FMO DATABASE

FMODB ID: R5R68

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3827615.877789
FMO2-HF: Nuclear repulsion	3711954.731358
FMO2-HF: Total energy	-115661.146431
FMO2-MP2: Total energy	-115995.315759

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.
-4.832	-1.473	0.106	-1.136	-2.329	0.001

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 : 0.012 / q_NPA : -0.014

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	-0.039	0.002	3.651	-1.800	0.068	-0.001	-0.840	-1.027	0.001
4	C	42	GLU	-1	-0.890	-0.941	5.527	-0.486	-0.486	0.000	0.000	0.000	0.000
5	C	43	LEU	0	-0.026	-0.016	8.042	0.021	0.021	0.000	0.000	0.000	0.000
6	C	44	SER	0	-0.013	0.006	11.479	0.139	0.139	0.000	0.000	0.000	0.000
7	C	45	PHE	0	0.028	0.004	14.872	-0.021	-0.021	0.000	0.000	0.000	0.000
8	C	46	ASP	-1	-0.795	-0.876	17.370	-0.513	-0.513	0.000	0.000	0.000	0.000
9	C	47	ALA	0	-0.048	-0.029	19.275	0.024	0.024	0.000	0.000	0.000	0.000
10	C	48	MET	0	-0.021	0.010	22.892	-0.006	-0.006	0.000	0.000	0.000	0.000
11	C	49	THR	0	-0.030	-0.016	25.597	0.006	0.006	0.000	0.000	0.000	0.000
12	C	50	ILE	0	0.008	0.002	29.125	-0.001	-0.001	0.000	0.000	0.000	0.000
13	C	51	VAL	0	-0.036	-0.031	31.716	0.004	0.004	0.000	0.000	0.000	0.000
14	C	52	GLY	0	0.080	0.032	35.155	0.001	0.001	0.000	0.000	0.000	0.000
15	C	53	ASN	0	-0.050	-0.035	38.325	-0.001	-0.001	0.000	0.000	0.000	0.000
16	C	54	LEU	0	0.017	0.025	41.762	0.001	0.001	0.000	0.000	0.000	0.000
17	C	55	ASN	0	-0.020	-0.017	43.960	0.004	0.004	0.000	0.000	0.000	0.000
18	C	56	LYS	1	1.009	0.999	47.625	0.055	0.055	0.000	0.000	0.000	0.000
19	C	57	THR	0	-0.018	-0.021	50.239	-0.001	-0.001	0.000	0.000	0.000	0.000
20	C	58	ASN	0	0.045	0.011	44.642	0.003	0.003	0.000	0.000	0.000	0.000
21	C	59	ALA	0	0.021	0.026	45.616	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	60	LYS	1	0.885	0.950	46.638	0.059	0.059	0.000	0.000	0.000	0.000
23	C	61	LYS	1	1.016	1.019	46.371	0.069	0.069	0.000	0.000	0.000	0.000
24	C	62	LEU	0	0.008	0.017	40.486	0.000	0.000	0.000	0.000	0.000	0.000
25	C	63	SER	0	0.007	-0.012	44.463	-0.003	-0.003	0.000	0.000	0.000	0.000
26	C	64	ASP	-1	-0.989	-0.993	46.124	-0.066	-0.066	0.000	0.000	0.000	0.000
27	C	65	PHE	0	-0.044	-0.038	40.448	0.000	0.000	0.000	0.000	0.000	0.000
28	C	66	MET	0	0.001	0.022	39.704	-0.001	-0.001	0.000	0.000	0.000	0.000
29	C	67	SER	0	-0.031	-0.013	43.705	-0.001	-0.001	0.000	0.000	0.000	0.000
30	C	68	THR	0	-0.126	-0.070	46.299	0.001	0.001	0.000	0.000	0.000	0.000
31	C	69	GLU	-1	-0.825	-0.909	40.341	-0.096	-0.096	0.000	0.000	0.000	0.000
