	0	-0.069	-0.065	27.314	0.016	0.016	0.000	0.000	0.000	0.000
150	A	151	GLN	0	-0.081	-0.035	23.113	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.049	-0.015	21.896	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	153	PRO	0	0.044	0.033	17.375	0.011	0.011	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.031	-0.021	18.966	0.041	0.041	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.777	0.865	18.669	0.426	0.426	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.020	0.012	14.665	0.162	0.162	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.038	0.005	18.255	0.019	0.019	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.037	-0.014	18.935	0.034	0.034	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.898	0.938	19.517	0.377	0.377	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.026	-0.022	21.538	0.021	0.021	0.000	0.000	0.000	0.000
160	A	161	ILE	0	0.047	0.033	19.465	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.857	-0.929	21.836	-0.276	-0.276	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.008	0.004	23.218	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.864	0.929	15.591	0.629	0.629	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.781	-0.877	19.429	-0.298	-0.298	0.000	0.000	0.000	0.000
165	A	166	TYR	0	-0.041	-0.054	21.376	0.024	0.024	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.028	0.015	14.907	0.016	0.016	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.973	-0.958	18.849	-0.289	-0.289	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.063	-0.047	20.282	0.033	0.033	0.000	0.000	0.000	0.000
169	A	170	TYR	0	-0.050	-0.035	18.589	0.031	0.031	0.000	0.000	0.000	0.000
170	A	171	GLN	0	-0.079	-0.052	19.216	0.041	0.041	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.808	-0.877	18.048	-0.336	-0.336	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.043	-0.022	19.094	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.881	0.931	11.161	0.769	0.769	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.024	-0.043	14.436	0.056	0.056	0.000	0.000	0.000	0.000
175	A	176	PRO	0	-0.010	-0.003	12.143	-0.107	-0.107	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.779	-0.873	8.314	-2.024	-2.024	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.875	-0.936	11.226	-0.622	-0.622	0.000	0.000	0.000	0.000
178	A	179	MET	0	-0.052	-0.011	13.064	-0.025	-0.025	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.010	-0.011	13.237	0.074	0.074	0.000	0.000	0.000	0.000
180	A	181	TYR	0	-0.029	-0.032	17.211	0.036	0.036	0.000	0.000	0.000	0.000
181	A	182	GLN	0	0.019	-0.004	18.528	0.017	0.017	0.000	0.000	0.000	0.000
182	A	183	PHE	0	0.017	0.018	21.706	0.041	0.041	0.000	0.000	0.000	0.000
183	A	184	TYR	0	0.052	-0.003	23.423	0.012	0.012	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.745	-0.852	26.973	-0.173	-0.173	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.732	0.844	30.387	0.173	0.173	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.021	0.030	25.493	0.009	0.009	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.071	0.000	26.116	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	189	SER	0	0.018	-0.019	26.092	0.026	0.026	0.000	0.000	0.000	0.000
189	A	190	THR	0	0.071	0.014	23.864	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.856	-0.913	22.804	-0.216	-0.216	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.076	-0.058	21.843	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	193	ILE	0	0.013	0.010	19.078	-0.052	-0.052	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.022	0.020	18.101	-0.073	-0.073	0.000	0.000	0.000	0.000
194	A	195	GLN	0	0.009	0.001	17.125	-0.031	-0.031	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.032	-0.023	16.246	-0.056	-0.056	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.016	0.014	13.751	-0.150	-0.150	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.795	-0.881	12.411	-0.549	-0.549	0.000	0.000	0.000	0.000
198	A	199	MET	0	-0.039	-0.017	12.174	-0.069	-0.069	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.010	0.017	8.632	-0.151	-0.151	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.021	-0.004	7.944	-0.597	-0.597	0.000	0.000	0.000	0.000
201	A	202	CYS	0	-0.091	-0.055	8.040	0.027	0.027	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.059	-0.025	8.256	0.022	0.022	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.905	-0.972	5.273	-1.150	-1.150	0.000	0.000	0.000	0.000
204	A	205	GLY	0	-0.059	-0.018	4.527	-0.808	-0.752	-0.001	-0.008	-0.047	0.000
