FMO DATABASE

FMODB ID: YVQ62

Calculation Name: 3BWB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BWB

Chain ID: A

ChEMBL ID:

UniProt ID: Q4DA73

Base Structure: X-ray

Registration Date: 2023-09-20

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	291
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4269509.336455
FMO2-HF: Nuclear repulsion	4154074.887297
FMO2-HF: Total energy	-115434.449159
FMO2-MP2: Total energy	-115767.114886

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.
-18.067	-17.436	9.692	-5.575	-4.748	-0.059

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 : -0.093 / q_NPA : -0.064

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	LEU	0	-0.051	-0.007	3.250	1.750	3.509	-0.006	-0.839	-0.914	0.000
4	A	15	ILE	0	0.003	-0.013	4.990	1.631	1.729	-0.001	-0.004	-0.093	0.000
5	A	16	SER	0	-0.031	-0.041	7.813	-0.177	-0.177	0.000	0.000	0.000	0.000
6	A	17	GLY	0	-0.053	-0.019	11.257	0.023	0.023	0.000	0.000	0.000	0.000
7	A	18	GLY	0	-0.031	-0.011	10.788	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	19	TRP	0	-0.038	-0.036	11.105	0.098	0.098	0.000	0.000	0.000	0.000
9	A	20	PHE	0	0.069	0.045	8.550	-0.187	-0.187	0.000	0.000	0.000	0.000
10	A	21	ARG	1	0.822	0.879	10.401	0.957	0.957	0.000	0.000	0.000	0.000
11	A	22	GLU	-1	-0.763	-0.847	11.589	-0.813	-0.813	0.000	0.000	0.000	0.000
12	A	23	GLU	-1	-0.861	-0.939	14.221	-0.585	-0.585	0.000	0.000	0.000	0.000
13	A	24	ASN	0	0.011	-0.012	15.373	0.107	0.107	0.000	0.000	0.000	0.000
14	A	25	ASP	-1	-0.877	-0.934	17.138	-0.306	-0.306	0.000	0.000	0.000	0.000
15	A	26	GLN	0	-0.038	-0.014	19.350	0.037	0.037	0.000	0.000	0.000	0.000
16	A	27	TRP	0	-0.061	-0.031	21.132	0.048	0.048	0.000	0.000	0.000	0.000
17	A	28	PRO	0	0.009	-0.001	21.553	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	29	GLY	0	-0.030	-0.004	21.226	0.027	0.027	0.000	0.000	0.000	0.000
19	A	30	GLN	0	-0.065	-0.029	21.387	0.036	0.036	0.000	0.000	0.000	0.000
20	A	31	ALA	0	-0.007	0.003	16.939	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	32	MET	0	-0.025	0.003	17.251	0.053	0.053	0.000	0.000	0.000	0.000
22	A	33	SER	0	-0.012	-0.011	14.814	-0.087	-0.087	0.000	0.000	0.000	0.000
23	A	34	LEU	0	-0.005	0.002	14.103	0.092	0.092	0.000	0.000	0.000	0.000
24	A	35	ARG	1	0.819	0.901	13.241	0.169	0.169	0.000	0.000	0.000	0.000
25	A	36	VAL	0	0.009	0.003	8.524	0.002	0.002	0.000	0.000	0.000	0.000
26	A	37	GLU	-1	-0.910	-0.952	11.817	-0.043	-0.043	0.000	0.000	0.000	0.000
27	A	38	LYS	1	0.906	0.956	11.203	0.007	0.007	0.000	0.000	0.000	0.000
28	A	39	VAL	0	0.025	0.031	4.938	-0.189	-0.189	0.000	0.000	0.000	0.000
29	A	40	LEU	0	-0.095	-0.054	8.301	0.230	0.230	0.000	0.000	0.000	0.000
30	A	41	TYR	0	-0.020	-0.013	7.472	0.231	0.231	0.000	0.000	0.000	0.000
31	A	42	ASP	-1	-0.761	-0.878	1.882	-16.693	-18.887	9.665	-4.317	-3.154	-0.056
