FMO DATABASE

FMODB ID: Q1QZY

Calculation Name: 4CWC-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CWC

Chain ID: C

ChEMBL ID:

UniProt ID: P03065

Base Structure: X-ray

Registration Date: 2023-06-20

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	270
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3832291.928516
FMO2-HF: Nuclear repulsion	3716629.454131
FMO2-HF: Total energy	-115662.474385
FMO2-MP2: Total energy	-115996.600075

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(C:39:PRO)

Summations of interaction energy for fragment #1(C:39:PRO)

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.
-5.809	-1.938	0.252	-1.331	-2.792	-0.002

Interaction energy analysis for fragmet #1(C:39:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.020

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	C	41	PRO	0	-0.053	-0.008	3.232	-2.544	-0.539	0.062	-0.915	-1.152	-0.002
4	C	42	GLU	-1	-0.860	-0.932	5.103	-0.533	-0.428	-0.001	-0.007	-0.097	0.000
5	C	43	LEU	0	-0.050	-0.022	7.613	0.022	0.022	0.000	0.000	0.000	0.000
6	C	44	SER	0	-0.032	0.004	11.112	0.141	0.141	0.000	0.000	0.000	0.000
7	C	45	PHE	0	0.022	0.003	14.703	-0.016	-0.016	0.000	0.000	0.000	0.000
8	C	46	ASP	-1	-0.798	-0.877	16.615	-0.519	-0.519	0.000	0.000	0.000	0.000
9	C	47	ALA	0	-0.043	-0.024	18.629	0.028	0.028	0.000	0.000	0.000	0.000
10	C	48	MET	0	-0.036	-0.002	22.297	-0.007	-0.007	0.000	0.000	0.000	0.000
11	C	49	THR	0	-0.009	-0.014	25.102	0.007	0.007	0.000	0.000	0.000	0.000
12	C	50	ILE	0	0.022	0.011	28.765	0.000	0.000	0.000	0.000	0.000	0.000
13	C	51	VAL	0	-0.022	-0.034	31.274	0.003	0.003	0.000	0.000	0.000	0.000
14	C	52	GLY	0	0.068	0.029	34.777	0.001	0.001	0.000	0.000	0.000	0.000
15	C	53	ASN	0	-0.056	-0.038	38.017	-0.001	-0.001	0.000	0.000	0.000	0.000
16	C	54	LEU	0	0.016	0.007	41.599	0.000	0.000	0.000	0.000	0.000	0.000
17	C	55	ASN	0	0.000	-0.009	43.603	0.005	0.005	0.000	0.000	0.000	0.000
18	C	56	LYS	1	0.962	0.970	47.240	0.056	0.056	0.000	0.000	0.000	0.000
19	C	57	THR	0	-0.002	-0.005	49.932	0.000	0.000	0.000	0.000	0.000	0.000
20	C	58	ASN	0	0.014	-0.007	44.086	0.003	0.003	0.000	0.000	0.000	0.000
21	C	59	ALA	0	0.026	0.017	45.314	-0.003	-0.003	0.000	0.000	0.000	0.000
22	C	60	LYS	1	0.860	0.938	46.368	0.060	0.060	0.000	0.000	0.000	0.000
23	C	61	LYS	1	0.972	1.001	45.342	0.074	0.074	0.000	0.000	0.000	0.000
24	C	62	LEU	0	0.013	0.016	40.183	0.000	0.000	0.000	0.000	0.000	0.000
25	C	63	SER	0	0.038	0.012	44.133	-0.003	-0.003	0.000	0.000	0.000	0.000
26	C	64	ASP	-1	-0.947	-0.970	45.870	-0.068	-0.068	0.000	0.000	0.000	0.000
