FMO DATABASE

FMODB ID: 395VL

Calculation Name: 3K9E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K9E

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

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	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	310
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4513355.152969
FMO2-HF: Nuclear repulsion	4393632.127554
FMO2-HF: Total energy	-119723.025415
FMO2-MP2: Total energy	-120067.784733

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:-1:SER)

Summations of interaction energy for fragment #1(A:-1: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.
-7.349	-3.577	8.831	-6.79	-5.813	-0.016

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.023

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	VAL	0	0.059	0.026	3.799	0.007	1.736	-0.030	-0.816	-0.883	0.002
4	A	5	PHE	0	-0.010	-0.005	6.573	0.176	0.176	0.000	0.000	0.000	0.000
5	A	6	THR	0	-0.011	0.007	9.776	0.124	0.124	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.033	-0.036	13.289	-0.019	-0.019	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.032	0.024	16.535	0.020	0.020	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.814	-0.895	20.175	-0.204	-0.204	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.007	0.007	19.390	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.063	-0.032	23.210	0.018	0.018	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.036	0.002	25.926	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.895	-0.975	28.554	-0.121	-0.121	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.044	-0.017	30.330	0.000	0.000	0.000	0.000	0.000	0.000
14	A	15	MET	0	0.026	0.006	30.403	0.005	0.005	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.014	0.007	35.053	0.003	0.003	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.061	-0.071	37.955	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.881	0.932	40.126	0.052	0.052	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.050	0.030	38.730	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.001	0.001	41.905	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.049	-0.013	42.110	0.002	0.002	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.014	0.028	42.790	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.030	-0.002	37.725	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.956	-0.967	43.552	-0.049	-0.049	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.008	-0.003	46.676	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	PRO	0	-0.040	-0.017	46.604	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.020	0.005	45.276	0.002	0.002	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.041	-0.011	41.519	0.000	0.000	0.000	0.000	0.000	0.000
28	A	29	TRP	0	-0.009	0.024	37.600	0.000	0.000	0.000	0.000	0.000	0.000
29	A	30	ASN	0	0.007	0.011	35.298	0.004	0.004	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.028	0.037	32.608	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.064	-0.040	30.409	0.006	0.006	0.000	0.000	0.000	0.000
32	A	33	TYR	0	0.027	0.007	27.656	0.003	0.003	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.026	0.008	23.365	0.003	0.003	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.038	0.016	23.762	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.041	0.018	22.881	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.067	0.034	20.659	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.002	0.013	17.173	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.057	0.023	16.250	-0.067	-0.067	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.022	-0.005	17.279	-0.040	-0.040	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.002	0.013	11.199	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.017	-0.024	10.719	-0.062	-0.062	0.000	0.000	0.000	0.000
42	A	43	ASH	0	-0.040	-0.064	12.749	-0.072	-0.072	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.011	-0.005	14.374	0.042	0.042	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.002	0.001	8.179	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.003	-0.019	10.106	-0.155	-0.155	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.835	0.934	11.315	0.339	0.339	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.109	-0.047	10.832	0.111	0.111	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.030	-0.016	10.176	0.029	0.029	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.015	0.012	4.252	-0.189	-0.113	-0.001	-0.008	-0.067	0.000
50	A	51	PRO	0	0.007	0.012	4.222	0.292	0.543	-0.001	-0.065	-0.186	0.000
51	A	52	CYS	0	0.015	-0.014	5.886	-0.887	-0.887	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.012	0.005	8.467	0.297	0.297	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.024	-0.004	11.110	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.014	0.004	13.613	0.038	0.038	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.017	-0.006	16.449	0.023	0.023	0.000	0.000	0.000	0.000