32	A	43	ALA	0	-0.036	-0.008	3.413	-4.196	-3.343	0.035	-0.408	-0.480	-0.003
33	A	44	PRO	0	0.001	0.011	5.449	0.477	0.477	0.000	0.000	0.000	0.000
34	A	45	THR	0	0.005	-0.015	8.250	0.132	0.132	0.000	0.000	0.000	0.000
35	A	46	LYS	1	0.833	0.900	11.558	0.175	0.175	0.000	0.000	0.000	0.000
36	A	47	PHE	0	-0.114	-0.062	14.040	0.075	0.075	0.000	0.000	0.000	0.000
37	A	48	GLN	0	0.004	0.003	12.876	0.081	0.081	0.000	0.000	0.000	0.000
38	A	49	HIS	0	-0.056	-0.024	4.276	1.032	1.147	-0.001	-0.007	-0.107	0.000
39	A	50	LEU	0	-0.007	0.013	9.228	0.071	0.071	0.000	0.000	0.000	0.000
40	A	51	THR	0	-0.012	-0.025	5.768	-0.327	-0.327	0.000	0.000	0.000	0.000
41	A	52	ILE	0	-0.014	-0.013	7.919	0.345	0.345	0.000	0.000	0.000	0.000
42	A	53	PHE	0	-0.005	-0.019	8.853	0.023	0.023	0.000	0.000	0.000	0.000
43	A	54	GLU	-1	-0.821	-0.878	10.688	-0.226	-0.226	0.000	0.000	0.000	0.000
44	A	55	SER	0	-0.009	-0.022	13.216	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	56	ASP	-1	-0.775	-0.890	15.233	-0.173	-0.173	0.000	0.000	0.000	0.000
46	A	57	PRO	0	0.039	0.025	17.762	0.005	0.005	0.000	0.000	0.000	0.000
47	A	58	LYS	1	0.825	0.915	20.676	0.130	0.130	0.000	0.000	0.000	0.000
48	A	59	GLY	0	-0.029	-0.009	21.534	0.006	0.006	0.000	0.000	0.000	0.000
49	A	60	PRO	0	-0.036	-0.022	22.236	0.007	0.007	0.000	0.000	0.000	0.000
50	A	61	TRP	0	-0.012	-0.022	18.585	0.011	0.011	0.000	0.000	0.000	0.000
51	A	62	GLY	0	0.041	0.053	19.216	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	63	THR	0	0.012	-0.007	14.429	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	64	VAL	0	-0.032	-0.019	13.297	0.013	0.013	0.000	0.000	0.000	0.000
54	A	65	MET	0	-0.023	-0.013	12.452	-0.075	-0.075	0.000	0.000	0.000	0.000
55	A	66	ALA	0	0.004	-0.005	10.625	0.068	0.068	0.000	0.000	0.000	0.000
56	A	67	LEU	0	0.006	0.003	11.266	-0.127	-0.127	0.000	0.000	0.000	0.000
57	A	68	ASP	-1	-0.846	-0.921	11.222	-0.688	-0.688	0.000	0.000	0.000	0.000
58	A	69	GLY	0	-0.008	0.002	10.900	0.037	0.037	0.000	0.000	0.000	0.000
59	A	70	CYS	0	-0.083	-0.046	11.709	0.087	0.087	0.000	0.000	0.000	0.000
60	A	71	ILE	0	-0.011	-0.022	14.252	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	72	GLN	0	-0.094	-0.045	15.400	0.102	0.102	0.000	0.000	0.000	0.000
62	A	73	VAL	0	0.013	0.001	16.776	0.066	0.066	0.000	0.000	0.000	0.000
63	A	74	THR	0	-0.007	-0.019	16.849	-0.045	-0.045	0.000	0.000	0.000	0.000
64	A	75	ASP	-1	-0.828	-0.921	19.002	-0.228	-0.228	0.000	0.000	0.000	0.000
65	A	76	TYR	0	-0.100	-0.041	21.548	0.031	0.031	0.000	0.000	0.000	0.000
66	A	77	ASP	-1	-0.801	-0.877	21.832	-0.311	-0.311	0.000	0.000	0.000	0.000
67	A	78	GLU	-1	-0.734	-0.818	22.256	-0.195	-0.195	0.000	0.000	0.000	0.000
68	A	79	PHE	0	0.017	0.003	23.755	0.006	0.006	0.000	0.000	0.000	0.000
69	A	80	VAL	0	-0.039	-0.014	27.153	0.012	0.012	0.000	0.000	0.000	0.000