27	C	65	PHE	0	-0.011	-0.006	40.464	0.001	0.001	0.000	0.000	0.000	0.000
28	C	66	MET	0	-0.010	0.028	39.255	-0.001	-0.001	0.000	0.000	0.000	0.000
29	C	67	SER	0	-0.046	-0.042	43.465	-0.001	-0.001	0.000	0.000	0.000	0.000
30	C	68	THR	0	-0.127	-0.074	46.000	0.002	0.002	0.000	0.000	0.000	0.000
31	C	69	GLU	-1	-0.835	-0.912	40.268	-0.099	-0.099	0.000	0.000	0.000	0.000
32	C	70	PRO	0	-0.016	-0.016	42.193	-0.004	-0.004	0.000	0.000	0.000	0.000
33	C	71	GLN	0	-0.093	-0.053	37.864	0.000	0.000	0.000	0.000	0.000	0.000
34	C	72	ILE	0	-0.025	-0.010	37.283	-0.009	-0.009	0.000	0.000	0.000	0.000
35	C	73	ARG	1	0.850	0.934	36.108	0.130	0.130	0.000	0.000	0.000	0.000
36	C	74	LEU	0	0.052	0.014	39.671	-0.004	-0.004	0.000	0.000	0.000	0.000
37	C	75	TRP	0	-0.054	-0.046	36.633	0.000	0.000	0.000	0.000	0.000	0.000
38	C	76	ASP	-1	-0.853	-0.929	42.921	-0.098	-0.098	0.000	0.000	0.000	0.000
39	C	77	ILE	0	0.013	0.021	45.161	0.000	0.000	0.000	0.000	0.000	0.000
40	C	78	LEU	0	-0.032	-0.017	47.296	0.004	0.004	0.000	0.000	0.000	0.000
41	C	79	GLN	0	0.018	-0.002	48.965	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	80	THR	0	-0.045	-0.017	48.855	0.000	0.000	0.000	0.000	0.000	0.000
43	C	81	LYS	1	0.872	0.927	42.673	0.093	0.093	0.000	0.000	0.000	0.000
44	C	82	PHE	0	0.075	0.036	39.586	0.003	0.003	0.000	0.000	0.000	0.000
45	C	83	LYS	1	0.842	0.938	39.245	0.107	0.107	0.000	0.000	0.000	0.000
46	C	84	ALA	0	0.067	0.024	38.258	0.005	0.005	0.000	0.000	0.000	0.000
47	C	85	LYS	1	0.770	0.891	30.965	0.162	0.162	0.000	0.000	0.000	0.000
48	C	86	ALA	0	0.058	0.024	33.749	0.008	0.008	0.000	0.000	0.000	0.000
49	C	87	LEU	0	0.028	0.015	30.889	-0.009	-0.009	0.000	0.000	0.000	0.000
50	C	88	GLN	0	0.051	0.019	29.518	-0.021	-0.021	0.000	0.000	0.000	0.000
51	C	89	GLU	-1	-0.806	-0.900	30.722	-0.149	-0.149	0.000	0.000	0.000	0.000
52	C	90	LYS	1	0.809	0.906	26.066	0.193	0.193	0.000	0.000	0.000	0.000
53	C	91	VAL	0	0.024	0.022	27.827	-0.013	-0.013	0.000	0.000	0.000	0.000
54	C	92	TYR	0	-0.117	-0.082	30.478	0.011	0.011	0.000	0.000	0.000	0.000
55	C	93	ILE	0	0.043	0.024	32.804	-0.004	-0.004	0.000	0.000	0.000	0.000
56	C	94	GLU	-1	-0.816	-0.866	35.635	-0.118	-0.118	0.000	0.000	0.000	0.000
57	C	95	TYR	0	0.025	0.013	38.390	0.001	0.001	0.000	0.000	0.000	0.000
58	C	96	ASP	-1	-0.789	-0.894	41.501	-0.085	-0.085	0.000	0.000	0.000	0.000
59	C	97	LYS	1	0.853	0.913	44.002	0.070	0.070	0.000	0.000	0.000	0.000
60	C	98	VAL	0	-0.014	-0.005	46.623	0.002	0.002	0.000	0.000	0.000	0.000
61	C	99	LYS	1	0.886	0.940	43.817	0.079	0.079	0.000	0.000	0.000	0.000
62	C	100	ALA	0	0.022	0.038	43.025	-0.003	-0.003	0.000	0.000	0.000	0.000