32	C	70	PRO	0	-0.010	-0.006	42.785	-0.003	-0.003	0.000	0.000	0.000	0.000
33	C	71	GLN	0	-0.097	-0.054	38.169	0.000	0.000	0.000	0.000	0.000	0.000
34	C	72	ILE	0	-0.042	-0.018	37.658	-0.009	-0.009	0.000	0.000	0.000	0.000
35	C	73	ARG	1	0.877	0.947	36.383	0.131	0.131	0.000	0.000	0.000	0.000
36	C	74	LEU	0	0.047	0.010	40.049	-0.004	-0.004	0.000	0.000	0.000	0.000
37	C	75	TRP	0	-0.074	-0.048	37.049	0.002	0.002	0.000	0.000	0.000	0.000
38	C	76	ASP	-1	-0.847	-0.921	43.269	-0.099	-0.099	0.000	0.000	0.000	0.000
39	C	77	ILE	0	0.008	0.010	45.727	0.000	0.000	0.000	0.000	0.000	0.000
40	C	78	LEU	0	-0.038	-0.022	47.778	0.003	0.003	0.000	0.000	0.000	0.000
41	C	79	GLN	0	0.035	0.006	49.468	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	80	THR	0	-0.020	-0.007	49.006	0.001	0.001	0.000	0.000	0.000	0.000
43	C	81	LYS	1	0.869	0.934	43.639	0.092	0.092	0.000	0.000	0.000	0.000
44	C	82	PHE	0	0.060	0.032	40.277	0.004	0.004	0.000	0.000	0.000	0.000
45	C	83	LYS	1	0.863	0.948	39.772	0.108	0.108	0.000	0.000	0.000	0.000
46	C	84	ALA	0	0.061	0.012	38.515	0.005	0.005	0.000	0.000	0.000	0.000
47	C	85	LYS	1	0.839	0.931	31.129	0.164	0.164	0.000	0.000	0.000	0.000
48	C	86	ALA	0	0.055	0.027	34.100	0.008	0.008	0.000	0.000	0.000	0.000
49	C	87	LEU	0	0.034	0.013	30.865	-0.010	-0.010	0.000	0.000	0.000	0.000
50	C	88	GLN	0	0.031	0.013	30.198	-0.018	-0.018	0.000	0.000	0.000	0.000
51	C	89	GLU	-1	-0.832	-0.921	31.068	-0.149	-0.149	0.000	0.000	0.000	0.000
52	C	90	LYS	1	0.839	0.909	26.309	0.190	0.190	0.000	0.000	0.000	0.000
53	C	91	VAL	0	-0.022	0.002	28.563	-0.012	-0.012	0.000	0.000	0.000	0.000
54	C	92	TYR	0	-0.135	-0.087	31.113	0.013	0.013	0.000	0.000	0.000	0.000
55	C	93	ILE	0	0.042	0.024	33.288	-0.003	-0.003	0.000	0.000	0.000	0.000
56	C	94	GLU	-1	-0.796	-0.850	36.146	-0.121	-0.121	0.000	0.000	0.000	0.000
57	C	95	TYR	0	0.014	0.016	38.713	0.001	0.001	0.000	0.000	0.000	0.000
58	C	96	ASP	-1	-0.791	-0.912	41.800	-0.087	-0.087	0.000	0.000	0.000	0.000
59	C	97	LYS	1	0.873	0.926	44.069	0.069	0.069	0.000	0.000	0.000	0.000
60	C	98	VAL	0	-0.007	-0.021	46.798	0.001	0.001	0.000	0.000	0.000	0.000
61	C	99	LYS	1	0.899	0.949	44.154	0.081	0.081	0.000	0.000	0.000	0.000
62	C	100	ALA	0	0.020	0.041	43.200	-0.002	-0.002	0.000	0.000	0.000	0.000
63	C	101	ASP	-1	-0.806	-0.887	44.214	-0.070	-0.070	0.000	0.000	0.000	0.000
64	C	102	SER	0	-0.055	-0.043	47.075	0.002	0.002	0.000	0.000	0.000	0.000
65	C	103	TRP	0	-0.117	-0.056	43.036	0.000	0.000	0.000	0.000	0.000	0.000
66	C	104	ASP	-1	-0.940	-0.955	44.107	-0.079	-0.079	0.000	0.000	0.000	0.000
