FMO DATABASE

FMODB ID: 491KN

Calculation Name: 3CUC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CUC

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A4T4

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3743919.000426
FMO2-HF: Nuclear repulsion	3638474.416605
FMO2-HF: Total energy	-105444.583822
FMO2-MP2: Total energy	-105754.673607

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:4:SER)

Summations of interaction energy for fragment #1(A:4: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.
-12.68	-7.527	0.84	-2.302	-3.69	0.016

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.004

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	6	ILE	0	0.070	0.028	3.009	-2.194	0.326	0.197	-1.169	-1.547	0.006
4	A	7	LYS	1	0.995	0.995	2.849	-8.881	-6.490	0.643	-1.068	-1.966	0.010
5	A	8	GLN	0	0.001	0.015	4.246	-1.626	-1.384	0.000	-0.065	-0.177	0.000
6	A	9	LEU	0	0.020	0.012	5.897	-0.177	-0.177	0.000	0.000	0.000	0.000
7	A	10	TYR	0	0.040	0.016	7.826	-0.318	-0.318	0.000	0.000	0.000	0.000
8	A	11	SER	0	-0.016	0.001	8.296	-0.398	-0.398	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.925	0.955	9.946	-0.408	-0.408	0.000	0.000	0.000	0.000
10	A	13	TRP	0	0.046	0.031	11.898	-0.130	-0.130	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.958	0.978	13.111	-0.727	-0.727	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.059	-0.036	14.310	-0.105	-0.105	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.048	-0.025	15.874	-0.061	-0.061	0.000	0.000	0.000	0.000
14	A	17	GLN	0	-0.092	-0.007	17.448	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	18	PRO	0	-0.004	-0.002	20.170	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.011	-0.009	19.702	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.879	0.940	23.547	-0.177	-0.177	0.000	0.000	0.000	0.000
18	A	21	PRO	0	0.044	0.019	26.827	0.014	0.014	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.830	-0.927	29.069	0.159	0.159	0.000	0.000	0.000	0.000
20	A	23	ASP	-1	-0.805	-0.894	24.325	0.181	0.181	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.025	-0.017	23.273	0.021	0.021	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.858	0.922	25.426	-0.156	-0.156	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.858	0.923	24.973	-0.183	-0.183	0.000	0.000	0.000	0.000
24	A	27	TRP	0	0.008	0.001	18.505	0.003	0.003	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.037	-0.041	23.854	0.020	0.020	0.000	0.000	0.000	0.000
26	A	29	ASP	-1	-0.825	-0.898	25.632	0.188	0.188	0.000	0.000	0.000	0.000
27	A	30	LYS	1	0.837	0.896	22.801	-0.247	-0.247	0.000	0.000	0.000	0.000
28	A	31	PHE	0	0.009	0.002	20.813	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.930	0.965	24.030	-0.190	-0.190	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.015	-0.001	27.330	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.781	-0.873	22.480	0.297	0.297	0.000	0.000	0.000	0.000
32	A	35	PHE	0	0.030	0.013	22.960	0.001	0.001	0.000	0.000	0.000	0.000
33	A	36	ASN	0	-0.017	-0.006	25.101	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	37	TYR	0	0.018	0.012	27.806	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	38	ASN	0	0.025	0.009	24.784	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	39	SER	0	-0.005	0.013	25.780	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	40	ASN	0	0.048	-0.008	26.931	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	41	HIS	0	-0.026	-0.001	29.152	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.026	-0.010	24.061	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.855	-0.893	28.722	0.208	0.208	0.000	0.000	0.000	0.000