63	C	101	ASP	-1	-0.733	-0.856	44.028	-0.071	-0.071	0.000	0.000	0.000	0.000
64	C	102	SER	0	-0.119	-0.085	46.504	0.002	0.002	0.000	0.000	0.000	0.000
65	C	103	TRP	0	-0.115	-0.061	42.890	0.000	0.000	0.000	0.000	0.000	0.000
66	C	104	ASP	-1	-0.920	-0.936	43.740	-0.078	-0.078	0.000	0.000	0.000	0.000
67	C	105	ARG	1	0.909	0.965	39.297	0.097	0.097	0.000	0.000	0.000	0.000
68	C	106	ARG	1	0.893	0.955	34.140	0.124	0.124	0.000	0.000	0.000	0.000
69	C	107	ASN	0	-0.004	-0.019	39.928	-0.007	-0.007	0.000	0.000	0.000	0.000
70	C	108	MET	0	-0.015	-0.002	37.518	0.004	0.004	0.000	0.000	0.000	0.000
71	C	109	ARG	1	0.764	0.862	33.875	0.137	0.137	0.000	0.000	0.000	0.000
72	C	110	VAL	0	0.022	0.007	30.990	0.005	0.005	0.000	0.000	0.000	0.000
73	C	111	GLU	-1	-0.890	-0.929	29.078	-0.181	-0.181	0.000	0.000	0.000	0.000
74	C	112	PHE	0	0.036	0.003	25.552	0.007	0.007	0.000	0.000	0.000	0.000
75	C	113	ASN	0	0.042	0.014	19.065	-0.009	-0.009	0.000	0.000	0.000	0.000
76	C	114	PRO	0	-0.006	-0.006	20.462	0.016	0.016	0.000	0.000	0.000	0.000
77	C	115	ASN	0	0.031	0.002	16.298	0.028	0.028	0.000	0.000	0.000	0.000
78	C	116	LYS	1	0.858	0.930	19.493	0.342	0.342	0.000	0.000	0.000	0.000
79	C	117	LEU	0	-0.063	-0.020	22.290	0.027	0.027	0.000	0.000	0.000	0.000
80	C	118	THR	0	0.017	-0.007	23.769	-0.014	-0.014	0.000	0.000	0.000	0.000
81	C	119	HIS	0	0.022	-0.007	25.438	0.009	0.009	0.000	0.000	0.000	0.000
82	C	120	GLU	-1	-0.902	-0.953	26.788	-0.121	-0.121	0.000	0.000	0.000	0.000
83	C	121	GLU	-1	-0.777	-0.854	27.781	-0.181	-0.181	0.000	0.000	0.000	0.000
84	C	122	MET	0	-0.016	-0.010	24.175	0.001	0.001	0.000	0.000	0.000	0.000
85	C	123	LEU	0	0.004	0.008	28.857	0.007	0.007	0.000	0.000	0.000	0.000
86	C	124	TRP	0	0.016	0.015	31.853	0.003	0.003	0.000	0.000	0.000	0.000
87	C	125	LEU	0	-0.004	-0.006	29.447	0.007	0.007	0.000	0.000	0.000	0.000
88	C	126	LYS	1	0.791	0.859	31.738	0.122	0.122	0.000	0.000	0.000	0.000
89	C	127	GLN	0	-0.002	-0.005	33.613	0.005	0.005	0.000	0.000	0.000	0.000
90	C	128	ASN	0	-0.069	-0.028	36.706	0.012	0.012	0.000	0.000	0.000	0.000
91	C	129	ILE	0	-0.051	-0.024	35.416	0.003	0.003	0.000	0.000	0.000	0.000
92	C	130	ILE	0	0.007	0.006	32.328	0.003	0.003	0.000	0.000	0.000	0.000
93	C	131	ASP	-1	-0.780	-0.851	35.817	-0.106	-0.106	0.000	0.000	0.000	0.000
94	C	132	TYR	0	-0.041	-0.023	38.409	0.010	0.010	0.000	0.000	0.000	0.000
95	C	133	MET	0	-0.052	-0.013	34.827	0.003	0.003	0.000	0.000	0.000	0.000
96	C	134	GLU	-1	-0.861	-0.917	40.027	-0.074	-0.074	0.000	0.000	0.000	0.000
97	C	135	ASP	-1	-0.873	-0.928	39.980	-0.088	-0.088	0.000	0.000	0.000	0.000
