FMO DATABASE

FMODB ID: LZVR9

Calculation Name: 5H28-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H28

Chain ID: A

ChEMBL ID:

UniProt ID: P35845

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	263
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3281808.369728
FMO2-HF: Nuclear repulsion	3176271.729612
FMO2-HF: Total energy	-105536.640116
FMO2-MP2: Total energy	-105843.757089

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:12:SER)

Summations of interaction energy for fragment #1(A:12: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.
-9.301	-4.575	2.891	-2.701	-4.916	-0.002

Interaction energy analysis for fragmet #1(A:12:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.018

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	14	PRO	0	-0.014	-0.022	2.270	-2.963	-1.042	1.305	-1.271	-1.956	0.007
4	A	15	LEU	0	0.015	0.017	2.688	-1.124	-0.305	0.351	-0.295	-0.875	0.000
5	A	16	LEU	0	0.044	0.017	3.783	-0.712	0.044	0.008	-0.272	-0.492	0.001
6	A	17	LYS	1	0.946	0.990	6.104	-0.876	-0.876	0.000	0.000	0.000	0.000
7	A	18	LEU	0	-0.024	-0.012	7.906	-0.117	-0.117	0.000	0.000	0.000	0.000
8	A	19	LYS	1	0.891	0.943	7.445	-0.844	-0.844	0.000	0.000	0.000	0.000
9	A	20	LEU	0	0.020	0.014	9.998	-0.094	-0.094	0.000	0.000	0.000	0.000
10	A	21	LEU	0	-0.007	-0.025	12.041	-0.069	-0.069	0.000	0.000	0.000	0.000
11	A	22	ASP	-1	-0.956	-0.966	13.144	0.203	0.203	0.000	0.000	0.000	0.000
12	A	23	ALA	0	0.013	0.004	14.415	-0.040	-0.040	0.000	0.000	0.000	0.000
13	A	24	LEU	0	-0.041	-0.028	15.751	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	25	ARG	1	0.938	0.966	14.978	-0.303	-0.303	0.000	0.000	0.000	0.000
15	A	26	GLN	0	-0.027	-0.008	18.054	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	27	GLY	0	-0.005	0.007	21.021	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	28	SER	0	0.005	0.010	21.823	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	29	PHE	0	0.061	0.020	21.046	0.011	0.011	0.000	0.000	0.000	0.000
19	A	30	PRO	0	-0.005	-0.011	21.212	0.004	0.004	0.000	0.000	0.000	0.000
20	A	31	ASN	0	0.062	0.032	18.063	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	32	LEU	0	0.012	0.016	15.669	0.014	0.014	0.000	0.000	0.000	0.000
22	A	33	GLN	0	-0.003	-0.007	16.512	0.006	0.006	0.000	0.000	0.000	0.000
23	A	34	ASP	-1	-0.895	-0.955	17.529	0.044	0.044	0.000	0.000	0.000	0.000
24	A	35	LEU	0	-0.012	-0.002	11.820	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	36	LEU	0	0.017	-0.009	12.603	0.020	0.020	0.000	0.000	0.000	0.000
26	A	37	LYS	1	0.941	0.976	12.892	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	38	LYS	1	0.831	0.921	13.862	-0.066	-0.066	0.000	0.000	0.000	0.000
28	A	39	GLN	0	0.028	0.016	9.408	0.079	0.079	0.000	0.000	0.000	0.000
29	A	40	PHE	0	-0.060	-0.015	8.171	0.148	0.148	0.000	0.000	0.000	0.000
30	A	41	GLN	0	-0.025	0.007	8.402	-0.080	-0.080	0.000	0.000	0.000	0.000
31	A	42	PRO	0	0.010	0.003	7.182	-0.071	-0.071	0.000	0.000	0.000	0.000
32	A	43	LEU	0	0.012	-0.014	9.220	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	44	ASP	-1	-0.901	-0.946	11.251	-0.588	-0.588	0.000	0.000	0.000	0.000
34	A	45	ASP	-1	-0.828	-0.904	4.443	-3.884	-3.784	-0.001	-0.016	-0.082	0.000
35	A	46	PRO	0	0.036	-0.007	6.941	0.310	0.310	0.000	0.000	0.000	0.000
36	A	47	ASN	0	-0.055	-0.034	2.708	0.691	1.821	1.228	-0.847	-1.511	-0.010
37	A	48	VAL	0	0.002	0.001	5.183	0.590	0.590	0.000	0.000	0.000	0.000
38	A	49	GLN	0	0.064	0.026	7.102	0.134	0.134	0.000	0.000	0.000	0.000
39	A	50	GLN	0	0.038	0.029	8.339	0.316	0.316	0.000	0.000	0.000	0.000