56	A	57	CYS	0	-0.051	-0.008	20.112	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.013	0.019	23.426	0.004	0.004	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.079	0.029	25.897	0.005	0.005	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.058	-0.037	28.324	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.776	-0.875	29.824	-0.117	-0.117	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.093	0.041	29.811	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.035	-0.022	29.866	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.054	0.025	26.657	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.898	-0.961	25.335	-0.161	-0.161	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.057	-0.024	25.608	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.011	-0.020	22.723	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.010	0.013	20.561	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	69	HIS	0	-0.031	-0.026	20.692	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.863	0.933	19.709	0.250	0.250	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.008	-0.003	16.460	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.005	0.001	16.772	-0.042	-0.042	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.048	-0.022	17.637	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.822	-0.847	16.254	-0.303	-0.303	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.045	-0.017	13.820	-0.050	-0.050	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.022	0.000	12.421	-0.094	-0.094	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.817	-0.891	10.459	-0.496	-0.496	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.033	-0.003	12.488	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.829	0.886	9.753	0.526	0.526	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.007	0.011	14.877	0.028	0.028	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.026	-0.003	15.961	0.019	0.019	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.001	0.003	19.181	0.026	0.026	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.008	0.002	22.095	0.002	0.002	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.038	-0.035	25.473	0.010	0.010	0.000	0.000	0.000	0.000
84	A	85	PRO	0	-0.019	-0.028	28.511	0.004	0.004	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.046	-0.023	31.812	0.005	0.005	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.932	-0.948	30.393	-0.098	-0.098	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.024	0.026	31.861	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.009	-0.037	27.389	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.002	0.005	28.646	0.009	0.009	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.038	-0.027	29.699	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.024	0.002	30.669	0.003	0.003	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.020	0.014	32.466	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.059	0.032	32.528	0.003	0.003	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.039	-0.048	35.375	0.002	0.002	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.021	0.044	31.858	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	HIS	0	0.027	-0.017	38.519	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.091	-0.045	39.926	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.052	0.027	39.269	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.082	-0.077	35.391	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.833	-0.887	31.507	-0.087	-0.087	0.000	0.000	0.000	0.000
101	A	102	ARG	0	-0.144	-0.043	33.969	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.918	-0.937	36.206	-0.062	-0.062	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.021	-0.018	31.046	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.024	0.013	35.860	0.004	0.004	0.000	0.000	0.000	0.000
105	A	106	PHE	0	-0.007	-0.015	30.421	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.019	-0.003	33.018	0.009	0.009	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.052	0.012	27.871	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.977	0.971	30.162	0.087	0.087	0.000	0.000	0.000	0.000
109	A	110	ASN	0	-0.064	-0.029	31.633	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.030	0.044	30.621	0.004	0.004	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.059	0.034	27.820	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	113	CYS	0	-0.002	0.008	25.343	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.021	-0.007	25.737	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.848	0.914	27.697	0.111	0.111	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.016	0.002	20.086	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	SER	0	0.045	0.011	23.643	0.013	0.013	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.062	0.021	21.583	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.085	-0.051	21.285	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	120	HIS	0	0.015	0.009	21.015	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.015	0.013	15.879	-0.030	-0.030	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.839	-0.920	15.604	-0.221	-0.221	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.899	-0.973	14.061	-0.212	-0.212	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.049	-0.032	12.470	-0.053	-0.053	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.081	-0.038	11.140	-0.048	-0.048	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.026	-0.014	9.076	-0.146	-0.146	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.911	0.979	7.969	0.207	0.207	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.916	-0.960	3.531	-0.665	-0.458	0.002	-0.033	-0.176	0.000