98	C	136	ASP	-1	-0.926	-0.958	34.329	-0.126	-0.126	0.000	0.000	0.000	0.000
99	C	137	GLY	0	0.044	0.020	32.493	0.002	0.002	0.000	0.000	0.000	0.000
100	C	138	PHE	0	0.003	0.000	26.510	-0.002	-0.002	0.000	0.000	0.000	0.000
101	C	139	THR	0	-0.072	-0.041	29.318	0.016	0.016	0.000	0.000	0.000	0.000
102	C	140	ARG	1	0.834	0.895	23.166	0.280	0.280	0.000	0.000	0.000	0.000
103	C	141	LEU	0	-0.007	0.005	21.831	0.007	0.007	0.000	0.000	0.000	0.000
104	C	142	ASP	-1	-0.765	-0.869	19.819	-0.323	-0.323	0.000	0.000	0.000	0.000
105	C	143	LEU	0	-0.004	0.011	15.834	-0.017	-0.017	0.000	0.000	0.000	0.000
106	C	144	ALA	0	-0.014	-0.019	14.046	0.009	0.009	0.000	0.000	0.000	0.000
107	C	145	PHE	0	0.048	0.023	9.244	0.028	0.028	0.000	0.000	0.000	0.000
108	C	146	ASP	-1	-0.807	-0.898	7.909	-0.967	-0.967	0.000	0.000	0.000	0.000
109	C	147	PHE	0	0.022	-0.012	4.123	-0.823	-0.588	-0.001	-0.038	-0.196	0.000
110	C	148	GLU	-1	-0.846	-0.902	2.774	-1.878	-1.055	0.185	-0.205	-0.803	0.000
111	C	149	ASP	-1	-0.832	-0.888	3.726	-0.938	-0.528	0.005	-0.077	-0.338	0.000
112	C	150	ASP	-1	-0.795	-0.880	5.075	-0.355	-0.347	-0.001	-0.002	-0.005	0.000
113	C	151	LEU	0	-0.012	-0.019	6.737	0.152	0.152	0.000	0.000	0.000	0.000
114	C	152	SER	0	-0.060	-0.043	9.938	0.130	0.130	0.000	0.000	0.000	0.000
115	C	153	ASP	-1	-0.820	-0.884	12.982	-0.125	-0.125	0.000	0.000	0.000	0.000
116	C	154	TYR	0	-0.080	-0.045	6.779	0.141	0.141	0.000	0.000	0.000	0.000
117	C	155	TYR	0	-0.135	-0.086	13.433	-0.012	-0.012	0.000	0.000	0.000	0.000
118	C	156	ALA	0	0.051	0.031	15.597	-0.008	-0.008	0.000	0.000	0.000	0.000
119	C	157	MET	0	-0.087	-0.043	17.052	0.041	0.041	0.000	0.000	0.000	0.000
120	C	158	THR	0	-0.001	-0.004	19.474	-0.015	-0.015	0.000	0.000	0.000	0.000
121	C	159	ASP	-1	-0.819	-0.915	22.045	-0.093	-0.093	0.000	0.000	0.000	0.000
122	C	160	LYS	1	0.909	0.967	24.124	0.130	0.130	0.000	0.000	0.000	0.000
123	C	161	ALA	0	0.030	0.024	25.700	-0.014	-0.014	0.000	0.000	0.000	0.000
124	C	162	VAL	0	0.002	0.002	23.832	0.003	0.003	0.000	0.000	0.000	0.000
125	C	163	LYS	1	0.939	0.961	26.386	0.135	0.135	0.000	0.000	0.000	0.000
126	C	164	LYS	1	1.000	1.001	22.106	0.140	0.140	0.000	0.000	0.000	0.000
127	C	165	THR	0	-0.064	-0.030	23.198	0.021	0.021	0.000	0.000	0.000	0.000
128	C	166	ILE	0	-0.003	0.009	20.025	-0.026	-0.026	0.000	0.000	0.000	0.000
129	C	167	PHE	0	-0.009	0.006	21.325	0.026	0.026	0.000	0.000	0.000	0.000
130	C	168	TYR	0	0.020	-0.004	20.837	-0.029	-0.029	0.000	0.000	0.000	0.000
131	C	169	GLY	0	0.093	0.067	21.393	0.008	0.008	0.000	0.000	0.000	0.000
132	C	170	ARG	1	0.914	0.936	22.667	0.181	0.181	0.000	0.000	0.000	0.000