40	A	51	VAL	0	-0.071	-0.030	7.227	0.061	0.061	0.000	0.000	0.000	0.000
41	A	52	LEU	0	0.007	0.001	10.116	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	53	HIS	0	-0.018	-0.001	12.542	-0.046	-0.046	0.000	0.000	0.000	0.000
43	A	54	LEU	0	-0.012	0.007	12.325	0.004	0.004	0.000	0.000	0.000	0.000
44	A	55	MET	0	-0.020	-0.002	14.436	0.013	0.013	0.000	0.000	0.000	0.000
45	A	56	LEU	0	0.038	0.022	15.705	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	57	HIS	0	0.015	-0.007	17.342	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	58	TYR	0	0.002	-0.018	12.043	0.012	0.012	0.000	0.000	0.000	0.000
48	A	59	ALA	0	-0.002	-0.001	17.328	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	60	VAL	0	0.006	0.010	19.899	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	61	GLN	0	-0.033	-0.005	18.355	0.013	0.013	0.000	0.000	0.000	0.000
51	A	62	VAL	0	-0.045	-0.024	18.007	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	63	ALA	0	-0.001	0.023	20.709	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	64	PRO	0	0.056	0.021	22.482	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	65	MET	0	0.046	0.024	25.611	0.005	0.005	0.000	0.000	0.000	0.000
55	A	66	ALA	0	-0.008	-0.005	27.614	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	67	VAL	0	0.002	0.005	21.192	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	68	ILE	0	0.020	0.011	23.382	0.001	0.001	0.000	0.000	0.000	0.000
58	A	69	LYS	1	0.964	0.991	24.411	-0.062	-0.062	0.000	0.000	0.000	0.000
59	A	70	GLU	-1	-0.933	-0.962	24.278	0.060	0.060	0.000	0.000	0.000	0.000
60	A	71	ILE	0	-0.026	-0.018	19.255	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	72	VAL	0	0.007	0.004	22.345	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	73	HIS	0	0.012	-0.017	24.808	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	74	HIS	1	0.796	0.912	22.907	-0.066	-0.066	0.000	0.000	0.000	0.000
64	A	75	TRP	0	0.006	-0.029	18.719	0.000	0.000	0.000	0.000	0.000	0.000
65	A	76	VAL	0	0.047	0.063	21.864	0.001	0.001	0.000	0.000	0.000	0.000
66	A	77	SER	0	-0.016	-0.009	24.322	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	78	THR	0	0.075	0.014	25.480	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	79	THR	0	-0.019	-0.002	26.987	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	80	ASN	0	-0.027	0.003	26.874	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	81	THR	0	0.050	0.037	23.790	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	82	THR	0	-0.034	-0.027	21.007	0.006	0.006	0.000	0.000	0.000	0.000
72	A	83	PHE	0	-0.008	-0.020	15.484	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	84	LEU	0	-0.029	-0.006	14.860	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	85	ASN	0	-0.023	-0.008	15.958	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	86	ILE	0	0.020	0.011	13.393	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	87	HIS	0	-0.054	-0.010	18.020	0.010	0.010	0.000	0.000	0.000	0.000
77	A	88	LEU	0	-0.038	-0.026	16.715	0.008	0.008	0.000	0.000	0.000	0.000
78	A	89	ASP	-1	-0.779	-0.887	20.181	0.082	0.082	0.000	0.000	0.000	0.000
79	A	90	LEU	0	-0.041	-0.035	21.957	0.018	0.018	0.000	0.000	0.000	0.000
80	A	91	ASN	0	-0.071	-0.056	24.486	0.011	0.011	0.000	0.000	0.000	0.000
81	A	92	GLU	-1	-0.850	-0.916	17.430	0.172	0.172	0.000	0.000	0.000	0.000
82	A	93	ARG	1	0.871	0.935	20.681	-0.130	-0.130	0.000	0.000	0.000	0.000
83	A	94	ASP	-1	-0.772	-0.886	17.516	0.268	0.268	0.000	0.000	0.000	0.000
