FMO DATABASE

FMODB ID: 3J7KL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3717029.443888
FMO2-HF: Nuclear repulsion	3612811.524136
FMO2-HF: Total energy	-104217.919752
FMO2-MP2: Total energy	-104521.263809

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.
-2.27	-0.037999999999995	0.036	-0.941	-1.328	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 : -0.013

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	0.891	0.942	2.897	1.439	3.536	0.035	-0.888	-1.244	0.003
4	A	5	LYS	1	0.764	0.870	5.181	4.151	4.151	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.011	0.003	8.579	-0.005	-0.005	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.022	-0.002	11.861	0.148	0.148	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.018	0.011	14.968	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	9	ASN	0	0.030	-0.001	18.160	0.038	0.038	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.031	0.018	20.807	0.008	0.008	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.711	-0.812	23.805	-0.290	-0.290	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.788	-0.879	26.314	-0.177	-0.177	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.063	0.013	28.385	0.015	0.015	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.032	0.000	30.336	0.005	0.005	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.067	-0.018	33.360	0.008	0.008	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.005	-0.016	35.155	0.006	0.006	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.060	0.035	36.074	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.008	0.005	36.654	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.000	0.000	31.783	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	20	THR	0	-0.016	-0.008	32.230	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	21	GLN	0	0.039	0.019	32.016	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.008	0.016	32.341	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	ILE	0	0.003	0.004	26.720	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.037	-0.019	27.747	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.830	-0.890	29.077	-0.142	-0.142	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.005	-0.013	26.223	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	27	HIS	0	-0.023	0.014	22.993	0.001	0.001	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.859	0.912	25.034	0.130	0.130	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.797	0.884	27.590	0.144	0.144	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.004	-0.008	24.710	0.008	0.008	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.004	0.023	19.228	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.019	0.003	19.606	-0.046	-0.046	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.028	-0.019	16.368	0.043	0.043	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.042	-0.047	19.038	0.019	0.019	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.027	-0.031	21.005	0.013	0.013	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.037	-0.021	23.176	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.029	-0.001	25.778	0.009	0.009	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.022	0.014	29.497	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	PRO	0	-0.017	-0.003	31.668	0.008	0.008	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.008	-0.011	34.589	0.005	0.005	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.047	-0.027	36.288	0.008	0.008	0.000	0.000	0.000	0.000
41	A	42	PRO	0	-0.002	-0.007	37.953	0.000	0.000	0.000	0.000	0.000	0.000
42	A	43	TYR	0	0.018	0.004	37.845	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	PHE	0	-0.015	0.012	31.518	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.029	-0.002	35.180	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.895	-0.952	37.095	-0.091	-0.091	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.003	0.007	33.379	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	MET	0	-0.022	-0.002	29.626	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.780	-0.842	33.285	-0.092	-0.092	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.031	-0.040	34.771	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.023	0.015	29.746	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.782	0.856	31.421	0.090	0.090	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.047	-0.020	32.909	0.004	0.004	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.085	-0.050	33.662	0.003	0.003	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.004	0.003	28.469	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	56	PRO	0	0.037	0.023	28.318	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.056	-0.045	23.988	0.005	0.005	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.018	0.016	23.400	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.008	0.009	20.979	0.019	0.019	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.023	-0.025	22.914	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.048	0.034	23.771	0.008	0.008	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.059	-0.037	24.637	0.013	0.013	0.000	0.000	0.000	0.000