67	C	105	ARG	1	0.904	0.956	39.414	0.101	0.101	0.000	0.000	0.000	0.000
68	C	106	ARG	1	0.903	0.960	35.567	0.119	0.119	0.000	0.000	0.000	0.000
69	C	107	ASN	0	-0.016	-0.035	40.600	-0.006	-0.006	0.000	0.000	0.000	0.000
70	C	108	MET	0	-0.015	-0.003	37.785	0.003	0.003	0.000	0.000	0.000	0.000
71	C	109	ARG	1	0.758	0.872	33.876	0.141	0.141	0.000	0.000	0.000	0.000
72	C	110	VAL	0	0.022	0.009	31.521	0.004	0.004	0.000	0.000	0.000	0.000
73	C	111	GLU	-1	-0.904	-0.945	29.389	-0.186	-0.186	0.000	0.000	0.000	0.000
74	C	112	PHE	0	0.050	0.007	25.999	0.006	0.006	0.000	0.000	0.000	0.000
75	C	113	ASN	0	0.022	-0.005	19.647	-0.008	-0.008	0.000	0.000	0.000	0.000
76	C	114	PRO	0	0.009	0.006	20.716	0.015	0.015	0.000	0.000	0.000	0.000
77	C	115	ASN	0	0.031	0.001	16.265	0.028	0.028	0.000	0.000	0.000	0.000
78	C	116	LYS	1	0.895	0.957	19.773	0.346	0.346	0.000	0.000	0.000	0.000
79	C	117	LEU	0	-0.050	-0.017	22.536	0.027	0.027	0.000	0.000	0.000	0.000
80	C	118	THR	0	0.027	0.008	23.701	-0.013	-0.013	0.000	0.000	0.000	0.000
81	C	119	HIS	0	0.026	0.001	25.396	0.011	0.011	0.000	0.000	0.000	0.000
82	C	120	GLU	-1	-0.909	-0.953	26.873	-0.114	-0.114	0.000	0.000	0.000	0.000
83	C	121	GLU	-1	-0.748	-0.851	27.620	-0.178	-0.178	0.000	0.000	0.000	0.000
84	C	122	MET	0	-0.052	-0.023	23.984	0.003	0.003	0.000	0.000	0.000	0.000
85	C	123	LEU	0	0.013	0.003	28.993	0.006	0.006	0.000	0.000	0.000	0.000
86	C	124	TRP	0	0.012	0.013	31.938	0.003	0.003	0.000	0.000	0.000	0.000
87	C	125	LEU	0	-0.011	-0.008	30.003	0.007	0.007	0.000	0.000	0.000	0.000
88	C	126	LYS	1	0.852	0.908	31.921	0.115	0.115	0.000	0.000	0.000	0.000
89	C	127	GLN	0	-0.011	0.005	33.894	0.005	0.005	0.000	0.000	0.000	0.000
90	C	128	ASN	0	-0.073	-0.038	36.944	0.011	0.011	0.000	0.000	0.000	0.000
91	C	129	ILE	0	-0.061	-0.031	35.887	0.002	0.002	0.000	0.000	0.000	0.000
92	C	130	ILE	0	-0.002	-0.004	32.628	0.003	0.003	0.000	0.000	0.000	0.000
93	C	131	ASP	-1	-0.780	-0.881	36.136	-0.099	-0.099	0.000	0.000	0.000	0.000
94	C	132	TYR	0	-0.088	-0.032	38.511	0.008	0.008	0.000	0.000	0.000	0.000
95	C	133	MET	0	-0.069	-0.036	35.186	0.003	0.003	0.000	0.000	0.000	0.000
96	C	134	GLU	-1	-0.853	-0.916	39.939	-0.072	-0.072	0.000	0.000	0.000	0.000
97	C	135	ASP	-1	-0.866	-0.936	39.968	-0.087	-0.087	0.000	0.000	0.000	0.000
98	C	136	ASP	-1	-0.941	-0.964	34.997	-0.119	-0.119	0.000	0.000	0.000	0.000
99	C	137	GLY	0	0.031	0.011	32.941	0.002	0.002	0.000	0.000	0.000	0.000
100	C	138	PHE	0	0.007	-0.005	26.904	-0.002	-0.002	0.000	0.000	0.000	0.000