70	A	81	TYR	0	0.007	-0.035	24.406	0.013	0.013	0.000	0.000	0.000	0.000
71	A	82	HIS	0	-0.007	-0.022	22.840	0.004	0.004	0.000	0.000	0.000	0.000
72	A	83	GLU	-1	-0.746	-0.877	28.068	-0.127	-0.127	0.000	0.000	0.000	0.000
73	A	84	VAL	0	-0.003	0.004	30.637	0.012	0.012	0.000	0.000	0.000	0.000
74	A	85	LEU	0	0.018	0.018	27.245	0.013	0.013	0.000	0.000	0.000	0.000
75	A	86	GLY	0	0.012	0.016	31.204	0.009	0.009	0.000	0.000	0.000	0.000
76	A	87	HIS	0	-0.015	-0.001	32.945	0.014	0.014	0.000	0.000	0.000	0.000
77	A	88	THR	0	0.010	-0.017	34.693	0.009	0.009	0.000	0.000	0.000	0.000
78	A	89	SER	0	-0.032	-0.017	34.476	0.009	0.009	0.000	0.000	0.000	0.000
79	A	90	LEU	0	0.029	0.012	35.989	0.008	0.008	0.000	0.000	0.000	0.000
80	A	91	CYS	0	-0.017	0.010	39.118	0.007	0.007	0.000	0.000	0.000	0.000
81	A	92	SER	0	-0.019	-0.017	40.303	0.005	0.005	0.000	0.000	0.000	0.000
82	A	93	HIS	0	0.011	0.009	41.949	0.003	0.003	0.000	0.000	0.000	0.000
83	A	94	PRO	0	-0.001	0.001	43.734	0.000	0.000	0.000	0.000	0.000	0.000
84	A	95	LYS	1	0.777	0.863	45.743	0.058	0.058	0.000	0.000	0.000	0.000
85	A	96	PRO	0	-0.016	0.006	40.439	0.002	0.002	0.000	0.000	0.000	0.000
86	A	97	GLU	-1	-0.769	-0.847	41.908	-0.057	-0.057	0.000	0.000	0.000	0.000
87	A	98	ARG	1	0.840	0.920	38.228	0.069	0.069	0.000	0.000	0.000	0.000
88	A	99	VAL	0	0.007	0.001	34.436	0.000	0.000	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.020	-0.006	32.499	0.003	0.003	0.000	0.000	0.000	0.000
90	A	101	ILE	0	0.001	0.002	27.835	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	102	ILE	0	-0.025	-0.015	27.384	0.006	0.006	0.000	0.000	0.000	0.000
92	A	103	GLY	0	0.046	0.025	23.968	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	104	GLY	0	0.073	0.030	23.459	0.019	0.019	0.000	0.000	0.000	0.000
94	A	105	GLY	0	-0.023	-0.019	21.614	0.017	0.017	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.827	-0.920	19.567	-0.266	-0.266	0.000	0.000	0.000	0.000
96	A	107	GLY	0	0.003	-0.015	20.974	0.019	0.019	0.000	0.000	0.000	0.000
97	A	108	GLY	0	0.039	0.013	23.996	0.020	0.020	0.000	0.000	0.000	0.000
98	A	109	VAL	0	0.017	-0.006	25.649	0.018	0.018	0.000	0.000	0.000	0.000
99	A	110	LEU	0	-0.011	-0.009	27.775	0.014	0.014	0.000	0.000	0.000	0.000
100	A	111	ARG	1	0.724	0.811	26.171	0.183	0.183	0.000	0.000	0.000	0.000
101	A	112	GLU	-1	-0.766	-0.828	29.643	-0.127	-0.127	0.000	0.000	0.000	0.000
102	A	113	VAL	0	0.003	-0.007	32.087	0.010	0.010	0.000	0.000	0.000	0.000
103	A	114	LEU	0	-0.012	-0.004	31.866	0.009	0.009	0.000	0.000	0.000	0.000
104	A	115	ARG	1	0.805	0.894	31.777	0.127	0.127	0.000	0.000	0.000	0.000
105	A	116	HIS	0	0.008	-0.003	36.910	0.012	0.012	0.000	0.000	0.000	0.000
106	A	117	GLY	0	0.000	-0.002	39.691	0.001	0.001	0.000	0.000	0.000	0.000
107	A	118	THR	0	-0.052	-0.036	42.184	0.003	0.003	0.000	0.000	0.000	0.000