62	A	63	HIS	0	-0.009	-0.027	26.170	0.003	0.003	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.008	0.011	27.851	0.015	0.015	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.007	-0.027	30.134	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.010	0.013	32.923	0.007	0.007	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.003	-0.008	33.900	0.005	0.005	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.019	0.006	34.988	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	ASN	0	0.051	0.017	36.955	0.008	0.008	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.024	-0.006	40.080	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.015	0.027	39.501	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.854	0.919	41.542	0.074	0.074	0.000	0.000	0.000	0.000
72	A	73	PRO	0	-0.006	0.006	39.533	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.063	-0.035	37.297	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.051	-0.022	40.206	0.005	0.005	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.015	0.000	42.682	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.897	0.955	45.747	0.063	0.063	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.911	-0.972	46.786	-0.061	-0.061	0.000	0.000	0.000	0.000
78	A	79	MET	0	-0.076	-0.039	43.979	0.002	0.002	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.032	-0.014	40.941	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.022	0.025	43.760	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.047	-0.047	42.263	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.033	-0.027	38.396	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.053	-0.024	41.289	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.768	-0.871	44.086	-0.072	-0.072	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.925	-0.982	46.848	-0.058	-0.058	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.020	-0.006	49.415	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.028	-0.010	46.939	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	TYR	0	-0.041	-0.035	43.823	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	PHE	0	-0.006	0.014	37.793	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	TRP	0	-0.010	-0.003	40.244	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	HIS	0	0.037	0.011	38.443	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.086	0.034	33.321	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.069	-0.042	36.478	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.035	-0.007	38.757	0.003	0.003	0.000	0.000	0.000	0.000
95	A	96	PHE	0	0.080	0.027	32.918	0.003	0.003	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.836	-0.896	34.488	-0.115	-0.115	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.888	-0.963	37.432	-0.087	-0.087	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.763	0.897	40.250	0.086	0.086	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.010	0.003	36.233	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	ASN	0	0.009	-0.005	38.851	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.016	-0.013	34.119	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.867	-0.928	36.256	-0.084	-0.084	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.764	-0.836	38.499	-0.077	-0.077	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.004	0.002	33.417	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	106	TYR	0	0.011	0.005	32.279	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.031	-0.030	34.843	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.689	-0.831	36.503	-0.102	-0.102	0.000	0.000	0.000	0.000
108	A	109	TRP	0	-0.028	-0.040	29.777	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.782	-0.859	32.733	-0.110	-0.110	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.018	0.013	34.173	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.036	-0.027	33.030	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.024	0.012	29.041	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.019	-0.013	31.796	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.032	-0.044	34.809	0.007	0.007	0.000	0.000	0.000	0.000
115	A	116	PHE	0	0.033	0.014	27.949	0.003	0.003	0.000	0.000	0.000	0.000
116	A	117	MET	0	-0.024	0.001	31.061	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.872	0.947	33.321	0.097	0.097	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.035	-0.026	32.658	0.004	0.004	0.000	0.000	0.000	0.000
119	A	120	GLY	0	-0.028	-0.006	34.511	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.847	0.925	25.744	0.177	0.177	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.920	0.938	25.784	0.148	0.148	0.000	0.000	0.000	0.000
122	A	123	PRO	0	-0.044	-0.003	25.609	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.736	-0.878	20.180	-0.314	-0.314	0.000	0.000	0.000	0.000
124	A	125	HIS	1	0.787	0.887	19.744	0.312	0.312	0.000	0.000	0.000	0.000
125	A	126	ILE	0	0.018	0.017	21.769	0.025	0.025	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.752	-0.869	22.128	-0.292	-0.292	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.026	-0.024	24.087	0.025	0.025	0.000	0.000	0.000	0.000
128	A	129	HIS	0	0.044	0.032	26.970	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	130	HIS	0	-0.034	-0.021	29.559	0.009	0.009	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.006	0.021	23.666	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.016	0.016	26.927	0.003	0.003	0.000	0.000	0.000	0.000