133	C	171	ASN	0	-0.045	-0.022	19.960	0.018	0.018	0.000	0.000	0.000	0.000
134	C	172	GLY	0	0.009	0.012	22.765	0.010	0.010	0.000	0.000	0.000	0.000
135	C	173	LYS	1	0.877	0.939	13.834	0.298	0.298	0.000	0.000	0.000	0.000
136	C	174	PRO	0	-0.024	-0.004	16.668	0.003	0.003	0.000	0.000	0.000	0.000
137	C	175	GLU	-1	-0.803	-0.905	16.745	-0.296	-0.296	0.000	0.000	0.000	0.000
138	C	176	THR	0	-0.027	-0.025	16.865	-0.047	-0.047	0.000	0.000	0.000	0.000
139	C	177	LYS	1	0.793	0.893	15.691	0.382	0.382	0.000	0.000	0.000	0.000
140	C	178	TYR	0	0.014	0.018	18.273	-0.038	-0.038	0.000	0.000	0.000	0.000
141	C	179	PHE	0	0.029	0.003	17.069	0.036	0.036	0.000	0.000	0.000	0.000
142	C	180	GLY	0	0.056	0.035	21.878	-0.012	-0.012	0.000	0.000	0.000	0.000
143	C	181	VAL	0	-0.061	-0.047	25.029	0.009	0.009	0.000	0.000	0.000	0.000
144	C	182	ARG	1	0.973	1.003	26.198	0.159	0.159	0.000	0.000	0.000	0.000
145	C	183	ASP	-1	-0.870	-0.919	27.207	-0.159	-0.159	0.000	0.000	0.000	0.000
146	C	184	SER	0	-0.076	-0.062	27.374	0.013	0.013	0.000	0.000	0.000	0.000
147	C	185	ASP	-1	-0.769	-0.881	27.423	-0.163	-0.163	0.000	0.000	0.000	0.000
148	C	186	ARG	1	0.836	0.895	20.829	0.217	0.217	0.000	0.000	0.000	0.000
149	C	187	PHE	0	-0.108	-0.027	22.876	0.014	0.014	0.000	0.000	0.000	0.000
150	C	188	ILE	0	0.043	0.015	16.806	-0.022	-0.022	0.000	0.000	0.000	0.000
151	C	189	ARG	1	0.822	0.892	17.525	0.431	0.431	0.000	0.000	0.000	0.000
152	C	190	ILE	0	0.033	0.024	12.126	-0.054	-0.054	0.000	0.000	0.000	0.000
153	C	191	TYR	0	-0.083	-0.077	13.557	0.077	0.077	0.000	0.000	0.000	0.000
154	C	192	ASN	0	0.065	0.038	12.562	-0.136	-0.136	0.000	0.000	0.000	0.000
155	C	193	LYS	1	0.856	0.916	11.571	0.634	0.634	0.000	0.000	0.000	0.000
156	C	194	LYS	1	0.842	0.913	11.828	0.512	0.512	0.000	0.000	0.000	0.000
157	C	195	GLN	0	-0.072	-0.051	13.901	0.055	0.055	0.000	0.000	0.000	0.000
158	C	196	GLU	-1	-0.796	-0.888	16.584	-0.400	-0.400	0.000	0.000	0.000	0.000
159	C	197	ARG	1	0.805	0.887	14.520	0.486	0.486	0.000	0.000	0.000	0.000
160	C	198	LYS	1	0.818	0.898	18.122	0.304	0.304	0.000	0.000	0.000	0.000
161	C	199	ASP	-1	-0.982	-0.986	19.900	-0.206	-0.206	0.000	0.000	0.000	0.000
162	C	200	ASN	0	-0.092	-0.059	21.190	0.043	0.043	0.000	0.000	0.000	0.000
163	C	201	ALA	0	-0.039	-0.010	23.009	0.008	0.008	0.000	0.000	0.000	0.000
164	C	202	ASP	-1	-0.823	-0.893	19.405	-0.353	-0.353	0.000	0.000	0.000	0.000
165	C	203	VAL	0	-0.043	-0.026	18.698	0.003	0.003	0.000	0.000	0.000	0.000
166	C	204	GLU	-1	-0.799	-0.880	17.226	-0.325	-0.325	0.000	0.000	0.000	0.000