101	C	139	THR	0	-0.050	-0.020	30.187	0.007	0.007	0.000	0.000	0.000	0.000
102	C	140	ARG	1	0.804	0.868	23.057	0.288	0.288	0.000	0.000	0.000	0.000
103	C	141	LEU	0	0.024	0.023	21.897	0.004	0.004	0.000	0.000	0.000	0.000
104	C	142	ASP	-1	-0.771	-0.866	19.737	-0.335	-0.335	0.000	0.000	0.000	0.000
105	C	143	LEU	0	-0.021	0.004	15.941	-0.011	-0.011	0.000	0.000	0.000	0.000
106	C	144	ALA	0	0.007	-0.009	14.227	-0.007	-0.007	0.000	0.000	0.000	0.000
107	C	145	PHE	0	0.041	0.020	9.506	0.033	0.033	0.000	0.000	0.000	0.000
108	C	146	ASP	-1	-0.801	-0.892	8.549	-1.004	-1.004	0.000	0.000	0.000	0.000
109	C	147	PHE	0	0.023	-0.010	4.448	-0.629	-0.472	-0.001	-0.022	-0.133	0.000
110	C	148	GLU	-1	-0.859	-0.915	2.975	-1.710	-1.008	0.104	-0.151	-0.655	0.000
111	C	149	ASP	-1	-0.846	-0.908	3.804	-1.365	-1.010	0.002	-0.050	-0.307	0.000
112	C	150	ASP	-1	-0.815	-0.895	5.261	-0.355	-0.338	-0.001	-0.001	-0.015	0.000
113	C	151	LEU	0	0.043	-0.003	7.096	0.082	0.082	0.000	0.000	0.000	0.000
114	C	152	SER	0	-0.073	-0.042	10.439	0.147	0.147	0.000	0.000	0.000	0.000
115	C	153	ASP	-1	-0.854	-0.904	13.110	-0.200	-0.200	0.000	0.000	0.000	0.000
116	C	154	TYR	0	-0.037	-0.024	7.055	0.149	0.149	0.000	0.000	0.000	0.000
117	C	155	TYR	0	-0.112	-0.054	13.715	0.012	0.012	0.000	0.000	0.000	0.000
118	C	156	ALA	0	0.043	0.025	16.114	-0.006	-0.006	0.000	0.000	0.000	0.000
119	C	157	MET	0	-0.090	-0.038	17.716	0.039	0.039	0.000	0.000	0.000	0.000
120	C	158	THR	0	-0.033	-0.003	19.739	-0.016	-0.016	0.000	0.000	0.000	0.000
121	C	159	ASP	-1	-0.813	-0.922	22.475	-0.120	-0.120	0.000	0.000	0.000	0.000
122	C	160	LYS	1	0.903	0.961	24.889	0.141	0.141	0.000	0.000	0.000	0.000
123	C	161	ALA	0	0.018	0.008	26.020	-0.012	-0.012	0.000	0.000	0.000	0.000
124	C	162	VAL	0	-0.002	0.003	24.172	0.007	0.007	0.000	0.000	0.000	0.000
125	C	163	LYS	1	0.937	0.959	26.817	0.147	0.147	0.000	0.000	0.000	0.000
126	C	164	LYS	1	0.992	0.999	22.593	0.166	0.166	0.000	0.000	0.000	0.000
127	C	165	THR	0	-0.051	-0.023	23.717	0.022	0.022	0.000	0.000	0.000	0.000
128	C	166	ILE	0	0.009	0.010	20.497	-0.028	-0.028	0.000	0.000	0.000	0.000
129	C	167	PHE	0	-0.025	0.008	21.838	0.028	0.028	0.000	0.000	0.000	0.000
130	C	168	TYR	0	0.025	-0.008	21.446	-0.029	-0.029	0.000	0.000	0.000	0.000
131	C	169	GLY	0	0.082	0.057	21.930	0.009	0.009	0.000	0.000	0.000	0.000
132	C	170	ARG	1	0.940	0.951	23.166	0.197	0.197	0.000	0.000	0.000	0.000
133	C	171	ASN	0	-0.015	-0.014	20.007	0.016	0.016	0.000	0.000	0.000	0.000
134	C	172	GLY	0	0.033	0.032	23.522	0.010	0.010	0.000	0.000	0.000	0.000