84	A	95	SER	0	-0.029	-0.029	16.363	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	96	ASN	0	-0.044	-0.021	18.383	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	97	GLY	0	0.016	0.008	21.243	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	98	ASN	0	-0.020	-0.012	22.210	-0.035	-0.035	0.000	0.000	0.000	0.000
88	A	99	THR	0	0.074	0.032	21.858	0.014	0.014	0.000	0.000	0.000	0.000
89	A	100	PRO	0	0.016	-0.009	21.470	0.004	0.004	0.000	0.000	0.000	0.000
90	A	101	LEU	0	0.054	0.029	23.600	0.000	0.000	0.000	0.000	0.000	0.000
91	A	102	HIS	0	-0.001	0.017	25.392	0.002	0.002	0.000	0.000	0.000	0.000
92	A	103	ILE	0	-0.046	-0.013	21.440	0.000	0.000	0.000	0.000	0.000	0.000
93	A	104	ALA	0	-0.001	-0.011	24.772	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	105	ALA	0	0.020	0.006	27.081	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	106	TYR	0	-0.033	-0.003	25.881	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	107	GLN	0	-0.107	-0.057	23.668	0.007	0.007	0.000	0.000	0.000	0.000
97	A	108	SER	0	-0.053	-0.034	27.828	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	109	ARG	1	0.830	0.915	24.599	-0.143	-0.143	0.000	0.000	0.000	0.000
99	A	110	GLY	0	0.056	0.008	30.321	0.000	0.000	0.000	0.000	0.000	0.000
100	A	111	ASP	-1	-0.850	-0.928	31.386	0.091	0.091	0.000	0.000	0.000	0.000
101	A	112	ILE	0	-0.014	-0.011	25.967	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	113	VAL	0	0.001	0.001	29.819	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	114	ALA	0	-0.001	-0.012	31.462	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	115	PHE	0	0.017	0.013	27.437	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	116	LEU	0	0.001	-0.010	26.276	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	117	LEU	0	-0.020	-0.018	30.357	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	118	ASP	-1	-0.878	-0.922	33.679	0.053	0.053	0.000	0.000	0.000	0.000
108	A	119	GLN	0	-0.136	-0.067	29.252	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	120	PRO	0	0.029	-0.001	31.784	0.001	0.001	0.000	0.000	0.000	0.000
110	A	121	THR	0	-0.008	0.002	27.759	0.000	0.000	0.000	0.000	0.000	0.000
111	A	122	ILE	0	-0.021	0.021	28.506	0.005	0.005	0.000	0.000	0.000	0.000
112	A	123	ASN	0	0.094	0.028	29.462	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	124	ASP	-1	-0.840	-0.931	30.083	0.074	0.074	0.000	0.000	0.000	0.000
114	A	125	CYS	0	-0.030	-0.011	32.284	0.001	0.001	0.000	0.000	0.000	0.000
115	A	126	VAL	0	-0.014	0.008	26.304	0.001	0.001	0.000	0.000	0.000	0.000
116	A	127	LEU	0	0.019	0.014	29.614	0.004	0.004	0.000	0.000	0.000	0.000
117	A	128	ASN	0	-0.015	0.002	25.687	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	129	ASN	0	0.033	-0.027	22.666	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	130	SER	0	-0.100	-0.037	26.724	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	131	HIS	0	-0.021	-0.013	29.457	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	132	LEU	0	0.012	0.027	30.140	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	133	GLN	0	0.121	0.068	30.347	0.006	0.006	0.000	0.000	0.000	0.000
123	A	134	ALA	0	-0.003	-0.004	29.609	0.002	0.002	0.000	0.000	0.000	0.000
124	A	135	ILE	0	0.006	-0.013	30.906	0.002	0.002	0.000	0.000	0.000	0.000
125	A	136	GLU	-1	-0.861	-0.932	33.597	0.082	0.082	0.000	0.000	0.000	0.000
126	A	137	MET	0	-0.055	-0.010	26.754	0.003	0.003	0.000	0.000	0.000	0.000
127	A	138	CYS	0	-0.075	-0.013	31.471	0.005	0.005	0.000	0.000	0.000	0.000
128	A	139	LYS	1	1.014	1.018	32.908	-0.097	-0.097	0.000	0.000	0.000	0.000