167	C	205	VAL	0	-0.011	-0.014	10.992	-0.008	-0.008	0.000	0.000	0.000	0.000
168	C	206	MET	0	-0.016	-0.016	11.544	0.021	0.021	0.000	0.000	0.000	0.000
169	C	207	SER	0	-0.003	-0.010	6.165	0.136	0.136	0.000	0.000	0.000	0.000
170	C	208	GLU	-1	-0.894	-0.932	8.712	-0.167	-0.167	0.000	0.000	0.000	0.000
171	C	209	HIS	0	-0.049	-0.037	7.622	0.057	0.057	0.000	0.000	0.000	0.000
172	C	210	LEU	0	0.034	0.010	7.396	-0.111	-0.111	0.000	0.000	0.000	0.000
173	C	211	TRP	0	-0.070	-0.010	7.895	0.298	0.298	0.000	0.000	0.000	0.000
174	C	212	ARG	1	0.771	0.879	8.549	0.534	0.534	0.000	0.000	0.000	0.000
175	C	213	VAL	0	-0.002	-0.015	10.009	0.144	0.144	0.000	0.000	0.000	0.000
176	C	214	GLU	-1	-0.754	-0.835	12.446	-0.507	-0.507	0.000	0.000	0.000	0.000
177	C	215	ILE	0	-0.006	-0.020	15.321	0.042	0.042	0.000	0.000	0.000	0.000
178	C	216	GLU	-1	-0.839	-0.918	18.282	-0.277	-0.277	0.000	0.000	0.000	0.000
179	C	217	LEU	0	-0.012	0.010	20.869	0.024	0.024	0.000	0.000	0.000	0.000
180	C	218	LYS	1	0.794	0.864	23.848	0.240	0.240	0.000	0.000	0.000	0.000
181	C	219	ARG	1	0.798	0.885	27.590	0.151	0.151	0.000	0.000	0.000	0.000
182	C	220	ASP	-1	-0.817	-0.917	29.500	-0.133	-0.133	0.000	0.000	0.000	0.000
183	C	221	MET	0	-0.043	-0.022	23.827	0.004	0.004	0.000	0.000	0.000	0.000
184	C	222	VAL	0	-0.070	-0.022	25.054	-0.019	-0.019	0.000	0.000	0.000	0.000
185	C	223	ASP	-1	-0.872	-0.942	24.948	-0.170	-0.170	0.000	0.000	0.000	0.000
186	C	224	TYR	0	-0.032	-0.011	24.730	0.006	0.006	0.000	0.000	0.000	0.000
187	C	225	TRP	0	-0.017	-0.020	18.291	-0.030	-0.030	0.000	0.000	0.000	0.000
188	C	226	ASN	0	-0.005	0.005	19.600	-0.040	-0.040	0.000	0.000	0.000	0.000
189	C	227	ASP	-1	-0.887	-0.952	19.114	-0.171	-0.171	0.000	0.000	0.000	0.000
190	C	228	CYS	0	-0.020	0.004	19.136	0.005	0.005	0.000	0.000	0.000	0.000
191	C	229	PHE	0	0.007	-0.011	13.743	0.001	0.001	0.000	0.000	0.000	0.000
192	C	230	ASN	0	-0.047	-0.002	18.356	0.023	0.023	0.000	0.000	0.000	0.000
193	C	231	ASP	-1	-0.825	-0.896	21.272	-0.152	-0.152	0.000	0.000	0.000	0.000
194	C	232	LEU	0	-0.075	-0.030	16.788	0.004	0.004	0.000	0.000	0.000	0.000
195	C	233	HIS	1	0.870	0.941	15.607	0.134	0.134	0.000	0.000	0.000	0.000
196	C	234	ILE	0	-0.011	-0.021	11.818	-0.001	-0.001	0.000	0.000	0.000	0.000
197	C	235	LEU	0	0.002	0.028	11.676	-0.056	-0.056	0.000	0.000	0.000	0.000
198	C	236	LYS	1	0.919	0.951	10.090	0.000	0.000	0.000	0.000	0.000	0.000
199	C	237	PRO	0	0.034	0.014	13.476	0.064	0.064	0.000	0.000	0.000	0.000
200	C	238	ASP	-1	-0.838	-0.927	15.707	0.110	0.110	0.000	0.000	0.000	0.000
201	C	239	TRP	0	-0.001	-0.019	16.580	0.029	0.029	0.000	0.000	0.000	0.000