135	C	173	LYS	1	0.856	0.923	14.125	0.372	0.372	0.000	0.000	0.000	0.000
136	C	174	PRO	0	-0.027	0.002	16.818	0.008	0.008	0.000	0.000	0.000	0.000
137	C	175	GLU	-1	-0.844	-0.930	17.107	-0.335	-0.335	0.000	0.000	0.000	0.000
138	C	176	THR	0	0.003	-0.005	17.140	-0.050	-0.050	0.000	0.000	0.000	0.000
139	C	177	LYS	1	0.801	0.894	16.357	0.442	0.442	0.000	0.000	0.000	0.000
140	C	178	TYR	0	0.002	0.003	19.078	-0.028	-0.028	0.000	0.000	0.000	0.000
141	C	179	PHE	0	0.046	0.023	17.467	0.035	0.035	0.000	0.000	0.000	0.000
142	C	180	GLY	0	0.050	0.020	22.231	-0.006	-0.006	0.000	0.000	0.000	0.000
143	C	181	VAL	0	-0.053	-0.043	25.515	0.002	0.002	0.000	0.000	0.000	0.000
144	C	182	ARG	1	0.988	1.006	26.323	0.171	0.171	0.000	0.000	0.000	0.000
145	C	183	ASP	-1	-0.923	-0.955	27.323	-0.166	-0.166	0.000	0.000	0.000	0.000
146	C	184	SER	0	-0.065	-0.053	27.525	0.011	0.011	0.000	0.000	0.000	0.000
147	C	185	ASP	-1	-0.793	-0.901	27.689	-0.170	-0.170	0.000	0.000	0.000	0.000
148	C	186	ARG	1	0.864	0.922	21.158	0.235	0.235	0.000	0.000	0.000	0.000
149	C	187	PHE	0	-0.071	-0.009	23.044	0.011	0.011	0.000	0.000	0.000	0.000
150	C	188	ILE	0	0.042	0.015	16.925	-0.018	-0.018	0.000	0.000	0.000	0.000
151	C	189	ARG	1	0.833	0.914	17.836	0.439	0.439	0.000	0.000	0.000	0.000
152	C	190	ILE	0	0.014	0.010	12.579	-0.046	-0.046	0.000	0.000	0.000	0.000
153	C	191	TYR	0	-0.092	-0.081	13.939	0.074	0.074	0.000	0.000	0.000	0.000
154	C	192	ASN	0	0.052	0.031	13.047	-0.132	-0.132	0.000	0.000	0.000	0.000
155	C	193	LYS	1	0.879	0.927	12.014	0.637	0.637	0.000	0.000	0.000	0.000
156	C	194	LYS	1	0.838	0.925	11.901	0.582	0.582	0.000	0.000	0.000	0.000
157	C	195	GLN	0	-0.075	-0.055	14.119	0.059	0.059	0.000	0.000	0.000	0.000
158	C	196	GLU	-1	-0.788	-0.887	16.783	-0.403	-0.403	0.000	0.000	0.000	0.000
159	C	197	ARG	1	0.804	0.884	14.587	0.491	0.491	0.000	0.000	0.000	0.000
160	C	198	LYS	1	0.805	0.887	18.082	0.312	0.312	0.000	0.000	0.000	0.000
161	C	199	ASP	-1	-0.984	-0.993	19.801	-0.226	-0.226	0.000	0.000	0.000	0.000
162	C	200	ASN	0	-0.096	-0.047	21.470	0.045	0.045	0.000	0.000	0.000	0.000
163	C	201	ALA	0	-0.051	-0.015	23.133	0.013	0.013	0.000	0.000	0.000	0.000
164	C	202	ASP	-1	-0.850	-0.911	19.324	-0.355	-0.355	0.000	0.000	0.000	0.000
165	C	203	VAL	0	-0.027	-0.012	18.963	0.009	0.009	0.000	0.000	0.000	0.000
166	C	204	GLU	-1	-0.853	-0.904	17.383	-0.330	-0.330	0.000	0.000	0.000	0.000
167	C	205	VAL	0	-0.011	-0.012	11.298	0.000	0.000	0.000	0.000	0.000	0.000
168	C	206	MET	0	-0.001	-0.008	11.262	0.025	0.025	0.000	0.000	0.000	0.000