41	A	44	GLY	0	-0.009	0.002	31.812	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	45	ASN	0	-0.007	0.006	33.595	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	46	THR	0	-0.015	-0.010	34.317	0.003	0.003	0.000	0.000	0.000	0.000
44	A	47	LEU	0	0.000	0.013	35.458	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	48	THR	0	0.013	-0.018	34.656	0.008	0.008	0.000	0.000	0.000	0.000
46	A	49	TYR	0	0.056	0.020	27.400	0.000	0.000	0.000	0.000	0.000	0.000
47	A	50	GLY	0	-0.012	-0.002	33.313	0.004	0.004	0.000	0.000	0.000	0.000
48	A	51	GLN	0	-0.012	-0.008	36.331	0.005	0.005	0.000	0.000	0.000	0.000
49	A	52	THR	0	0.042	0.003	31.997	0.002	0.002	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.881	0.924	31.043	-0.151	-0.151	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.003	-0.012	34.426	0.002	0.002	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.050	0.059	36.198	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.046	-0.031	31.552	0.001	0.001	0.000	0.000	0.000	0.000
54	A	57	MET	0	-0.085	-0.038	32.581	0.010	0.010	0.000	0.000	0.000	0.000
55	A	58	PHE	0	-0.030	-0.015	36.125	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	59	GLY	0	-0.001	0.024	39.276	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.972	-0.980	40.948	0.086	0.086	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.030	-0.015	41.201	0.005	0.005	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.009	-0.022	41.055	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.002	0.013	42.613	0.004	0.004	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.006	-0.006	43.816	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	65	ALA	0	0.042	0.035	41.893	0.004	0.004	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.015	-0.031	42.489	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	67	LEU	0	0.054	0.013	43.005	0.004	0.004	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.961	0.961	39.825	-0.115	-0.115	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.859	-0.889	38.801	0.123	0.123	0.000	0.000	0.000	0.000
67	A	70	TYR	0	0.029	-0.002	38.117	0.006	0.006	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.810	-0.894	38.992	0.122	0.122	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.736	-0.841	36.174	0.148	0.148	0.000	0.000	0.000	0.000
70	A	73	MET	0	-0.067	-0.004	32.421	0.017	0.017	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.791	0.872	34.243	-0.108	-0.108	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.008	0.009	35.876	0.006	0.006	0.000	0.000	0.000	0.000
73	A	76	HIS	0	0.032	-0.006	27.642	0.015	0.015	0.000	0.000	0.000	0.000
74	A	77	ASN	0	0.005	0.006	31.207	0.025	0.025	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.015	-0.003	32.072	0.008	0.008	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.068	0.027	31.791	0.004	0.004	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.045	-0.023	25.602	0.016	0.016	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.837	-0.914	28.535	0.252	0.252	0.000	0.000	0.000	0.000
79	A	82	MET	0	-0.015	0.008	30.731	0.003	0.003	0.000	0.000	0.000	0.000
80	A	83	ILE	0	0.000	0.006	24.604	0.005	0.005	0.000	0.000	0.000	0.000
81	A	84	LYS	1	0.799	0.888	25.650	-0.246	-0.246	0.000	0.000	0.000	0.000
82	A	85	GLN	0	-0.021	-0.012	27.183	0.004	0.004	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.818	-0.896	28.735	0.219	0.219	0.000	0.000	0.000	0.000