128	A	129	CYS	0	-0.110	-0.033	3.322	-2.317	-1.648	0.019	-0.400	-0.288	-0.003
129	A	130	THR	0	0.015	0.014	2.113	-3.115	-3.565	8.532	-4.915	-3.166	-0.011
130	A	131	HIS	0	0.028	0.001	4.237	0.533	0.668	-0.001	-0.036	-0.099	0.000
131	A	132	PHE	0	0.011	-0.005	6.827	-0.451	-0.451	0.000	0.000	0.000	0.000
132	A	133	HIS	0	-0.009	0.011	10.090	0.125	0.125	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.018	0.005	12.989	-0.035	-0.035	0.000	0.000	0.000	0.000
134	A	135	MET	0	0.019	0.035	16.592	0.023	0.023	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.044	0.010	19.435	0.008	0.008	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.064	-0.042	22.787	0.006	0.006	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.034	-0.049	21.293	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.043	-0.017	22.180	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	PHE	0	0.017	0.007	25.193	0.016	0.016	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.041	-0.050	27.690	0.007	0.007	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.056	0.044	27.457	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	143	HIS	0	0.038	0.011	27.037	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	144	MET	0	0.027	0.034	22.925	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.014	-0.015	22.663	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.873	-0.942	22.724	-0.103	-0.103	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.068	-0.026	20.450	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.036	0.011	18.198	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.944	0.981	17.883	0.074	0.074	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.876	0.972	18.045	0.184	0.184	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.023	0.005	14.390	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.025	0.014	13.843	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.022	-0.036	14.238	0.019	0.019	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.013	0.016	12.112	0.020	0.020	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.017	0.000	8.630	0.006	0.006	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.841	0.937	10.672	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.032	-0.020	13.034	0.050	0.050	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.082	-0.033	8.362	0.102	0.102	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.029	-0.008	9.576	0.018	0.018	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.018	-0.005	7.552	0.159	0.159	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.053	-0.034	7.741	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.007	0.004	9.571	-0.158	-0.158	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.012	-0.024	12.172	0.038	0.038	0.000	0.000	0.000	0.000
163	A	164	PHE	0	0.017	-0.006	13.788	-0.049	-0.049	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.820	-0.914	17.228	-0.129	-0.129	0.000	0.000	0.000	0.000
165	A	166	PRO	0	-0.033	-0.002	19.278	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	167	ASN	0	0.083	0.069	22.281	0.011	0.011	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.042	-0.031	24.081	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.944	0.984	26.919	0.089	0.089	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.986	0.969	30.287	0.062	0.062	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.813	-0.912	32.683	-0.065	-0.065	0.000	0.000	0.000	0.000
171	A	172	MET	0	-0.074	-0.034	29.841	0.003	0.003	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.003	-0.005	29.873	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.923	-0.963	32.907	-0.040	-0.040	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.066	-0.024	33.473	0.002	0.002	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.014	-0.003	33.072	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.885	-0.928	30.570	-0.069	-0.069	0.000	0.000	0.000	0.000
177	A	178	MET	0	-0.035	-0.020	28.974	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.942	0.977	28.359	0.035	0.035	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.902	-0.969	28.659	-0.041	-0.041	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.065	-0.026	25.236	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.000	-0.009	24.030	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	183	HIS	0	0.007	0.004	23.821	0.003	0.003	0.000	0.000	0.000	0.000