129	A	140	ASN	0	0.010	0.000	34.802	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	141	LEU	0	0.093	0.014	36.751	0.000	0.000	0.000	0.000	0.000	0.000
131	A	142	ASN	0	0.003	0.015	39.553	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	143	ILE	0	-0.017	0.002	33.504	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	144	ALA	0	0.041	0.004	37.086	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	145	GLN	0	0.030	0.015	37.933	0.000	0.000	0.000	0.000	0.000	0.000
135	A	146	MET	0	0.006	0.017	35.121	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	147	MET	0	-0.004	-0.008	32.554	0.000	0.000	0.000	0.000	0.000	0.000
137	A	148	GLN	0	-0.026	0.000	37.761	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	149	VAL	0	0.013	0.005	40.797	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	150	LYS	1	0.880	0.949	37.201	-0.060	-0.060	0.000	0.000	0.000	0.000
140	A	151	ARG	1	0.867	0.936	35.220	-0.068	-0.068	0.000	0.000	0.000	0.000
141	A	152	SER	0	-0.047	-0.030	40.031	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	153	THR	0	0.005	-0.003	42.939	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	154	TYR	0	-0.005	-0.031	38.195	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	155	VAL	0	0.014	0.005	41.489	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	156	ALA	0	-0.005	0.000	43.365	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	157	GLU	-1	-0.959	-0.988	43.543	0.034	0.034	0.000	0.000	0.000	0.000
147	A	158	THR	0	0.027	0.017	41.488	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	159	ALA	0	-0.004	0.006	43.973	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	160	GLN	0	-0.038	-0.022	47.103	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	161	GLU	-1	-0.860	-0.916	42.355	0.026	0.026	0.000	0.000	0.000	0.000
151	A	162	PHE	0	0.041	0.005	45.661	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	163	ARG	1	0.889	0.930	47.040	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	164	THR	0	-0.067	-0.026	49.045	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	165	ALA	0	0.017	0.014	46.877	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	166	PHE	0	0.009	0.002	48.949	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	167	ASN	0	-0.048	-0.030	51.060	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	168	ASN	0	-0.058	-0.015	52.089	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	169	ARG	1	0.752	0.855	52.259	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	170	ASP	-1	-0.831	-0.906	47.305	0.010	0.010	0.000	0.000	0.000	0.000
160	A	171	PHE	0	0.014	-0.031	47.009	0.001	0.001	0.000	0.000	0.000	0.000
161	A	172	GLY	0	0.018	0.028	43.868	0.000	0.000	0.000	0.000	0.000	0.000
162	A	173	HIS	0	-0.072	-0.061	42.710	0.000	0.000	0.000	0.000	0.000	0.000
163	A	174	LEU	0	-0.006	-0.019	43.019	0.002	0.002	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.898	-0.952	40.667	0.014	0.014	0.000	0.000	0.000	0.000
165	A	176	SER	0	-0.020	0.006	38.540	0.002	0.002	0.000	0.000	0.000	0.000
166	A	177	ILE	0	-0.031	0.000	38.375	0.003	0.003	0.000	0.000	0.000	0.000
167	A	178	LEU	0	-0.005	-0.019	39.439	0.003	0.003	0.000	0.000	0.000	0.000
168	A	179	SER	0	-0.058	-0.021	35.727	0.002	0.002	0.000	0.000	0.000	0.000
169	A	180	SER	0	-0.013	0.006	34.616	0.004	0.004	0.000	0.000	0.000	0.000
170	A	181	PRO	0	0.024	-0.012	30.358	0.002	0.002	0.000	0.000	0.000	0.000
171	A	182	ARG	1	0.856	0.940	33.036	-0.056	-0.056	0.000	0.000	0.000	0.000
172	A	183	ASN	0	-0.005	0.002	34.603	0.003	0.003	0.000	0.000	0.000	0.000