108	A	119	VAL	0	-0.036	-0.004	36.891	0.002	0.002	0.000	0.000	0.000	0.000
109	A	120	GLU	-1	-0.885	-0.942	40.028	-0.054	-0.054	0.000	0.000	0.000	0.000
110	A	121	HIS	0	-0.062	-0.043	36.079	0.005	0.005	0.000	0.000	0.000	0.000
111	A	122	CYS	0	-0.008	-0.002	32.787	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	123	ASP	-1	-0.754	-0.821	33.371	-0.077	-0.077	0.000	0.000	0.000	0.000
113	A	124	LEU	0	0.018	0.003	25.555	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	125	VAL	0	-0.053	-0.033	27.160	0.011	0.011	0.000	0.000	0.000	0.000
115	A	126	ASP	-1	-0.766	-0.873	22.000	-0.273	-0.273	0.000	0.000	0.000	0.000
116	A	127	ILE	0	-0.011	-0.012	19.722	0.026	0.026	0.000	0.000	0.000	0.000
117	A	128	ASP	-1	-0.757	-0.857	15.244	-0.393	-0.393	0.000	0.000	0.000	0.000
118	A	129	GLY	0	0.034	-0.004	18.593	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	130	GLU	-1	-0.877	-0.939	13.107	-0.246	-0.246	0.000	0.000	0.000	0.000
120	A	131	VAL	0	0.066	0.026	14.104	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	132	MET	0	-0.049	0.013	15.860	0.024	0.024	0.000	0.000	0.000	0.000
122	A	133	GLU	-1	-0.846	-0.909	16.994	-0.109	-0.109	0.000	0.000	0.000	0.000
123	A	134	GLN	0	0.003	0.005	12.285	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	135	SER	0	0.045	0.012	15.464	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	136	LYS	1	0.745	0.869	18.023	0.149	0.149	0.000	0.000	0.000	0.000
126	A	137	GLN	0	-0.090	-0.031	15.254	0.000	0.000	0.000	0.000	0.000	0.000
127	A	138	HIS	0	-0.017	-0.023	12.783	0.058	0.058	0.000	0.000	0.000	0.000
128	A	139	PHE	0	0.056	0.037	14.737	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	140	PRO	0	0.046	0.023	19.767	0.010	0.010	0.000	0.000	0.000	0.000
130	A	141	GLN	0	-0.065	-0.046	23.092	0.014	0.014	0.000	0.000	0.000	0.000
131	A	142	ILE	0	-0.016	0.025	20.566	0.008	0.008	0.000	0.000	0.000	0.000
132	A	143	SER	0	0.054	0.007	21.416	0.023	0.023	0.000	0.000	0.000	0.000
133	A	144	ARG	1	0.916	0.961	23.908	0.105	0.105	0.000	0.000	0.000	0.000
134	A	145	SER	0	0.013	-0.001	27.188	0.011	0.011	0.000	0.000	0.000	0.000
135	A	146	LEU	0	-0.036	-0.014	22.971	0.009	0.009	0.000	0.000	0.000	0.000
136	A	147	ALA	0	-0.041	-0.018	27.608	0.008	0.008	0.000	0.000	0.000	0.000
137	A	148	ASP	-1	-0.794	-0.868	30.333	-0.070	-0.070	0.000	0.000	0.000	0.000
138	A	149	PRO	0	-0.030	-0.023	33.424	0.000	0.000	0.000	0.000	0.000	0.000
139	A	150	ARG	1	0.761	0.871	36.254	0.081	0.081	0.000	0.000	0.000	0.000
140	A	151	ALA	0	0.009	0.019	31.371	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	152	THR	0	-0.098	-0.058	32.463	0.010	0.010	0.000	0.000	0.000	0.000
142	A	153	VAL	0	0.060	0.035	25.753	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.783	0.882	27.819	0.096	0.096	0.000	0.000	0.000	0.000
144	A	155	VAL	0	0.037	0.018	21.636	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	156	GLY	0	-0.039	-0.030	24.606	0.020	0.020	0.000	0.000	0.000	0.000