132	A	133	HIS	0	-0.020	-0.018	21.996	0.029	0.029	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.014	-0.001	25.301	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.830	0.949	26.153	0.131	0.131	0.000	0.000	0.000	0.000
135	A	136	ASN	0	-0.006	-0.021	29.376	0.007	0.007	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.882	0.920	25.122	0.133	0.133	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.890	0.958	28.437	0.105	0.105	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.010	0.001	30.428	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.029	0.037	22.860	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.022	0.009	26.466	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.027	-0.007	28.320	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.019	0.005	26.053	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.009	-0.001	21.663	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.018	-0.005	25.334	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.024	-0.012	28.480	0.005	0.005	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.007	0.003	22.811	0.002	0.002	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.825	0.893	22.634	0.159	0.159	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.800	0.906	25.706	0.106	0.106	0.000	0.000	0.000	0.000
149	A	150	TYR	0	-0.067	-0.062	27.136	0.011	0.011	0.000	0.000	0.000	0.000
150	A	151	GLN	0	-0.053	-0.017	23.054	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.034	-0.003	21.817	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	153	PRO	0	0.032	0.028	17.286	0.010	0.010	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.022	-0.010	18.896	0.021	0.021	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.750	0.845	18.435	0.316	0.316	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.011	0.009	14.761	0.106	0.106	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.032	0.010	18.178	0.007	0.007	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.021	0.000	19.175	0.017	0.017	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.875	0.918	20.094	0.267	0.267	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.056	-0.034	21.967	0.005	0.005	0.000	0.000	0.000	0.000
160	A	161	ILE	0	0.044	0.026	20.069	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.852	-0.913	22.352	-0.162	-0.162	0.000	0.000	0.000	0.000
162	A	163	THR	0	0.025	0.005	23.448	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.853	0.916	16.490	0.351	0.351	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.783	-0.887	19.657	-0.158	-0.158	0.000	0.000	0.000	0.000
165	A	166	TYR	0	-0.041	-0.047	21.367	0.020	0.020	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.028	0.013	14.667	0.011	0.011	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.959	-0.964	18.699	-0.130	-0.130	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.025	-0.015	20.290	0.020	0.020	0.000	0.000	0.000	0.000
169	A	170	TYR	0	-0.045	-0.031	18.256	0.018	0.018	0.000	0.000	0.000	0.000
170	A	171	GLN	0	-0.089	-0.050	18.650	0.018	0.018	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.789	-0.873	17.647	-0.181	-0.181	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.045	-0.029	18.547	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.869	0.923	11.061	0.499	0.499	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.027	-0.047	14.126	0.028	0.028	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.003	0.009	11.782	-0.059	-0.059	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.798	-0.886	8.210	-1.101	-1.101	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.859	-0.914	11.292	-0.325	-0.325	0.000	0.000	0.000	0.000
178	A	179	MET	0	-0.039	-0.015	13.630	-0.060	-0.060	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.013	-0.007	12.872	0.053	0.053	0.000	0.000	0.000	0.000
180	A	181	TYR	0	-0.039	-0.046	17.230	0.022	0.022	0.000	0.000	0.000	0.000
181	A	182	GLN	0	0.003	-0.003	19.000	0.003	0.003	0.000	0.000	0.000	0.000
182	A	183	PHE	0	0.025	0.017	21.619	0.027	0.027	0.000	0.000	0.000	0.000
183	A	184	TYR	0	0.049	0.005	23.374	0.012	0.012	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.785	-0.883	26.999	-0.141	-0.141	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.764	0.857	30.433	0.140	0.140	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.020	0.035	25.230	0.006	0.006	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.046	0.020	25.659	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	189	SER	0	0.011	-0.018	25.573	0.023	0.023	0.000	0.000	0.000	0.000
189	A	190	THR	0	0.064	0.005	22.695	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.875	-0.924	22.098	-0.248	-0.248	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.068	-0.049	21.161	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	193	ILE	0	0.010	0.007	18.440	-0.042	-0.042	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.019	0.015	17.489	-0.074	-0.074	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.007	-0.011	16.564	-0.038	-0.038	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.022	-0.017	15.705	-0.047	-0.047	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.007	0.008	13.157	-0.134	-0.134	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.768	-0.868	11.728	-0.713	-0.713	0.000	0.000	0.000	0.000