173	A	184	ALA	0	0.003	0.022	35.513	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	185	GLU	-1	-0.905	-0.957	35.375	0.054	0.054	0.000	0.000	0.000	0.000
175	A	186	LEU	0	-0.110	-0.054	37.287	0.000	0.000	0.000	0.000	0.000	0.000
176	A	187	LEU	0	-0.045	-0.016	40.166	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	188	ASP	-1	-0.816	-0.899	42.409	0.032	0.032	0.000	0.000	0.000	0.000
178	A	189	ILE	0	-0.033	-0.011	44.625	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	190	ASN	0	-0.020	-0.016	46.496	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	191	GLY	0	0.025	0.016	48.089	0.000	0.000	0.000	0.000	0.000	0.000
181	A	192	MET	0	-0.109	-0.057	49.437	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	193	ASP	-1	-0.738	-0.862	50.800	0.026	0.026	0.000	0.000	0.000	0.000
183	A	194	PRO	0	-0.033	-0.022	49.195	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	195	GLU	-1	-0.957	-0.971	52.135	0.025	0.025	0.000	0.000	0.000	0.000
185	A	196	THR	0	-0.056	-0.025	54.783	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	197	GLY	0	-0.003	-0.005	55.214	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	198	ASP	-1	-0.895	-0.950	56.097	0.019	0.019	0.000	0.000	0.000	0.000
188	A	199	THR	0	0.006	0.003	51.878	0.001	0.001	0.000	0.000	0.000	0.000
189	A	200	VAL	0	0.073	0.032	49.496	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	201	LEU	0	0.042	0.027	52.194	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	202	HIS	0	0.005	-0.016	53.758	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	203	GLU	-1	-0.796	-0.882	56.026	0.015	0.015	0.000	0.000	0.000	0.000
193	A	204	PHE	0	0.003	-0.009	53.188	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	205	VAL	0	-0.032	-0.008	57.158	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	206	LYS	1	0.774	0.865	59.341	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	207	LYS	1	0.924	0.977	58.327	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	208	ARG	1	0.820	0.909	61.000	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	209	ASP	-1	-0.788	-0.853	56.460	0.008	0.008	0.000	0.000	0.000	0.000
199	A	210	VAL	0	0.043	-0.001	56.811	0.001	0.001	0.000	0.000	0.000	0.000
200	A	211	ILE	0	-0.008	-0.001	52.841	0.000	0.000	0.000	0.000	0.000	0.000
201	A	212	MET	0	0.034	0.034	50.848	0.000	0.000	0.000	0.000	0.000	0.000
202	A	213	CYS	0	-0.050	-0.015	51.811	0.001	0.001	0.000	0.000	0.000	0.000
203	A	214	ARG	1	0.848	0.913	51.793	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	215	TRP	0	0.048	0.026	44.048	0.001	0.001	0.000	0.000	0.000	0.000
205	A	216	LEU	0	0.007	-0.011	47.351	0.001	0.001	0.000	0.000	0.000	0.000
206	A	217	LEU	0	-0.065	-0.039	47.651	0.001	0.001	0.000	0.000	0.000	0.000
207	A	218	GLU	-1	-0.947	-0.957	45.618	0.011	0.011	0.000	0.000	0.000	0.000
208	A	219	HIS	1	0.810	0.909	41.869	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	220	GLY	0	0.064	0.035	43.699	0.002	0.002	0.000	0.000	0.000	0.000
210	A	221	ALA	0	-0.059	-0.013	44.933	0.001	0.001	0.000	0.000	0.000	0.000
211	A	222	ASP	-1	-0.701	-0.876	48.532	0.021	0.021	0.000	0.000	0.000	0.000
212	A	223	PRO	0	-0.082	-0.039	50.242	0.000	0.000	0.000	0.000	0.000	0.000
213	A	224	PHE	0	-0.048	-0.043	52.197	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	225	LYS	1	0.913	0.989	50.321	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	226	ARG	1	0.886	0.936	53.723	-0.020	-0.020	0.000	0.000	0.000	0.000
216	A	227	ASP	-1	-0.776	-0.879	55.676	0.020	0.020	0.000	0.000	0.000	0.000
217	A	228	ARG	1	0.936	0.951	57.132	-0.020	-0.020	0.000	0.000	0.000	0.000
