FMO DATABASE

FMODB ID: 4375N

Calculation Name: 4CWC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CWC

Chain ID: A

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	-3912178.113502
FMO2-HF: Nuclear repulsion	3796516.714261
FMO2-HF: Total energy	-115661.399241
FMO2-MP2: Total energy	-115995.549274

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:39:PRO)

Summations of interaction energy for fragment #1(A: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.
-3.95	-0.482	0.09	-1.208	-2.351	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.008

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	41	PRO	0	-0.046	-0.003	3.652	-1.808	0.162	-0.003	-0.915	-1.052	0.001
4	A	42	GLU	-1	-0.880	-0.937	5.642	-0.377	-0.377	0.000	0.000	0.000	0.000
5	A	43	LEU	0	-0.032	-0.021	8.075	0.014	0.014	0.000	0.000	0.000	0.000
6	A	44	SER	0	0.005	0.014	11.529	0.129	0.129	0.000	0.000	0.000	0.000
7	A	45	PHE	0	0.024	0.002	14.855	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	46	ASP	-1	-0.792	-0.873	17.443	-0.466	-0.466	0.000	0.000	0.000	0.000
9	A	47	ALA	0	-0.062	-0.039	19.379	0.022	0.022	0.000	0.000	0.000	0.000
10	A	48	MET	0	-0.008	0.012	23.103	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	49	THR	0	-0.043	-0.020	25.826	0.007	0.007	0.000	0.000	0.000	0.000
12	A	50	ILE	0	0.019	0.013	29.188	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	51	VAL	0	-0.027	-0.021	31.996	0.004	0.004	0.000	0.000	0.000	0.000
14	A	52	GLY	0	0.062	0.016	35.484	0.001	0.001	0.000	0.000	0.000	0.000
15	A	53	ASN	0	-0.045	-0.018	38.544	0.000	0.000	0.000	0.000	0.000	0.000
16	A	54	LEU	0	0.027	0.027	41.753	0.001	0.001	0.000	0.000	0.000	0.000
17	A	55	ASN	0	-0.026	-0.021	44.000	0.004	0.004	0.000	0.000	0.000	0.000
18	A	56	LYS	1	1.004	0.996	47.587	0.049	0.049	0.000	0.000	0.000	0.000
19	A	57	THR	0	0.003	-0.010	49.938	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	58	ASN	0	0.030	0.010	44.237	0.003	0.003	0.000	0.000	0.000	0.000
21	A	59	ALA	0	0.028	0.028	45.672	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	60	LYS	1	0.902	0.959	46.694	0.052	0.052	0.000	0.000	0.000	0.000
23	A	61	LYS	1	1.006	1.009	45.342	0.060	0.060	0.000	0.000	0.000	0.000
24	A	62	LEU	0	0.004	0.010	40.460	0.000	0.000	0.000	0.000	0.000	0.000
25	A	63	SER	0	0.015	0.000	44.392	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	64	ASP	-1	-0.989	-0.993	46.214	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	65	PHE	0	-0.032	-0.033	39.927	0.000	0.000	0.000	0.000	0.000	0.000
28	A	66	MET	0	-0.004	-0.006	39.078	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	67	SER	0	-0.039	-0.012	43.661	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	68	THR	0	-0.119	-0.065	45.942	0.001	0.001	0.000	0.000	0.000	0.000
31	A	69	GLU	-1	-0.825	-0.891	40.374	-0.082	-0.082	0.000	0.000	0.000	0.000