169	C	207	SER	0	0.003	-0.011	6.358	0.112	0.112	0.000	0.000	0.000	0.000
170	C	208	GLU	-1	-0.891	-0.945	8.706	-0.218	-0.218	0.000	0.000	0.000	0.000
171	C	209	HIS	0	-0.060	-0.038	7.507	0.072	0.072	0.000	0.000	0.000	0.000
172	C	210	LEU	0	0.049	0.021	7.560	-0.136	-0.136	0.000	0.000	0.000	0.000
173	C	211	TRP	0	-0.067	0.004	8.180	0.312	0.312	0.000	0.000	0.000	0.000
174	C	212	ARG	1	0.780	0.879	8.892	0.524	0.524	0.000	0.000	0.000	0.000
175	C	213	VAL	0	0.006	-0.009	10.508	0.117	0.117	0.000	0.000	0.000	0.000
176	C	214	GLU	-1	-0.756	-0.835	12.881	-0.512	-0.512	0.000	0.000	0.000	0.000
177	C	215	ILE	0	-0.020	-0.028	15.450	0.046	0.046	0.000	0.000	0.000	0.000
178	C	216	GLU	-1	-0.857	-0.931	18.429	-0.286	-0.286	0.000	0.000	0.000	0.000
179	C	217	LEU	0	-0.013	-0.001	21.206	0.023	0.023	0.000	0.000	0.000	0.000
180	C	218	LYS	1	0.804	0.876	24.131	0.249	0.249	0.000	0.000	0.000	0.000
181	C	219	ARG	1	0.828	0.904	27.811	0.149	0.149	0.000	0.000	0.000	0.000
182	C	220	ASP	-1	-0.805	-0.906	30.444	-0.129	-0.129	0.000	0.000	0.000	0.000
183	C	221	MET	0	-0.050	-0.028	23.819	0.004	0.004	0.000	0.000	0.000	0.000
184	C	222	VAL	0	-0.065	-0.011	25.491	-0.016	-0.016	0.000	0.000	0.000	0.000
185	C	223	ASP	-1	-0.882	-0.951	25.494	-0.163	-0.163	0.000	0.000	0.000	0.000
186	C	224	TYR	0	-0.033	-0.016	24.804	0.010	0.010	0.000	0.000	0.000	0.000
187	C	225	TRP	0	-0.039	-0.020	18.285	-0.032	-0.032	0.000	0.000	0.000	0.000
188	C	226	ASN	0	-0.035	-0.007	19.968	-0.039	-0.039	0.000	0.000	0.000	0.000
189	C	227	ASP	-1	-0.926	-0.976	19.586	-0.159	-0.159	0.000	0.000	0.000	0.000
190	C	228	CYS	0	0.015	0.023	19.048	0.007	0.007	0.000	0.000	0.000	0.000
191	C	229	PHE	0	-0.022	-0.023	14.269	0.004	0.004	0.000	0.000	0.000	0.000
192	C	230	ASN	0	-0.010	-0.001	18.631	0.011	0.011	0.000	0.000	0.000	0.000
193	C	231	ASP	-1	-0.800	-0.898	21.463	-0.162	-0.162	0.000	0.000	0.000	0.000
194	C	232	LEU	0	-0.078	-0.026	16.892	0.006	0.006	0.000	0.000	0.000	0.000
195	C	233	HIS	1	0.913	0.964	15.687	0.171	0.171	0.000	0.000	0.000	0.000
196	C	234	ILE	0	-0.020	-0.014	12.251	0.014	0.014	0.000	0.000	0.000	0.000
197	C	235	LEU	0	0.003	0.016	12.227	-0.053	-0.053	0.000	0.000	0.000	0.000
198	C	236	LYS	1	0.923	0.969	10.509	0.155	0.155	0.000	0.000	0.000	0.000
199	C	237	PRO	0	-0.003	-0.009	13.939	0.053	0.053	0.000	0.000	0.000	0.000
200	C	238	ASP	-1	-0.822	-0.921	15.577	0.037	0.037	0.000	0.000	0.000	0.000
201	C	239	TRP	0	0.013	-0.015	16.518	0.019	0.019	0.000	0.000	0.000	0.000
202	C	240	SER	0	-0.045	-0.047	14.469	0.006	0.006	0.000	0.000	0.000	0.000