218	A	229	LYS	1	0.827	0.922	58.786	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	230	GLY	0	-0.010	-0.011	60.093	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	231	LYS	1	0.848	0.929	60.785	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	232	LEU	0	0.027	0.021	57.488	0.001	0.001	0.000	0.000	0.000	0.000
222	A	233	PRO	0	0.062	0.027	55.302	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	234	ILE	0	0.047	0.014	58.560	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	235	GLU	-1	-0.934	-0.965	61.028	0.015	0.015	0.000	0.000	0.000	0.000
225	A	236	LEU	0	-0.096	-0.045	59.932	0.000	0.000	0.000	0.000	0.000	0.000
226	A	237	VAL	0	0.012	0.024	62.142	0.000	0.000	0.000	0.000	0.000	0.000
227	A	238	ARG	1	0.890	0.947	64.495	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	239	LYS	1	0.935	0.959	68.133	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	240	VAL	0	0.001	0.011	68.794	0.000	0.000	0.000	0.000	0.000	0.000
230	A	241	ASN	0	-0.004	-0.012	70.437	0.001	0.001	0.000	0.000	0.000	0.000
231	A	242	GLU	-1	-0.899	-0.942	71.298	0.006	0.006	0.000	0.000	0.000	0.000
232	A	243	ASN	0	-0.064	-0.055	67.460	0.001	0.001	0.000	0.000	0.000	0.000
233	A	244	ASP	-1	-0.758	-0.907	67.033	0.003	0.003	0.000	0.000	0.000	0.000
234	A	245	THR	0	-0.003	0.004	65.454	0.000	0.000	0.000	0.000	0.000	0.000
235	A	246	ALA	0	0.042	0.030	68.637	0.000	0.000	0.000	0.000	0.000	0.000
236	A	247	THR	0	-0.085	-0.045	71.276	0.000	0.000	0.000	0.000	0.000	0.000
237	A	248	ASN	0	0.040	0.022	71.381	0.000	0.000	0.000	0.000	0.000	0.000
238	A	249	THR	0	0.014	-0.024	70.760	0.000	0.000	0.000	0.000	0.000	0.000
239	A	250	LYS	1	0.904	0.951	70.643	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	251	ILE	0	0.027	0.026	69.982	0.000	0.000	0.000	0.000	0.000	0.000
241	A	252	ALA	0	0.024	0.017	66.907	0.000	0.000	0.000	0.000	0.000	0.000
242	A	253	ILE	0	0.050	0.025	62.821	0.000	0.000	0.000	0.000	0.000	0.000
243	A	254	ASP	-1	-0.809	-0.917	63.551	0.008	0.008	0.000	0.000	0.000	0.000
244	A	255	ILE	0	-0.020	0.001	64.683	0.000	0.000	0.000	0.000	0.000	0.000
245	A	256	GLU	-1	-0.879	-0.939	59.256	0.006	0.006	0.000	0.000	0.000	0.000
246	A	257	LEU	0	0.009	0.002	58.754	0.000	0.000	0.000	0.000	0.000	0.000
247	A	258	LYS	1	0.928	0.977	60.024	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	259	LYS	1	0.858	0.961	60.886	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	260	LEU	0	-0.031	-0.009	53.897	0.000	0.000	0.000	0.000	0.000	0.000
250	A	261	LEU	0	0.062	0.021	55.817	0.001	0.001	0.000	0.000	0.000	0.000
251	A	262	GLU	-1	-0.916	-0.951	56.982	0.010	0.010	0.000	0.000	0.000	0.000
252	A	263	ARG	1	0.810	0.861	52.044	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	264	ALA	0	0.050	0.028	52.590	0.000	0.000	0.000	0.000	0.000	0.000
254	A	265	THR	0	-0.030	-0.024	52.566	0.001	0.001	0.000	0.000	0.000	0.000
255	A	266	ARG	1	0.861	0.937	54.183	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	267	GLU	-1	-0.865	-0.912	49.905	0.010	0.010	0.000	0.000	0.000	0.000
257	A	268	GLN	0	-0.009	0.012	46.865	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	269	SER	0	-0.048	-0.013	46.616	0.001	0.001	0.000	0.000	0.000	0.000
259	A	270	VAL	0	-0.033	-0.025	43.861	0.001	0.001	0.000	0.000	0.000	0.000
260	A	271	ILE	0	-0.034	-0.011	46.862	0.000	0.000	0.000	0.000	0.000	0.000
261	A	272	ASP	-1	-0.866	-0.927	46.399	0.033	0.033	0.000	0.000	0.000	0.000
262	A	273	VAL	0	-0.037	-0.022	47.301	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	274	THR	0	-0.034	-0.016	47.716	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:SER)