84	A	87	ALA	0	-0.014	-0.008	23.899	0.004	0.004	0.000	0.000	0.000	0.000
85	A	88	GLN	0	-0.034	-0.024	25.507	0.021	0.021	0.000	0.000	0.000	0.000
86	A	89	ASP	-1	-0.832	-0.885	26.833	0.212	0.212	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.916	0.941	23.460	-0.333	-0.333	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.927	-0.947	26.936	0.209	0.209	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.759	0.872	29.649	-0.221	-0.221	0.000	0.000	0.000	0.000
90	A	93	PRO	0	0.042	0.034	28.677	0.023	0.023	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.023	-0.010	25.995	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	95	THR	0	0.060	0.026	29.165	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.706	-0.828	32.479	0.167	0.167	0.000	0.000	0.000	0.000
94	A	97	SER	0	-0.005	-0.006	34.338	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	98	PHE	0	0.005	0.013	29.160	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	99	ILE	0	0.026	0.006	29.484	0.002	0.002	0.000	0.000	0.000	0.000
97	A	100	ARG	1	0.810	0.905	32.577	-0.140	-0.140	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.824	-0.902	36.004	0.138	0.138	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.043	-0.002	29.189	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	103	ASN	0	-0.013	-0.010	33.834	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	104	ARG	1	0.899	0.930	35.338	-0.138	-0.138	0.000	0.000	0.000	0.000
102	A	105	THR	0	-0.050	-0.013	35.471	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	106	ILE	0	-0.076	-0.049	31.722	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.043	-0.011	35.420	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	108	VAL	0	0.003	-0.002	38.126	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	109	GLN	0	-0.036	-0.025	40.980	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	110	ASP	-1	-0.887	-0.939	43.299	0.107	0.107	0.000	0.000	0.000	0.000
108	A	111	TYR	0	-0.014	-0.010	39.879	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	112	TRP	0	0.017	0.012	45.849	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.837	0.905	44.240	-0.098	-0.098	0.000	0.000	0.000	0.000
111	A	129	VAL	0	-0.033	-0.020	40.027	0.000	0.000	0.000	0.000	0.000	0.000
112	A	130	GLY	0	-0.011	-0.007	38.454	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	131	GLU	-1	-0.889	-0.935	39.524	0.120	0.120	0.000	0.000	0.000	0.000
114	A	132	TYR	0	-0.102	-0.102	35.488	0.005	0.005	0.000	0.000	0.000	0.000
115	A	133	LYN	0	-0.041	-0.005	36.442	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	134	SER	0	-0.019	-0.006	40.249	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	135	ARG	1	0.805	0.888	40.023	-0.114	-0.114	0.000	0.000	0.000	0.000
118	A	136	PRO	0	0.019	-0.007	40.482	0.005	0.005	0.000	0.000	0.000	0.000
119	A	137	ASN	0	0.019	-0.009	35.342	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	138	SER	0	0.000	0.007	36.406	0.007	0.007	0.000	0.000	0.000	0.000
121	A	139	VAL	0	0.001	0.000	34.219	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	140	LEU	0	-0.013	-0.011	36.301	0.002	0.002	0.000	0.000	0.000	0.000
123	A	141	THR	0	-0.034	-0.009	32.621	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	142	ALA	0	0.063	0.034	35.748	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	143	THR	0	-0.008	-0.008	35.075	0.000	0.000	0.000	0.000	0.000	0.000
126	A	144	GLY	0	-0.049	-0.029	37.495	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	145	GLU	-1	-0.929	-0.954	32.434	0.085	0.085	0.000	0.000	0.000	0.000