146	A	157	ASP	-1	-0.809	-0.901	25.536	-0.121	-0.121	0.000	0.000	0.000	0.000
147	A	158	GLY	0	0.063	0.030	26.863	0.010	0.010	0.000	0.000	0.000	0.000
148	A	159	LEU	0	-0.026	-0.014	27.441	0.008	0.008	0.000	0.000	0.000	0.000
149	A	160	ALA	0	-0.038	-0.040	30.519	0.009	0.009	0.000	0.000	0.000	0.000
150	A	161	PHE	0	-0.008	0.006	31.236	0.007	0.007	0.000	0.000	0.000	0.000
151	A	162	VAL	0	0.011	0.007	32.893	0.007	0.007	0.000	0.000	0.000	0.000
152	A	163	ARG	1	0.907	0.966	33.561	0.069	0.069	0.000	0.000	0.000	0.000
153	A	164	GLN	0	-0.051	-0.025	34.636	0.007	0.007	0.000	0.000	0.000	0.000
154	A	165	THR	0	-0.020	0.007	36.258	0.004	0.004	0.000	0.000	0.000	0.000
155	A	166	PRO	0	0.005	0.013	38.815	0.000	0.000	0.000	0.000	0.000	0.000
156	A	167	ASP	-1	-0.805	-0.897	42.186	-0.059	-0.059	0.000	0.000	0.000	0.000
157	A	168	ASN	0	-0.100	-0.060	44.043	0.001	0.001	0.000	0.000	0.000	0.000
158	A	169	THR	0	-0.024	-0.008	40.077	0.003	0.003	0.000	0.000	0.000	0.000
159	A	170	TYR	0	-0.040	-0.053	36.526	0.000	0.000	0.000	0.000	0.000	0.000
160	A	171	ASP	-1	-0.810	-0.891	40.754	-0.067	-0.067	0.000	0.000	0.000	0.000
161	A	172	VAL	0	0.022	-0.004	36.087	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	173	VAL	0	-0.005	0.006	33.843	0.001	0.001	0.000	0.000	0.000	0.000
163	A	174	ILE	0	-0.016	-0.012	29.918	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	175	ILE	0	-0.029	-0.009	28.335	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	176	ASP	-1	-0.783	-0.884	24.991	-0.257	-0.257	0.000	0.000	0.000	0.000
166	A	177	THR	0	0.026	-0.002	22.493	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	178	THR	0	0.061	-0.004	22.850	0.028	0.028	0.000	0.000	0.000	0.000
168	A	179	ASH	0	-0.074	-0.047	21.587	0.017	0.017	0.000	0.000	0.000	0.000
169	A	180	PRO	0	0.004	0.001	19.516	0.026	0.026	0.000	0.000	0.000	0.000
170	A	181	ALA	0	0.037	0.016	22.288	0.024	0.024	0.000	0.000	0.000	0.000
171	A	182	GLY	0	-0.080	-0.032	25.750	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	183	PRO	0	0.056	0.006	26.774	0.015	0.015	0.000	0.000	0.000	0.000
173	A	184	ALA	0	0.042	0.028	29.601	0.013	0.013	0.000	0.000	0.000	0.000
174	A	185	SER	0	0.017	0.047	30.173	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	186	LYS	1	0.899	0.927	28.195	0.127	0.127	0.000	0.000	0.000	0.000
176	A	187	LEU	0	-0.018	-0.017	26.264	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	188	PHE	0	0.006	0.013	25.896	0.014	0.014	0.000	0.000	0.000	0.000
178	A	189	GLY	0	0.056	0.035	31.237	0.003	0.003	0.000	0.000	0.000	0.000
179	A	190	GLU	-1	-0.946	-0.982	32.600	-0.080	-0.080	0.000	0.000	0.000	0.000
180	A	191	ALA	0	-0.020	-0.008	34.867	0.004	0.004	0.000	0.000	0.000	0.000
181	A	192	PHE	0	0.036	0.022	30.148	0.004	0.004	0.000	0.000	0.000	0.000