205	A	206	GLU	-1	-0.850	-0.911	3.546	-5.075	-4.865	0.004	-0.061	-0.152	0.000
206	A	207	VAL	0	-0.037	-0.036	5.340	0.192	0.180	-0.001	0.000	0.014	0.000
207	A	208	PHE	0	0.019	0.021	6.253	0.394	0.394	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.751	-0.855	11.304	-0.547	-0.547	0.000	0.000	0.000	0.000
209	A	210	ILE	0	0.019	0.022	15.071	0.036	0.036	0.000	0.000	0.000	0.000
210	A	211	ASN	0	-0.067	-0.036	17.522	0.010	0.010	0.000	0.000	0.000	0.000
211	A	212	CYS	0	-0.063	-0.010	21.042	0.020	0.020	0.000	0.000	0.000	0.000
212	A	213	HIS	0	-0.043	-0.035	24.136	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	214	PRO	0	0.033	0.018	26.156	0.024	0.024	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.047	-0.035	29.083	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	PHE	0	0.015	0.018	32.650	0.003	0.003	0.000	0.000	0.000	0.000
216	A	217	ILE	0	-0.016	-0.021	35.883	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.736	-0.853	38.796	-0.131	-0.131	0.000	0.000	0.000	0.000
218	A	219	THR	0	0.013	-0.015	41.557	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	220	ILE	0	-0.012	0.009	40.986	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	LEU	0	0.051	0.013	35.818	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	222	GLN	0	-0.041	-0.035	39.500	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	ASN	0	-0.083	-0.038	41.805	0.004	0.004	0.000	0.000	0.000	0.000
223	A	224	GLN	0	-0.019	-0.006	39.012	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	225	SER	0	0.026	0.000	35.869	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	226	GLY	0	-0.016	0.003	38.197	0.004	0.004	0.000	0.000	0.000	0.000
226	A	227	TYR	0	-0.078	-0.049	29.316	0.008	0.008	0.000	0.000	0.000	0.000
227	A	228	CYS	0	0.024	0.017	34.905	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	229	MET	0	0.054	0.011	35.467	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	230	PRO	0	-0.013	-0.016	32.172	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.874	0.939	31.009	0.213	0.213	0.000	0.000	0.000	0.000
231	A	232	ILE	0	0.025	0.005	31.317	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	233	ARG	1	0.893	0.961	30.644	0.181	0.181	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.737	-0.843	26.665	-0.287	-0.287	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.011	0.003	27.293	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.960	-0.962	28.614	-0.154	-0.154	0.000	0.000	0.000	0.000
236	A	237	ILE	0	0.003	0.007	24.451	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.009	0.002	22.239	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.036	-0.032	24.246	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	240	SER	0	-0.040	-0.020	25.411	0.023	0.023	0.000	0.000	0.000	0.000
240	A	241	GLN	0	-0.056	-0.050	24.758	-0.029	-0.029	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.877	-0.937	23.497	-0.175	-0.175	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.012	0.007	20.236	-0.020	-0.020	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.832	0.913	19.767	0.156	0.156	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.835	-0.917	18.894	-0.118	-0.118	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.018	0.028	18.014	0.005	0.005	0.000	0.000	0.000	0.000
246	A	247	ILE	0	-0.029	-0.035	14.171	-0.051	-0.051	0.000	0.000	0.000	0.000
247	A	248	GLU	-1	-0.953	-0.972	13.737	-0.187	-0.187	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.945	-0.975	14.063	-0.092	-0.092	0.000	0.000	0.000	0.000
249	A	250	ARG	1	0.721	0.845	11.534	0.425	0.425	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.039	-0.011	9.715	-0.121	-0.121	0.000	0.000	0.000	0.000
251	A	252	ILE	0	-0.079	-0.033	9.240	-0.228	-0.228	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.020	-0.005	7.608	0.292	0.292	0.000	0.000	0.000	0.000
253	A	254	LEU	0	0.010	0.007	10.960	-0.174	-0.174	0.000	0.000	0.000	0.000
254	A	255	ALA	0	0.002	-0.004	11.668	0.082	0.082	0.000	0.000	0.000	0.000
255	A	256	ASN	0	0.068	0.032	13.740	0.021	0.021	0.000	0.000	0.000	0.000
256	A	257	TYR	0	0.050	-0.018	14.596	-0.112	-0.112	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.903	-0.939	16.513	-0.371	-0.371	0.000	0.000	0.000	0.000
258	A	259	SER	0	-0.130	-0.071	10.980	-0.036	-0.036	0.000	0.000	0.000	0.000
259	A	260	LEU	0	-0.041	-0.041	11.495	-0.096	-0.096	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.061	0.039	14.275	0.065	0.065	0.000	0.000	0.000	0.000
261	A	262	MET	0	-0.030	0.029	16.595	-0.020	-0.020	0.000	0.000	0.000	0.000

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