128	A	146	VAL	0	-0.048	-0.038	35.093	0.007	0.007	0.000	0.000	0.000	0.000
129	A	147	PHE	0	0.009	0.022	28.694	0.001	0.001	0.000	0.000	0.000	0.000
130	A	148	SER	0	-0.020	-0.021	34.058	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	149	TYR	0	-0.031	-0.004	30.304	0.009	0.009	0.000	0.000	0.000	0.000
132	A	150	ALA	0	-0.009	-0.001	33.962	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	151	SER	0	-0.034	-0.033	35.598	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	152	PRO	0	-0.013	-0.012	39.104	0.005	0.005	0.000	0.000	0.000	0.000
135	A	153	GLU	-1	-0.920	-0.962	41.175	0.095	0.095	0.000	0.000	0.000	0.000
136	A	154	GLU	-1	-0.822	-0.881	36.741	0.116	0.116	0.000	0.000	0.000	0.000
137	A	155	THR	0	-0.019	-0.017	35.662	0.010	0.010	0.000	0.000	0.000	0.000
138	A	156	PRO	0	0.002	-0.010	36.024	0.010	0.010	0.000	0.000	0.000	0.000
139	A	157	ALA	0	0.024	0.027	37.055	0.005	0.005	0.000	0.000	0.000	0.000
140	A	158	PHE	0	0.018	0.000	32.906	0.009	0.009	0.000	0.000	0.000	0.000
141	A	159	MET	0	-0.026	-0.004	31.294	0.019	0.019	0.000	0.000	0.000	0.000
142	A	160	THR	0	-0.010	-0.025	32.336	0.009	0.009	0.000	0.000	0.000	0.000
143	A	161	SER	0	-0.018	-0.015	31.587	0.004	0.004	0.000	0.000	0.000	0.000
144	A	162	LEU	0	-0.033	0.003	26.143	0.015	0.015	0.000	0.000	0.000	0.000
145	A	163	VAL	0	-0.025	-0.023	27.674	0.023	0.023	0.000	0.000	0.000	0.000
146	A	164	ASP	-1	-0.884	-0.931	28.806	0.189	0.189	0.000	0.000	0.000	0.000
147	A	165	TRP	0	-0.067	-0.041	21.160	0.013	0.013	0.000	0.000	0.000	0.000
148	A	166	TYR	0	0.008	-0.015	21.695	0.015	0.015	0.000	0.000	0.000	0.000
149	A	167	ASN	0	0.010	-0.027	24.136	0.039	0.039	0.000	0.000	0.000	0.000
150	A	168	LEU	0	0.038	0.048	26.137	0.001	0.001	0.000	0.000	0.000	0.000
151	A	169	GLU	-1	-0.872	-0.942	20.685	0.343	0.343	0.000	0.000	0.000	0.000
152	A	170	ALA	0	-0.085	-0.040	21.363	0.030	0.030	0.000	0.000	0.000	0.000
153	A	171	ASP	-1	-0.929	-0.949	22.613	0.256	0.256	0.000	0.000	0.000	0.000
154	A	172	LYS	1	0.768	0.871	21.427	-0.285	-0.285	0.000	0.000	0.000	0.000
155	A	173	GLY	0	-0.005	0.009	19.211	0.001	0.001	0.000	0.000	0.000	0.000
156	A	174	ILE	0	-0.057	-0.027	16.479	0.024	0.024	0.000	0.000	0.000	0.000
157	A	175	LEU	0	-0.008	0.001	14.869	0.073	0.073	0.000	0.000	0.000	0.000
158	A	176	THR	0	-0.050	-0.060	9.612	0.104	0.104	0.000	0.000	0.000	0.000
159	A	177	PRO	0	0.023	-0.006	12.878	-0.052	-0.052	0.000	0.000	0.000	0.000
160	A	178	VAL	0	-0.011	-0.008	10.091	-0.077	-0.077	0.000	0.000	0.000	0.000
161	A	179	GLU	-1	-0.798	-0.864	11.558	0.891	0.891	0.000	0.000	0.000	0.000
162	A	180	LEU	0	0.023	0.022	14.189	-0.096	-0.096	0.000	0.000	0.000	0.000
163	A	181	ALA	0	-0.007	-0.005	16.294	-0.076	-0.076	0.000	0.000	0.000	0.000
164	A	182	ALA	0	-0.016	-0.015	15.167	-0.067	-0.067	0.000	0.000	0.000	0.000
165	A	183	LEU	0	0.018	-0.002	17.262	-0.060	-0.060	0.000	0.000	0.000	0.000
166	A	184	LEU	0	-0.003	0.007	19.705	-0.051	-0.051	0.000	0.000	0.000	0.000
167	A	185	HIS	0	0.008	0.008	20.305	-0.039	-0.039	0.000	0.000	0.000	0.000
168	A	186	TYR	0	-0.083	-0.073	20.785	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	187	ARG	1	0.923	0.963	22.708	-0.296	-0.296	0.000	0.000	0.000	0.000
170	A	188	TYR	0	-0.017	-0.020	25.295	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	189	ILE	0	-0.050	-0.031	24.692	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	190	ARG	1	0.776	0.880	26.308	-0.193	-0.193	0.000	0.000	0.000	0.000