182	A	193	TYR	0	0.022	-0.019	30.881	0.003	0.003	0.000	0.000	0.000	0.000
183	A	194	LYS	1	0.854	0.925	36.114	0.080	0.080	0.000	0.000	0.000	0.000
184	A	195	ASP	-1	-0.795	-0.908	36.364	-0.071	-0.071	0.000	0.000	0.000	0.000
185	A	196	VAL	0	-0.014	-0.013	34.138	0.003	0.003	0.000	0.000	0.000	0.000
186	A	197	LEU	0	-0.006	0.015	37.442	0.003	0.003	0.000	0.000	0.000	0.000
187	A	198	ARG	1	0.725	0.842	39.533	0.068	0.068	0.000	0.000	0.000	0.000
188	A	199	ILE	0	-0.034	-0.008	36.391	0.004	0.004	0.000	0.000	0.000	0.000
189	A	200	LEU	0	-0.002	0.020	38.659	0.001	0.001	0.000	0.000	0.000	0.000
190	A	201	LYS	1	0.810	0.889	41.756	0.068	0.068	0.000	0.000	0.000	0.000
191	A	202	PRO	0	-0.010	-0.018	45.166	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	203	ASP	-1	-0.838	-0.901	47.021	-0.061	-0.061	0.000	0.000	0.000	0.000
193	A	204	GLY	0	-0.001	0.015	42.891	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	205	ILE	0	-0.024	-0.014	38.426	0.000	0.000	0.000	0.000	0.000	0.000
195	A	206	CYS	0	0.011	0.000	35.202	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	207	CYS	0	-0.060	-0.012	33.045	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	208	ASN	0	0.034	0.022	28.902	0.008	0.008	0.000	0.000	0.000	0.000
198	A	209	GLN	0	0.057	0.073	23.037	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	210	GLY	0	-0.005	-0.015	28.350	0.008	0.008	0.000	0.000	0.000	0.000
200	A	211	GLU	-1	-0.699	-0.848	24.027	-0.311	-0.311	0.000	0.000	0.000	0.000
201	A	212	SER	0	0.004	0.010	26.873	0.021	0.021	0.000	0.000	0.000	0.000
202	A	213	ILE	0	-0.038	-0.042	28.590	0.005	0.005	0.000	0.000	0.000	0.000
203	A	214	TRP	0	-0.057	-0.043	28.879	0.020	0.020	0.000	0.000	0.000	0.000
204	A	215	LEU	0	-0.020	0.004	24.028	0.002	0.002	0.000	0.000	0.000	0.000
205	A	216	ASP	-1	-0.774	-0.891	27.532	-0.196	-0.196	0.000	0.000	0.000	0.000
206	A	217	LEU	0	-0.003	0.011	29.441	0.007	0.007	0.000	0.000	0.000	0.000
207	A	218	GLU	-1	-0.832	-0.923	32.721	-0.150	-0.150	0.000	0.000	0.000	0.000
208	A	219	LEU	0	-0.074	-0.019	27.586	0.015	0.015	0.000	0.000	0.000	0.000
209	A	220	ILE	0	0.013	0.021	30.957	0.010	0.010	0.000	0.000	0.000	0.000
210	A	221	GLU	-1	-0.835	-0.891	33.126	-0.104	-0.104	0.000	0.000	0.000	0.000
211	A	222	LYS	1	0.838	0.897	32.223	0.157	0.157	0.000	0.000	0.000	0.000
212	A	223	MET	0	-0.019	0.022	30.447	0.005	0.005	0.000	0.000	0.000	0.000
213	A	224	SER	0	0.063	0.036	34.613	0.009	0.009	0.000	0.000	0.000	0.000
214	A	225	ARG	1	0.782	0.891	37.454	0.110	0.110	0.000	0.000	0.000	0.000
215	A	226	PHE	0	0.085	0.039	35.236	0.005	0.005	0.000	0.000	0.000	0.000
216	A	227	ILE	0	0.020	0.011	34.433	0.006	0.006	0.000	0.000	0.000	0.000
217	A	228	ARG	1	0.815	0.888	38.649	0.105	0.105	0.000	0.000	0.000	0.000
218	A	229	GLU	-1	-0.929	-0.975	40.817	-0.086	-0.086	0.000	0.000	0.000	0.000