183	A	184	PHE	0	0.003	0.015	19.549	0.005	0.005	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.007	-0.013	18.230	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.044	0.003	19.400	0.006	0.006	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.907	-0.940	20.964	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.062	-0.028	17.045	0.016	0.016	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.046	-0.047	16.208	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.855	-0.919	13.045	0.198	0.198	0.000	0.000	0.000	0.000
190	A	191	ILE	0	-0.025	-0.021	11.113	0.005	0.005	0.000	0.000	0.000	0.000
191	A	192	TYR	0	0.070	0.033	15.389	-0.044	-0.044	0.000	0.000	0.000	0.000
192	A	193	MET	0	-0.059	-0.033	15.311	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	PRO	0	0.045	0.032	19.092	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.002	-0.002	22.861	0.008	0.008	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.905	-0.978	24.982	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	197	GLY	0	-0.033	-0.013	28.075	0.005	0.005	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.882	-0.981	24.650	-0.091	-0.091	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.025	-0.002	26.032	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.003	-0.017	27.694	0.004	0.004	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.057	0.002	28.055	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.016	0.001	24.845	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	203	SER	0	0.058	0.031	28.456	0.006	0.006	0.000	0.000	0.000	0.000
203	A	204	PRO	0	-0.036	-0.006	30.446	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	205	HIS	0	0.007	-0.002	31.430	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	SER	0	0.034	0.004	34.030	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	THR	0	-0.013	-0.002	34.879	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	PRO	0	0.078	0.029	30.581	0.002	0.002	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.883	-0.940	29.819	0.005	0.005	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.886	0.941	30.469	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.026	-0.008	29.222	0.003	0.003	0.000	0.000	0.000	0.000
211	A	212	ILE	0	0.002	0.000	24.691	0.002	0.002	0.000	0.000	0.000	0.000
212	A	213	ALA	0	-0.016	-0.009	25.888	0.007	0.007	0.000	0.000	0.000	0.000
213	A	214	GLY	0	0.011	0.000	27.429	0.006	0.006	0.000	0.000	0.000	0.000
214	A	215	PHE	0	0.028	0.006	23.327	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.064	-0.027	21.388	0.007	0.007	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-1.027	-1.007	23.645	0.053	0.053	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.977	-0.984	22.972	0.015	0.015	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.021	0.015	21.551	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.059	-0.010	18.631	0.023	0.023	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.875	0.936	15.521	-0.216	-0.216	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.852	-0.900	13.656	0.257	0.257	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.026	0.019	17.897	-0.021	-0.021	0.000	0.000	0.000	0.000
223	A	224	ILE	0	-0.042	-0.025	16.361	0.008	0.008	0.000	0.000	0.000	0.000
224	A	225	VAL	0	-0.011	-0.006	19.747	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.850	0.936	19.898	0.133	0.133	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.947	0.941	23.512	0.016	0.016	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.056	0.042	26.164	0.003	0.003	0.000	0.000	0.000	0.000
228	A	229	ASN	0	0.037	0.024	27.505	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	GLN	0	-0.003	0.002	29.451	0.008	0.008	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.009	0.017	26.347	0.006	0.006	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.030	-0.014	22.053	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.020	-0.007	23.337	0.005	0.005	0.000	0.000	0.000	0.000
233	A	234	TYR	0	-0.066	-0.071	16.163	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	235	TYR	0	-0.002	-0.015	20.735	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	SER	0	0.062	0.038	19.239	0.003	0.003	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.037	0.016	21.061	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.035	-0.018	19.208	-0.023	-0.023	0.000	0.000	0.000	0.000
238	A	239	GLU	-1	-0.909	-0.955	19.841	0.127	0.127	0.000	0.000	0.000	0.000
239	A	240	GLN	0	0.047	0.015	23.264	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	241	PHE	0	-0.093	-0.032	19.111	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	242	HIS	0	0.037	0.022	24.127	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	243	VAL	0	-0.044	-0.003	22.585	0.005	0.005	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.881	-0.942	25.687	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	245	SER	0	-0.068	-0.051	26.975	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	246	TYR	0	-0.020	-0.005	23.299	0.008	0.008	0.000	0.000	0.000	0.000