173	A	191	ILE	0	-0.002	-0.001	28.643	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	192	HIS	0	-0.059	-0.023	30.516	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	193	PRO	0	0.044	0.027	31.671	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	194	PHE	0	0.041	0.022	32.830	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	195	GLU	-1	-0.728	-0.830	36.113	0.106	0.106	0.000	0.000	0.000	0.000
178	A	196	ASP	-1	-0.815	-0.903	35.813	0.148	0.148	0.000	0.000	0.000	0.000
179	A	197	GLY	0	-0.012	-0.010	33.113	0.004	0.004	0.000	0.000	0.000	0.000
180	A	198	ASN	0	0.000	-0.007	30.494	0.022	0.022	0.000	0.000	0.000	0.000
181	A	199	GLY	0	0.056	0.032	27.568	0.017	0.017	0.000	0.000	0.000	0.000
182	A	200	ARG	1	0.834	0.884	26.620	-0.155	-0.155	0.000	0.000	0.000	0.000
183	A	201	ILE	0	0.014	0.024	27.402	0.019	0.019	0.000	0.000	0.000	0.000
184	A	202	ALA	0	0.045	0.033	24.381	0.022	0.022	0.000	0.000	0.000	0.000
185	A	203	ARG	1	0.776	0.849	22.400	-0.242	-0.242	0.000	0.000	0.000	0.000
186	A	204	LEU	0	-0.024	-0.014	22.716	0.036	0.036	0.000	0.000	0.000	0.000
187	A	205	LEU	0	0.038	0.015	24.157	0.019	0.019	0.000	0.000	0.000	0.000
188	A	206	VAL	0	-0.027	-0.004	17.745	0.032	0.032	0.000	0.000	0.000	0.000
189	A	207	ASN	0	0.002	-0.020	19.582	0.102	0.102	0.000	0.000	0.000	0.000
190	A	208	PHE	0	0.023	0.024	20.980	0.011	0.011	0.000	0.000	0.000	0.000
191	A	209	VAL	0	0.014	0.016	17.922	0.008	0.008	0.000	0.000	0.000	0.000
192	A	210	LEU	0	-0.049	-0.032	14.526	0.041	0.041	0.000	0.000	0.000	0.000
193	A	211	HIS	0	-0.026	-0.020	17.848	0.050	0.050	0.000	0.000	0.000	0.000
194	A	212	ARG	1	0.822	0.914	20.635	-0.336	-0.336	0.000	0.000	0.000	0.000
195	A	213	TYR	0	-0.036	-0.019	17.058	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	214	GLY	0	-0.052	-0.023	16.872	0.075	0.075	0.000	0.000	0.000	0.000
197	A	215	TYR	0	-0.040	-0.034	10.550	0.174	0.174	0.000	0.000	0.000	0.000
198	A	216	PRO	0	-0.051	-0.010	14.189	-0.083	-0.083	0.000	0.000	0.000	0.000
199	A	217	MET	0	0.024	0.025	16.268	0.062	0.062	0.000	0.000	0.000	0.000
200	A	218	ILE	0	-0.007	0.001	14.552	0.018	0.018	0.000	0.000	0.000	0.000
201	A	219	VAL	0	-0.021	-0.010	17.835	-0.055	-0.055	0.000	0.000	0.000	0.000
202	A	220	ILE	0	0.016	0.021	18.583	0.020	0.020	0.000	0.000	0.000	0.000
203	A	221	HIS	0	-0.005	-0.005	19.643	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	222	SER	0	0.006	-0.019	22.374	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	223	GLU	-1	-0.942	-0.975	24.147	0.188	0.188	0.000	0.000	0.000	0.000
206	A	224	ASP	-1	-0.827	-0.880	19.182	0.312	0.312	0.000	0.000	0.000	0.000
207	A	225	LYS	1	0.922	0.954	22.252	-0.162	-0.162	0.000	0.000	0.000	0.000
208	A	226	SER	0	-0.010	-0.006	24.569	0.011	0.011	0.000	0.000	0.000	0.000
209	A	227	ASN	0	-0.019	-0.015	17.578	-0.026	-0.026	0.000	0.000	0.000	0.000
210	A	228	TYR	0	-0.017	-0.013	20.191	0.003	0.003	0.000	0.000	0.000	0.000
211	A	229	LEU	0	0.013	-0.013	21.239	0.007	0.007	0.000	0.000	0.000	0.000
212	A	230	ASN	0	0.001	0.011	22.134	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	231	ILE	0	0.013	0.011	16.435	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	232	LEU	0	-0.020	-0.021	20.023	0.004	0.004	0.000	0.000	0.000	0.000
215	A	233	HIS	0	0.038	0.029	22.197	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	234	GLN	0	-0.085	-0.041	19.202	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	235	CYS	0	-0.066	-0.030	19.629	0.006	0.006	0.000	0.000	0.000	0.000
218	A	236	ASP	-1	-0.767	-0.850	21.980	0.186	0.186	0.000	0.000	0.000	0.000