203	C	241	SER	0	0.017	0.010	12.388	-0.024	-0.024	0.000	0.000	0.000	0.000
204	C	242	LEU	0	-0.050	-0.016	13.416	0.046	0.046	0.000	0.000	0.000	0.000
205	C	243	GLU	-1	-0.814	-0.894	15.295	0.119	0.119	0.000	0.000	0.000	0.000
206	C	244	LYS	1	0.824	0.905	16.240	-0.131	-0.131	0.000	0.000	0.000	0.000
207	C	245	VAL	0	0.081	0.044	19.855	0.001	0.001	0.000	0.000	0.000	0.000
208	C	246	LYS	1	0.941	0.963	21.404	-0.042	-0.042	0.000	0.000	0.000	0.000
209	C	247	ASP	-1	-0.820	-0.915	21.334	0.058	0.058	0.000	0.000	0.000	0.000
210	C	248	GLN	0	0.026	0.017	16.589	-0.016	-0.016	0.000	0.000	0.000	0.000
211	C	249	ALA	0	-0.026	-0.011	21.270	-0.006	-0.006	0.000	0.000	0.000	0.000
212	C	250	MET	0	-0.016	-0.008	24.591	-0.001	-0.001	0.000	0.000	0.000	0.000
213	C	251	ILE	0	0.030	0.000	21.495	0.001	0.001	0.000	0.000	0.000	0.000
214	C	252	TYR	0	0.048	0.045	22.468	-0.003	-0.003	0.000	0.000	0.000	0.000
215	C	253	MET	0	-0.018	-0.013	24.729	-0.003	-0.003	0.000	0.000	0.000	0.000
216	C	254	LEU	0	-0.050	-0.033	27.538	0.001	0.001	0.000	0.000	0.000	0.000
217	C	255	ILE	0	-0.030	-0.018	23.072	0.003	0.003	0.000	0.000	0.000	0.000
218	C	256	HIS	0	-0.071	-0.029	24.385	-0.010	-0.010	0.000	0.000	0.000	0.000
219	C	257	GLU	-1	-0.840	-0.871	29.469	-0.014	-0.014	0.000	0.000	0.000	0.000
220	C	258	GLU	-1	-0.801	-0.899	32.721	0.023	0.023	0.000	0.000	0.000	0.000
221	C	259	SER	0	-0.080	-0.090	34.250	0.006	0.006	0.000	0.000	0.000	0.000
222	C	260	THR	0	-0.025	-0.028	31.372	0.001	0.001	0.000	0.000	0.000	0.000
223	C	261	TRP	0	0.049	0.022	29.051	0.009	0.009	0.000	0.000	0.000	0.000
224	C	262	GLY	0	-0.062	-0.030	34.681	0.004	0.004	0.000	0.000	0.000	0.000
225	C	263	LYS	1	0.845	0.935	35.339	0.005	0.005	0.000	0.000	0.000	0.000
226	C	264	LEU	0	0.002	0.024	31.212	0.001	0.001	0.000	0.000	0.000	0.000
227	C	265	GLU	-1	-0.804	-0.926	35.944	0.047	0.047	0.000	0.000	0.000	0.000
228	C	266	ARG	1	0.995	0.989	35.374	-0.051	-0.051	0.000	0.000	0.000	0.000
229	C	267	ARG	1	0.902	0.945	34.839	-0.046	-0.046	0.000	0.000	0.000	0.000
230	C	268	THR	0	-0.005	-0.003	31.134	0.008	0.008	0.000	0.000	0.000	0.000
231	C	269	LYS	1	0.890	0.945	30.839	-0.028	-0.028	0.000	0.000	0.000	0.000
232	C	270	ASN	0	-0.005	0.001	30.304	0.001	0.001	0.000	0.000	0.000	0.000
233	C	271	LYS	1	0.981	1.000	27.646	-0.073	-0.073	0.000	0.000	0.000	0.000
234	C	272	TYR	0	0.007	-0.014	25.077	0.007	0.007	0.000	0.000	0.000	0.000
235	C	273	ARG	1	0.894	0.963	25.975	-0.056	-0.056	0.000	0.000	0.000	0.000
236	C	274	GLU	-1	-0.951	-0.981	25.031	0.144	0.144	0.000	0.000	0.000	0.000