246	A	247	PRO	0	-0.017	0.003	28.663	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.041	-0.037	28.303	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.947	-0.975	31.586	-0.051	-0.051	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.941	-0.976	30.059	-0.084	-0.084	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.087	-0.043	30.956	0.005	0.005	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.776	-0.929	29.109	-0.115	-0.115	0.000	0.000	0.000	0.000
252	A	253	PRO	0	0.002	0.021	27.088	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	254	THR	0	-0.043	-0.022	26.206	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	255	GLY	0	0.076	0.052	22.920	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.032	-0.014	21.433	-0.021	-0.021	0.000	0.000	0.000	0.000
256	A	257	GLY	0	-0.027	-0.022	21.126	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.797	-0.912	18.575	-0.221	-0.221	0.000	0.000	0.000	0.000
258	A	259	CYS	0	-0.033	-0.022	16.826	-0.052	-0.052	0.000	0.000	0.000	0.000
259	A	260	PHE	0	0.010	0.010	16.394	-0.023	-0.023	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.030	0.004	15.535	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.046	0.010	12.521	-0.027	-0.027	0.000	0.000	0.000	0.000
262	A	263	ALA	0	0.003	-0.012	11.550	-0.101	-0.101	0.000	0.000	0.000	0.000
263	A	264	TRP	0	-0.022	-0.009	12.104	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	265	ILE	0	0.006	-0.004	7.894	0.068	0.068	0.000	0.000	0.000	0.000
265	A	266	ALA	0	0.023	0.013	7.413	-0.055	-0.055	0.000	0.000	0.000	0.000
266	A	267	CYS	0	-0.011	-0.026	7.686	-0.020	-0.020	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.841	0.932	8.983	-0.161	-0.161	0.000	0.000	0.000	0.000
268	A	269	GLN	0	-0.019	0.000	2.886	0.048	1.165	0.312	-0.517	-0.911	-0.004
269	A	270	LEU	0	-0.071	-0.021	5.163	0.345	0.383	-0.001	0.000	-0.037	0.000
270	A	271	GLY	0	-0.015	0.001	7.594	0.118	0.118	0.000	0.000	0.000	0.000
271	A	272	PHE	0	-0.076	-0.041	9.519	-0.045	-0.045	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.819	-0.897	12.240	0.188	0.188	0.000	0.000	0.000	0.000
273	A	274	ALA	0	0.063	0.009	14.907	-0.037	-0.037	0.000	0.000	0.000	0.000
274	A	275	HIS	1	0.880	0.929	16.253	-0.119	-0.119	0.000	0.000	0.000	0.000
275	A	276	ARG	1	0.927	0.974	15.031	-0.040	-0.040	0.000	0.000	0.000	0.000
276	A	277	ALA	0	0.005	0.001	13.286	-0.035	-0.035	0.000	0.000	0.000	0.000
277	A	278	LEU	0	0.001	0.007	15.022	-0.040	-0.040	0.000	0.000	0.000	0.000
278	A	279	GLN	0	-0.002	0.005	18.133	-0.015	-0.015	0.000	0.000	0.000	0.000
279	A	280	TYR	0	-0.021	-0.039	15.728	0.001	0.001	0.000	0.000	0.000	0.000
280	A	281	ALA	0	0.003	0.020	16.080	-0.022	-0.022	0.000	0.000	0.000	0.000
281	A	282	ASN	0	-0.016	-0.021	17.477	-0.015	-0.015	0.000	0.000	0.000	0.000
282	A	283	ALA	0	-0.019	-0.016	20.573	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	284	CYS	0	-0.079	-0.026	17.765	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	285	GLY	0	0.036	0.015	19.798	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	286	ALA	0	-0.006	-0.008	21.789	0.005	0.005	0.000	0.000	0.000	0.000
286	A	287	LEU	0	-0.026	-0.034	21.669	0.006	0.006	0.000	0.000	0.000	0.000
287	A	288	ALA	0	0.001	0.028	21.824	0.002	0.002	0.000	0.000	0.000	0.000
288	A	289	VAL	0	0.078	0.038	23.876	0.002	0.002	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.102	-0.033	27.109	0.008	0.008	0.000	0.000	0.000	0.000
290	A	291	ARG	1	0.903	0.946	25.287	0.133	0.133	0.000	0.000	0.000	0.000
291	A	292	ARG	1	0.983	1.000	28.547	0.078	0.078	0.000	0.000	0.000	0.000
292	A	293	GLY	0	0.026	0.004	28.119	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	294	PRO	0	-0.003	0.018	25.125	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	295	MET	0	0.004	0.003	20.121	-0.020	-0.020	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.971	-0.992	22.083	-0.189	-0.189	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.004	0.010	23.502	0.010	0.010	0.000	0.000	0.000	0.000
297	A	298	THR	0	0.030	0.030	17.795	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	299	SER	0	-0.069	-0.040	18.341	0.031	0.031	0.000	0.000	0.000	0.000
299	A	300	ARG	1	0.935	0.977	16.423	0.126	0.126	0.000	0.000	0.000	0.000
300	A	301	LEU	0	0.081	0.017	12.932	0.033	0.033	0.000	0.000	0.000	0.000
301	A	302	MET	0	0.021	0.014	16.607	0.027	0.027	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.900	-0.937	20.065	-0.151	-0.151	0.000	0.000	0.000	0.000
303	A	304	ILE	0	0.060	0.027	16.476	0.019	0.019	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.845	-0.920	17.641	-0.077	-0.077	0.000	0.000	0.000	0.000
305	A	306	THR	0	-0.047	-0.027	21.230	0.021	0.021	0.000	0.000	0.000	0.000
306	A	307	PHE	0	-0.041	-0.025	23.578	0.012	0.012	0.000	0.000	0.000	0.000
307	A	308	ILE	0	0.029	0.018	20.256	0.010	0.010	0.000	0.000	0.000	0.000
308	A	309	GLN	0	0.002	0.009	24.593	0.010	0.010	0.000	0.000	0.000	0.000
309	A	310	ARG	1	0.845	0.928	26.809	0.059	0.059	0.000	0.000	0.000	0.000
310	A	311	HIS	1	0.872	0.955	27.945	0.054	0.054	0.000	0.000	0.000	0.000

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