32	A	70	PRO	0	0.018	-0.001	42.726	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	71	GLN	0	-0.128	-0.067	37.952	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	72	ILE	0	-0.053	-0.025	37.810	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	73	ARG	1	0.852	0.937	37.264	0.120	0.120	0.000	0.000	0.000	0.000
36	A	74	LEU	0	0.064	0.017	40.541	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	75	TRP	0	-0.067	-0.047	37.985	0.002	0.002	0.000	0.000	0.000	0.000
38	A	76	ASP	-1	-0.826	-0.911	44.827	-0.084	-0.084	0.000	0.000	0.000	0.000
39	A	77	ILE	0	0.022	0.020	46.625	0.000	0.000	0.000	0.000	0.000	0.000
40	A	78	LEU	0	-0.024	-0.013	48.468	0.003	0.003	0.000	0.000	0.000	0.000
41	A	79	GLN	0	0.042	0.008	50.022	0.000	0.000	0.000	0.000	0.000	0.000
42	A	80	THR	0	-0.029	-0.012	49.747	0.000	0.000	0.000	0.000	0.000	0.000
43	A	81	LYS	1	0.825	0.919	45.594	0.079	0.079	0.000	0.000	0.000	0.000
44	A	82	PHE	0	0.073	0.035	41.133	0.003	0.003	0.000	0.000	0.000	0.000
45	A	83	LYS	1	0.796	0.907	40.420	0.100	0.100	0.000	0.000	0.000	0.000
46	A	84	ALA	0	0.059	0.015	39.104	0.004	0.004	0.000	0.000	0.000	0.000
47	A	85	LYS	1	0.831	0.933	31.921	0.148	0.148	0.000	0.000	0.000	0.000
48	A	86	ALA	0	0.047	0.026	34.436	0.007	0.007	0.000	0.000	0.000	0.000
49	A	87	LEU	0	0.036	0.016	30.821	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	88	GLN	0	0.045	0.019	30.037	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	89	GLU	-1	-0.837	-0.925	31.410	-0.137	-0.137	0.000	0.000	0.000	0.000
52	A	90	LYS	1	0.840	0.911	26.322	0.178	0.178	0.000	0.000	0.000	0.000
53	A	91	VAL	0	-0.020	0.002	28.981	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	92	TYR	0	-0.149	-0.086	31.460	0.012	0.012	0.000	0.000	0.000	0.000
55	A	93	ILE	0	0.036	0.018	33.789	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	94	GLU	-1	-0.789	-0.853	36.634	-0.106	-0.106	0.000	0.000	0.000	0.000
57	A	95	TYR	0	-0.012	0.005	39.449	0.000	0.000	0.000	0.000	0.000	0.000
58	A	96	ASP	-1	-0.819	-0.944	42.482	-0.076	-0.076	0.000	0.000	0.000	0.000
59	A	97	LYS	1	0.850	0.917	45.161	0.059	0.059	0.000	0.000	0.000	0.000
60	A	98	VAL	0	0.035	0.011	47.845	0.001	0.001	0.000	0.000	0.000	0.000
61	A	99	LYS	1	0.927	0.975	45.038	0.083	0.083	0.000	0.000	0.000	0.000
62	A	100	ALA	0	0.010	-0.004	45.003	0.000	0.000	0.000	0.000	0.000	0.000
63	A	101	ASP	-1	-0.855	-0.921	46.554	-0.056	-0.056	0.000	0.000	0.000	0.000
64	A	102	SER	0	-0.085	-0.059	49.635	0.002	0.002	0.000	0.000	0.000	0.000
65	A	103	TRP	0	-0.103	-0.053	46.381	0.000	0.000	0.000	0.000	0.000	0.000
66	A	104	ASP	-1	-0.916	-0.930	46.997	-0.067	-0.067	0.000	0.000	0.000	0.000
67	A	105	ARG	1	0.892	0.957	42.360	0.084	0.084	0.000	0.000	0.000	0.000
68	A	106	ARG	1	0.843	0.913	38.808	0.090	0.090	0.000	0.000	0.000	0.000
69	A	107	ASN	0	-0.006	-0.014	41.801	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	108	MET	0	-0.019	-0.008	37.756	0.003	0.003	0.000	0.000	0.000	0.000
71	A	109	ARG	1	0.831	0.910	32.377	0.143	0.143	0.000	0.000	0.000	0.000