198	A	199	MET	0	-0.047	-0.017	11.592	-0.055	-0.055	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.009	0.026	8.402	-0.085	-0.085	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.003	0.007	7.351	-0.657	-0.657	0.000	0.000	0.000	0.000
201	A	202	CYS	0	-0.116	-0.064	7.019	-0.235	-0.235	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.016	-0.020	7.812	0.224	0.224	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.917	-0.967	5.557	-0.359	-0.359	0.000	0.000	0.000	0.000
204	A	205	GLY	0	-0.040	0.006	5.604	0.243	0.243	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.846	-0.926	3.661	-3.838	-3.691	0.002	-0.052	-0.098	0.000
206	A	207	VAL	0	-0.021	-0.022	5.057	-0.309	-0.321	-0.001	-0.001	0.014	0.000
207	A	208	PHE	0	0.015	0.022	6.830	0.330	0.330	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.749	-0.855	11.380	-0.400	-0.400	0.000	0.000	0.000	0.000
209	A	210	ILE	0	0.016	0.027	15.122	0.035	0.035	0.000	0.000	0.000	0.000
210	A	211	ASN	0	-0.047	-0.014	17.771	0.008	0.008	0.000	0.000	0.000	0.000
211	A	212	CYS	0	-0.045	-0.006	21.098	0.007	0.007	0.000	0.000	0.000	0.000
212	A	213	HIS	0	-0.033	-0.035	24.100	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	214	PRO	0	0.028	0.017	25.988	0.021	0.021	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.021	-0.014	28.940	0.004	0.004	0.000	0.000	0.000	0.000
215	A	216	PHE	0	0.004	0.006	32.443	0.002	0.002	0.000	0.000	0.000	0.000
216	A	217	ILE	0	-0.015	-0.025	35.748	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.745	-0.871	38.784	-0.105	-0.105	0.000	0.000	0.000	0.000
218	A	219	THR	0	0.021	-0.006	41.492	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	220	ILE	0	-0.029	0.001	40.735	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	LEU	0	0.037	0.017	35.704	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	GLN	0	-0.030	-0.033	39.488	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	ASN	0	-0.044	-0.016	42.076	0.003	0.003	0.000	0.000	0.000	0.000
223	A	224	GLN	0	-0.005	0.016	38.751	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	225	SER	0	0.014	-0.006	36.022	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	226	GLY	0	-0.006	0.001	38.377	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	TYR	0	-0.075	-0.051	29.417	0.004	0.004	0.000	0.000	0.000	0.000
227	A	228	CYS	0	0.015	0.020	34.816	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	229	MET	0	0.033	-0.005	35.529	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	230	PRO	0	-0.012	-0.011	32.271	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.828	0.906	30.718	0.169	0.169	0.000	0.000	0.000	0.000
231	A	232	ILE	0	0.040	0.018	31.148	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	233	ARG	1	0.877	0.946	30.102	0.165	0.165	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.746	-0.850	26.868	-0.240	-0.240	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.006	0.001	27.012	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.951	-0.956	28.462	-0.153	-0.153	0.000	0.000	0.000	0.000
236	A	237	ILE	0	0.011	0.012	23.933	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.008	0.001	22.016	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.040	-0.043	24.124	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	240	SER	0	-0.036	-0.018	24.726	0.012	0.012	0.000	0.000	0.000	0.000
240	A	241	GLN	0	-0.054	-0.053	24.643	-0.018	-0.018	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.869	-0.930	23.137	-0.220	-0.220	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.022	0.003	19.583	-0.025	-0.025	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.823	0.919	19.018	0.164	0.164	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.815	-0.900	18.499	-0.197	-0.197	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.022	0.023	17.786	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	247	ILE	0	-0.018	-0.016	13.866	-0.084	-0.084	0.000	0.000	0.000	0.000
247	A	248	GLU	-1	-0.970	-0.986	13.581	-0.321	-0.321	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.933	-0.965	14.547	-0.273	-0.273	0.000	0.000	0.000	0.000
249	A	250	ARG	1	0.693	0.810	10.976	0.528	0.528	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.038	-0.008	9.662	-0.266	-0.266	0.000	0.000	0.000	0.000
251	A	252	ILE	0	-0.050	-0.012	9.109	-0.237	-0.237	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.035	-0.020	7.697	0.359	0.359	0.000	0.000	0.000	0.000
253	A	254	LEU	0	0.018	0.013	10.850	-0.102	-0.102	0.000	0.000	0.000	0.000
254	A	255	ALA	0	0.013	0.009	12.070	0.078	0.078	0.000	0.000	0.000	0.000
255	A	256	ASN	0	0.055	0.029	14.059	0.013	0.013	0.000	0.000	0.000	0.000
256	A	257	TYR	0	0.031	-0.021	14.957	-0.071	-0.071	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.889	-0.931	16.615	-0.252	-0.252	0.000	0.000	0.000	0.000
258	A	259	SER	0	-0.096	-0.054	11.286	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	260	LEU	0	-0.028	-0.029	11.490	-0.041	-0.041	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.042	0.028	14.314	0.052	0.052	0.000	0.000	0.000	0.000
261	A	262	MET	0	-0.045	0.023	16.720	-0.009	-0.009	0.000	0.000	0.000	0.000

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