219	A	237	VAL	0	-0.075	-0.037	25.408	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	238	GLU	-1	-0.978	-0.974	21.257	0.099	0.099	0.000	0.000	0.000	0.000
221	A	239	ALA	0	-0.032	-0.011	24.179	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	240	GLY	0	0.038	0.030	25.597	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	241	LEU	0	0.004	-0.010	29.283	0.010	0.010	0.000	0.000	0.000	0.000
224	A	242	THR	0	-0.048	-0.023	31.526	0.001	0.001	0.000	0.000	0.000	0.000
225	A	243	PRO	0	0.058	0.014	31.669	0.010	0.010	0.000	0.000	0.000	0.000
226	A	244	SER	0	0.006	0.002	31.719	0.012	0.012	0.000	0.000	0.000	0.000
227	A	245	ASP	-1	-0.842	-0.904	29.162	0.128	0.128	0.000	0.000	0.000	0.000
228	A	246	GLY	0	0.013	0.005	26.958	0.013	0.013	0.000	0.000	0.000	0.000
229	A	247	ALA	0	-0.018	-0.011	26.449	0.023	0.023	0.000	0.000	0.000	0.000
230	A	248	ASN	0	-0.104	-0.060	27.007	0.017	0.017	0.000	0.000	0.000	0.000
231	A	249	ALA	0	0.045	0.047	23.044	0.000	0.000	0.000	0.000	0.000	0.000
232	A	250	THR	0	-0.056	-0.069	20.903	0.037	0.037	0.000	0.000	0.000	0.000
233	A	251	LEU	0	0.008	-0.015	13.739	0.009	0.009	0.000	0.000	0.000	0.000
234	A	252	ASN	0	-0.059	-0.045	16.466	0.069	0.069	0.000	0.000	0.000	0.000
235	A	253	ASP	-1	-0.714	-0.803	17.521	0.193	0.193	0.000	0.000	0.000	0.000
236	A	254	ILE	0	-0.018	0.001	17.001	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	255	LEU	0	0.030	0.017	11.844	0.070	0.070	0.000	0.000	0.000	0.000
238	A	256	PRO	0	0.048	0.008	13.290	0.116	0.116	0.000	0.000	0.000	0.000
239	A	257	PHE	0	0.042	0.005	14.476	0.069	0.069	0.000	0.000	0.000	0.000
240	A	258	VAL	0	0.017	0.015	10.796	0.085	0.085	0.000	0.000	0.000	0.000
241	A	259	ASN	0	-0.016	-0.005	9.798	0.361	0.361	0.000	0.000	0.000	0.000
242	A	260	TYR	0	-0.044	-0.032	10.697	0.177	0.177	0.000	0.000	0.000	0.000
243	A	261	LEU	0	0.055	0.042	13.216	0.045	0.045	0.000	0.000	0.000	0.000
244	A	262	SER	0	-0.026	-0.023	7.732	0.211	0.211	0.000	0.000	0.000	0.000
245	A	263	SER	0	-0.080	-0.049	9.452	0.155	0.155	0.000	0.000	0.000	0.000
246	A	264	CYS	0	0.008	0.005	10.624	-0.097	-0.097	0.000	0.000	0.000	0.000
247	A	265	LEU	0	0.017	0.006	10.039	-0.035	-0.035	0.000	0.000	0.000	0.000
248	A	266	ILE	0	-0.004	-0.012	6.101	0.046	0.046	0.000	0.000	0.000	0.000
249	A	267	ARG	1	0.880	0.947	10.039	-0.579	-0.579	0.000	0.000	0.000	0.000
250	A	268	SER	0	-0.013	-0.036	13.635	-0.104	-0.104	0.000	0.000	0.000	0.000
251	A	269	LEU	0	-0.018	-0.006	9.508	-0.087	-0.087	0.000	0.000	0.000	0.000
252	A	270	THR	0	-0.043	-0.025	11.820	-0.137	-0.137	0.000	0.000	0.000	0.000
253	A	271	LEU	0	-0.006	-0.011	13.851	-0.104	-0.104	0.000	0.000	0.000	0.000
254	A	272	ALA	0	0.015	0.022	16.292	-0.065	-0.065	0.000	0.000	0.000	0.000
255	A	273	ILE	0	-0.032	-0.026	12.110	-0.073	-0.073	0.000	0.000	0.000	0.000
256	A	274	LYS	1	0.826	0.909	16.542	-0.234	-0.234	0.000	0.000	0.000	0.000
257	A	275	ALA	0	0.018	0.005	18.951	-0.039	-0.039	0.000	0.000	0.000	0.000
258	A	276	ALA	0	0.030	0.016	19.086	-0.031	-0.031	0.000	0.000	0.000	0.000
259	A	277	LYS	1	0.820	0.912	16.671	-0.174	-0.174	0.000	0.000	0.000	0.000
260	A	278	GLY	0	0.008	0.015	21.565	-0.027	-0.027	0.000	0.000	0.000	0.000
261	A	279	GLU	-1	-0.855	-0.897	20.081	0.124	0.124	0.000	0.000	0.000	0.000
262	A	280	SER	0	-0.009	-0.006	24.078	0.023	0.023	0.000	0.000	0.000	0.000
263	A	281	ILE	0	-0.017	-0.019	21.511	0.011	0.011	0.000	0.000	0.000	0.000
264	A	282	GLU	-1	-0.805	-0.870	23.775	0.191	0.191	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)