219	A	230	THR	0	-0.095	-0.051	38.845	0.005	0.005	0.000	0.000	0.000	0.000
220	A	231	GLY	0	0.010	0.003	41.393	0.004	0.004	0.000	0.000	0.000	0.000
221	A	232	PHE	0	-0.029	-0.005	38.877	0.002	0.002	0.000	0.000	0.000	0.000
222	A	233	ALA	0	-0.003	0.004	43.235	0.000	0.000	0.000	0.000	0.000	0.000
223	A	234	SER	0	-0.052	-0.027	44.296	0.001	0.001	0.000	0.000	0.000	0.000
224	A	235	VAL	0	0.003	-0.004	37.952	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	236	GLN	0	-0.076	-0.030	39.444	0.004	0.004	0.000	0.000	0.000	0.000
226	A	237	TYR	0	-0.027	-0.037	30.557	0.001	0.001	0.000	0.000	0.000	0.000
227	A	238	ALA	0	0.030	0.018	34.771	0.007	0.007	0.000	0.000	0.000	0.000
228	A	239	LEU	0	-0.024	-0.019	31.744	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	240	MET	0	-0.008	0.012	28.754	0.007	0.007	0.000	0.000	0.000	0.000
230	A	241	HIS	0	-0.013	0.003	29.667	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	242	VAL	0	0.046	0.028	23.260	0.006	0.006	0.000	0.000	0.000	0.000
232	A	243	PRO	0	-0.040	-0.027	24.227	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	244	THR	0	-0.033	-0.049	19.113	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	245	TYR	0	0.016	0.000	19.690	-0.047	-0.047	0.000	0.000	0.000	0.000
235	A	246	PRO	0	0.022	-0.001	19.364	0.032	0.032	0.000	0.000	0.000	0.000
236	A	247	CYS	0	-0.079	-0.024	21.811	0.013	0.013	0.000	0.000	0.000	0.000
237	A	248	GLY	0	-0.006	0.005	24.731	0.025	0.025	0.000	0.000	0.000	0.000
238	A	249	SER	0	-0.042	-0.031	26.446	0.015	0.015	0.000	0.000	0.000	0.000
239	A	250	ILE	0	0.055	0.059	23.721	0.008	0.008	0.000	0.000	0.000	0.000
240	A	251	GLY	0	0.029	0.000	27.407	0.016	0.016	0.000	0.000	0.000	0.000
241	A	252	THR	0	-0.008	-0.005	29.100	-0.012	-0.012	0.000	0.000	0.000	0.000
242	A	253	LEU	0	-0.028	-0.010	31.589	0.010	0.010	0.000	0.000	0.000	0.000
243	A	254	VAL	0	0.039	0.016	34.557	0.000	0.000	0.000	0.000	0.000	0.000
244	A	255	CYS	0	-0.010	-0.025	36.882	0.003	0.003	0.000	0.000	0.000	0.000
245	A	256	SER	0	-0.015	-0.002	39.723	0.001	0.001	0.000	0.000	0.000	0.000
246	A	257	LYS	1	0.834	0.909	42.919	0.069	0.069	0.000	0.000	0.000	0.000
247	A	258	LYS	1	0.793	0.894	44.637	0.062	0.062	0.000	0.000	0.000	0.000
248	A	259	ALA	0	0.045	0.004	47.543	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	260	GLY	0	-0.033	-0.019	49.867	0.002	0.002	0.000	0.000	0.000	0.000
250	A	261	VAL	0	-0.017	0.004	46.055	0.001	0.001	0.000	0.000	0.000	0.000
251	A	262	ASP	-1	-0.785	-0.857	46.274	-0.084	-0.084	0.000	0.000	0.000	0.000
252	A	263	VAL	0	0.061	0.023	40.967	0.001	0.001	0.000	0.000	0.000	0.000
253	A	264	THR	0	-0.059	-0.037	41.952	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	265	LYS	1	0.789	0.860	43.334	0.079	0.079	0.000	0.000	0.000	0.000
255	A	266	PRO	0	-0.003	0.011	42.522	0.001	0.001	0.000	0.000	0.000	0.000
256	A	267	LEU	0	-0.026	0.004	44.469	0.004	0.004	0.000	0.000	0.000	0.000