202	C	240	SER	0	-0.033	-0.040	14.078	0.010	0.010	0.000	0.000	0.000	0.000
203	C	241	SER	0	-0.010	-0.005	12.409	-0.018	-0.018	0.000	0.000	0.000	0.000
204	C	242	LEU	0	-0.059	-0.016	13.401	0.059	0.059	0.000	0.000	0.000	0.000
205	C	243	GLU	-1	-0.761	-0.865	14.844	0.139	0.139	0.000	0.000	0.000	0.000
206	C	244	LYS	1	0.785	0.884	15.825	-0.186	-0.186	0.000	0.000	0.000	0.000
207	C	245	VAL	0	0.084	0.031	19.500	0.003	0.003	0.000	0.000	0.000	0.000
208	C	246	LYS	1	0.928	0.963	20.994	-0.076	-0.076	0.000	0.000	0.000	0.000
209	C	247	ASP	-1	-0.832	-0.909	21.478	0.088	0.088	0.000	0.000	0.000	0.000
210	C	248	GLN	0	0.027	0.018	16.519	-0.016	-0.016	0.000	0.000	0.000	0.000
211	C	249	ALA	0	0.013	0.012	20.945	-0.008	-0.008	0.000	0.000	0.000	0.000
212	C	250	MET	0	-0.036	-0.015	24.136	-0.004	-0.004	0.000	0.000	0.000	0.000
213	C	251	ILE	0	0.013	-0.004	21.293	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	252	TYR	0	0.023	0.023	22.163	-0.004	-0.004	0.000	0.000	0.000	0.000
215	C	253	MET	0	-0.039	-0.016	24.543	-0.004	-0.004	0.000	0.000	0.000	0.000
216	C	254	LEU	0	-0.051	-0.045	27.150	-0.001	-0.001	0.000	0.000	0.000	0.000
217	C	255	ILE	0	-0.012	0.006	22.748	0.003	0.003	0.000	0.000	0.000	0.000
218	C	256	HIS	0	-0.066	-0.030	24.281	-0.011	-0.011	0.000	0.000	0.000	0.000
219	C	257	GLU	-1	-0.806	-0.862	29.357	0.008	0.008	0.000	0.000	0.000	0.000
220	C	258	GLU	-1	-0.811	-0.899	32.537	0.045	0.045	0.000	0.000	0.000	0.000
221	C	259	SER	0	-0.049	-0.060	33.889	0.005	0.005	0.000	0.000	0.000	0.000
222	C	260	THR	0	-0.041	-0.054	31.181	0.000	0.000	0.000	0.000	0.000	0.000
223	C	261	TRP	0	0.042	0.022	28.508	0.009	0.009	0.000	0.000	0.000	0.000
224	C	262	GLY	0	-0.044	-0.018	34.448	0.003	0.003	0.000	0.000	0.000	0.000
225	C	263	LYS	1	0.815	0.920	35.213	-0.016	-0.016	0.000	0.000	0.000	0.000
226	C	264	LEU	0	0.032	0.034	31.169	0.001	0.001	0.000	0.000	0.000	0.000
227	C	265	GLU	-1	-0.759	-0.866	35.790	0.062	0.062	0.000	0.000	0.000	0.000
228	C	266	ARG	1	1.023	1.005	35.103	-0.062	-0.062	0.000	0.000	0.000	0.000
229	C	267	ARG	1	0.860	0.904	34.561	-0.057	-0.057	0.000	0.000	0.000	0.000
230	C	268	THR	0	-0.046	-0.023	30.618	0.009	0.009	0.000	0.000	0.000	0.000
231	C	269	LYS	1	0.858	0.911	30.421	-0.046	-0.046	0.000	0.000	0.000	0.000
232	C	270	ASN	0	-0.053	-0.027	30.046	-0.001	-0.001	0.000	0.000	0.000	0.000
233	C	271	LYS	1	0.995	1.007	27.219	-0.093	-0.093	0.000	0.000	0.000	0.000
234	C	272	TYR	0	0.004	-0.025	24.645	0.008	0.008	0.000	0.000	0.000	0.000
235	C	273	ARG	1	0.912	0.968	25.651	-0.074	-0.074	0.000	0.000	0.000	0.000
236	C	274	GLU	-1	-0.925	-0.961	25.166	0.159	0.159	0.000	0.000	0.000	0.000