237	C	275	MET	0	-0.054	-0.020	21.032	0.015	0.015	0.000	0.000	0.000	0.000
238	C	276	LEU	0	0.017	-0.003	21.256	0.010	0.010	0.000	0.000	0.000	0.000
239	C	277	LYS	1	0.950	0.980	21.707	-0.118	-0.118	0.000	0.000	0.000	0.000
240	C	278	SER	0	-0.081	-0.040	18.452	0.019	0.019	0.000	0.000	0.000	0.000
241	C	279	ILE	0	-0.057	-0.010	16.919	0.037	0.037	0.000	0.000	0.000	0.000
242	C	280	SER	0	0.004	0.005	14.905	0.013	0.013	0.000	0.000	0.000	0.000
243	C	281	GLU	-1	-0.872	-0.934	14.402	-0.081	-0.081	0.000	0.000	0.000	0.000
244	C	282	ILE	0	-0.066	-0.020	8.424	0.056	0.056	0.000	0.000	0.000	0.000
245	C	283	ASP	-1	-0.734	-0.859	10.906	-0.399	-0.399	0.000	0.000	0.000	0.000
246	C	284	LEU	0	0.009	0.010	5.664	0.068	0.068	0.000	0.000	0.000	0.000
247	C	285	THR	0	-0.049	-0.064	8.722	-0.142	-0.142	0.000	0.000	0.000	0.000
248	C	286	ASP	-1	-0.853	-0.921	10.462	-0.110	-0.110	0.000	0.000	0.000	0.000
249	C	287	LEU	0	0.018	0.014	3.636	-0.174	0.086	0.003	-0.072	-0.192	0.000
250	C	288	MET	0	-0.056	0.004	7.782	-0.094	-0.094	0.000	0.000	0.000	0.000
251	C	289	LYS	1	0.867	0.920	10.076	0.255	0.255	0.000	0.000	0.000	0.000
252	C	290	LEU	0	-0.006	0.019	8.479	0.082	0.082	0.000	0.000	0.000	0.000
253	C	291	THR	0	0.061	0.018	7.454	0.075	0.075	0.000	0.000	0.000	0.000
254	C	292	LEU	0	-0.022	-0.009	10.532	0.085	0.085	0.000	0.000	0.000	0.000
255	C	293	LYS	1	0.784	0.871	13.992	0.265	0.265	0.000	0.000	0.000	0.000
256	C	294	GLU	-1	-0.917	-0.945	9.892	-0.142	-0.142	0.000	0.000	0.000	0.000
257	C	295	ASN	0	-0.041	-0.023	11.406	0.064	0.064	0.000	0.000	0.000	0.000
258	C	296	GLU	-1	-0.838	-0.899	15.391	-0.169	-0.169	0.000	0.000	0.000	0.000
259	C	297	LYS	1	0.962	0.964	18.481	0.089	0.089	0.000	0.000	0.000	0.000
260	C	298	GLN	0	0.026	0.008	16.618	0.028	0.028	0.000	0.000	0.000	0.000
261	C	299	LEU	0	0.028	0.031	15.312	0.017	0.017	0.000	0.000	0.000	0.000
262	C	300	GLN	0	0.031	-0.012	19.660	0.001	0.001	0.000	0.000	0.000	0.000
263	C	301	LYS	1	0.767	0.861	22.775	0.133	0.133	0.000	0.000	0.000	0.000
264	C	302	GLN	0	-0.003	-0.008	19.499	0.001	0.001	0.000	0.000	0.000	0.000
265	C	303	ILE	0	0.015	0.017	22.777	0.004	0.004	0.000	0.000	0.000	0.000
266	C	304	GLU	-1	-0.773	-0.861	25.411	-0.113	-0.113	0.000	0.000	0.000	0.000
267	C	305	PHE	0	-0.103	-0.052	26.954	0.015	0.015	0.000	0.000	0.000	0.000
268	C	306	TRP	0	-0.014	-0.032	25.604	0.013	0.013	0.000	0.000	0.000	0.000
269	C	307	GLN	0	0.027	0.024	30.055	0.003	0.003	0.000	0.000	0.000	0.000
270	C	308	ARG	1	0.933	0.994	31.449	0.118	0.118	0.000	0.000	0.000	0.000

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