257	A	268	ARG	1	0.768	0.869	41.293	0.084	0.084	0.000	0.000	0.000	0.000
258	A	269	PRO	0	0.029	0.024	43.929	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	270	VAL	0	0.046	0.013	39.228	0.002	0.002	0.000	0.000	0.000	0.000
260	A	271	GLU	-1	-0.812	-0.888	42.580	-0.084	-0.084	0.000	0.000	0.000	0.000
261	A	272	ASP	-1	-0.936	-0.949	44.945	-0.060	-0.060	0.000	0.000	0.000	0.000
262	A	273	MET	0	-0.098	-0.047	42.234	0.002	0.002	0.000	0.000	0.000	0.000
263	A	274	PRO	0	-0.015	-0.016	43.235	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	275	PHE	0	0.049	0.015	37.573	0.000	0.000	0.000	0.000	0.000	0.000
265	A	276	ALA	0	0.030	0.030	38.511	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	277	LYS	1	0.909	0.939	39.155	0.067	0.067	0.000	0.000	0.000	0.000
267	A	278	ASP	-1	-0.897	-0.942	35.495	-0.087	-0.087	0.000	0.000	0.000	0.000
268	A	279	LEU	0	-0.069	0.004	34.081	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	280	LYS	1	0.755	0.843	30.269	0.129	0.129	0.000	0.000	0.000	0.000
270	A	281	TYR	0	-0.050	-0.040	31.656	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	282	TYR	0	-0.018	-0.035	33.717	0.005	0.005	0.000	0.000	0.000	0.000
272	A	283	ASP	-1	-0.804	-0.891	35.919	-0.098	-0.098	0.000	0.000	0.000	0.000
273	A	284	SER	0	-0.014	-0.069	39.735	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	285	GLU	-1	-0.886	-0.927	42.367	-0.081	-0.081	0.000	0.000	0.000	0.000
275	A	286	MET	0	-0.014	-0.008	35.381	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	287	HIS	0	-0.013	0.024	38.367	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	288	LYS	1	0.775	0.874	39.534	0.081	0.081	0.000	0.000	0.000	0.000
278	A	289	ALA	0	-0.043	-0.020	39.424	0.000	0.000	0.000	0.000	0.000	0.000
279	A	290	SER	0	-0.004	0.003	35.787	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	291	PHE	0	0.049	0.024	37.227	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	292	ALA	0	-0.078	-0.029	39.833	0.004	0.004	0.000	0.000	0.000	0.000
282	A	293	LEU	0	-0.033	-0.005	36.577	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	294	PRO	0	0.035	0.013	36.811	0.008	0.008	0.000	0.000	0.000	0.000
284	A	295	ARG	1	0.930	0.940	40.011	0.089	0.089	0.000	0.000	0.000	0.000
285	A	296	PHE	0	-0.024	-0.004	35.075	0.008	0.008	0.000	0.000	0.000	0.000
286	A	297	ALA	0	0.085	0.041	36.794	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	298	ARG	1	0.924	0.969	38.732	0.093	0.093	0.000	0.000	0.000	0.000
288	A	299	HIS	0	-0.036	-0.027	38.781	0.005	0.005	0.000	0.000	0.000	0.000
289	A	300	ILE	0	0.029	0.025	35.936	0.005	0.005	0.000	0.000	0.000	0.000
290	A	301	ASN	0	0.020	0.018	39.215	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	302	ASN	0	-0.037	-0.001	42.162	0.002	0.002	0.000	0.000	0.000	0.000

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