237	C	275	MET	0	-0.022	-0.011	20.615	0.018	0.018	0.000	0.000	0.000	0.000
238	C	276	LEU	0	0.013	-0.007	20.978	0.013	0.013	0.000	0.000	0.000	0.000
239	C	277	LYS	1	0.913	0.967	21.884	-0.144	-0.144	0.000	0.000	0.000	0.000
240	C	278	SER	0	-0.085	-0.034	18.344	0.020	0.020	0.000	0.000	0.000	0.000
241	C	279	ILE	0	-0.031	-0.010	16.699	0.036	0.036	0.000	0.000	0.000	0.000
242	C	280	SER	0	0.001	0.002	14.026	0.018	0.018	0.000	0.000	0.000	0.000
243	C	281	GLU	-1	-0.818	-0.893	14.515	-0.021	-0.021	0.000	0.000	0.000	0.000
244	C	282	ILE	0	-0.042	-0.010	8.211	0.091	0.091	0.000	0.000	0.000	0.000
245	C	283	ASP	-1	-0.718	-0.847	10.908	-0.363	-0.363	0.000	0.000	0.000	0.000
246	C	284	LEU	0	0.009	0.009	5.572	0.094	0.094	0.000	0.000	0.000	0.000
247	C	285	THR	0	-0.057	-0.071	8.515	-0.178	-0.178	0.000	0.000	0.000	0.000
248	C	286	ASP	-1	-0.845	-0.915	10.637	-0.042	-0.042	0.000	0.000	0.000	0.000
249	C	287	LEU	0	0.036	0.028	3.673	-0.182	0.103	0.003	-0.087	-0.201	0.000
250	C	288	MET	0	-0.055	0.007	7.798	-0.150	-0.150	0.000	0.000	0.000	0.000
251	C	289	LYS	1	0.825	0.899	10.170	0.203	0.203	0.000	0.000	0.000	0.000
252	C	290	LEU	0	-0.039	-0.001	8.570	0.058	0.058	0.000	0.000	0.000	0.000
253	C	291	THR	0	0.063	0.013	7.362	0.080	0.080	0.000	0.000	0.000	0.000
254	C	292	LEU	0	-0.016	-0.001	10.703	0.064	0.064	0.000	0.000	0.000	0.000
255	C	293	LYS	1	0.770	0.859	14.061	0.280	0.280	0.000	0.000	0.000	0.000
256	C	294	GLU	-1	-0.899	-0.947	10.194	-0.321	-0.321	0.000	0.000	0.000	0.000
257	C	295	ASN	0	-0.023	-0.019	11.286	0.082	0.082	0.000	0.000	0.000	0.000
258	C	296	GLU	-1	-0.831	-0.883	15.269	-0.171	-0.171	0.000	0.000	0.000	0.000
259	C	297	LYS	1	0.965	0.959	18.451	0.122	0.122	0.000	0.000	0.000	0.000
260	C	298	GLN	0	0.006	0.002	16.297	0.039	0.039	0.000	0.000	0.000	0.000
261	C	299	LEU	0	0.039	0.024	15.223	0.018	0.018	0.000	0.000	0.000	0.000
262	C	300	GLN	0	0.023	-0.004	19.514	0.006	0.006	0.000	0.000	0.000	0.000
263	C	301	LYS	1	0.759	0.857	22.751	0.151	0.151	0.000	0.000	0.000	0.000
264	C	302	GLN	0	-0.009	-0.002	19.182	-0.001	-0.001	0.000	0.000	0.000	0.000
265	C	303	ILE	0	0.018	0.018	22.782	0.006	0.006	0.000	0.000	0.000	0.000
266	C	304	GLU	-1	-0.766	-0.873	25.346	-0.123	-0.123	0.000	0.000	0.000	0.000
267	C	305	PHE	0	-0.060	-0.010	26.633	0.015	0.015	0.000	0.000	0.000	0.000
268	C	306	TRP	0	0.059	0.016	25.330	0.018	0.018	0.000	0.000	0.000	0.000
269	C	307	GLN	0	0.035	0.035	29.771	0.003	0.003	0.000	0.000	0.000	0.000
270	C	308	ARG	1	0.820	0.895	31.116	0.132	0.132	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:39:PRO)