72	A	110	VAL	0	0.033	0.017	31.792	0.003	0.003	0.000	0.000	0.000	0.000
73	A	111	GLU	-1	-0.847	-0.920	29.978	-0.175	-0.175	0.000	0.000	0.000	0.000
74	A	112	PHE	0	0.028	0.000	26.046	0.006	0.006	0.000	0.000	0.000	0.000
75	A	113	ASN	0	0.025	-0.002	20.007	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	114	PRO	0	0.007	0.007	20.820	0.012	0.012	0.000	0.000	0.000	0.000
77	A	115	ASN	0	0.045	0.005	16.167	0.028	0.028	0.000	0.000	0.000	0.000
78	A	116	LYS	1	0.883	0.952	19.810	0.324	0.324	0.000	0.000	0.000	0.000
79	A	117	LEU	0	-0.056	-0.022	22.602	0.025	0.025	0.000	0.000	0.000	0.000
80	A	118	THR	0	0.059	0.035	23.225	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	119	HIS	0	0.052	0.013	24.585	0.000	0.000	0.000	0.000	0.000	0.000
82	A	120	GLU	-1	-0.928	-0.964	26.037	-0.103	-0.103	0.000	0.000	0.000	0.000
83	A	121	GLU	-1	-0.770	-0.875	27.408	-0.164	-0.164	0.000	0.000	0.000	0.000
84	A	122	MET	0	-0.044	-0.018	23.412	0.003	0.003	0.000	0.000	0.000	0.000
85	A	123	LEU	0	0.010	0.003	28.460	0.006	0.006	0.000	0.000	0.000	0.000
86	A	124	TRP	0	-0.005	0.001	31.163	0.005	0.005	0.000	0.000	0.000	0.000
87	A	125	LEU	0	-0.015	-0.010	29.800	0.007	0.007	0.000	0.000	0.000	0.000
88	A	126	LYS	1	0.839	0.905	31.214	0.100	0.100	0.000	0.000	0.000	0.000
89	A	127	GLN	0	-0.017	0.002	33.425	0.006	0.006	0.000	0.000	0.000	0.000
90	A	128	ASN	0	-0.071	-0.036	36.445	0.010	0.010	0.000	0.000	0.000	0.000
91	A	129	ILE	0	-0.052	-0.024	35.745	0.002	0.002	0.000	0.000	0.000	0.000
92	A	130	ILE	0	0.032	0.003	32.399	0.003	0.003	0.000	0.000	0.000	0.000
93	A	131	ASP	-1	-0.771	-0.867	35.894	-0.086	-0.086	0.000	0.000	0.000	0.000
94	A	132	TYR	0	-0.076	-0.028	37.999	0.008	0.008	0.000	0.000	0.000	0.000
95	A	133	MET	0	-0.086	-0.029	35.668	0.001	0.001	0.000	0.000	0.000	0.000
96	A	134	GLU	-1	-0.836	-0.909	39.578	-0.063	-0.063	0.000	0.000	0.000	0.000
97	A	135	ASP	-1	-0.858	-0.939	40.000	-0.079	-0.079	0.000	0.000	0.000	0.000
98	A	136	ASP	-1	-0.944	-0.959	34.739	-0.104	-0.104	0.000	0.000	0.000	0.000
99	A	137	GLY	0	0.059	0.028	32.993	0.002	0.002	0.000	0.000	0.000	0.000
100	A	138	PHE	0	-0.002	-0.011	26.966	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	139	THR	0	-0.054	-0.023	30.356	0.006	0.006	0.000	0.000	0.000	0.000
102	A	140	ARG	1	0.799	0.861	23.459	0.265	0.265	0.000	0.000	0.000	0.000
103	A	141	LEU	0	0.027	0.020	22.006	0.004	0.004	0.000	0.000	0.000	0.000
104	A	142	ASP	-1	-0.769	-0.856	20.010	-0.314	-0.314	0.000	0.000	0.000	0.000
105	A	143	LEU	0	-0.011	0.009	16.073	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	144	ALA	0	0.001	-0.020	14.194	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	145	PHE	0	0.033	0.019	9.730	0.038	0.038	0.000	0.000	0.000	0.000
108	A	146	ASP	-1	-0.803	-0.881	8.840	-0.932	-0.932	0.000	0.000	0.000	0.000
109	A	147	PHE	0	0.040	0.005	4.549	-0.478	-0.341	-0.001	-0.019	-0.117	0.000
110	A	148	GLU	-1	-0.850	-0.909	3.068	-1.673	-1.013	0.089	-0.141	-0.609	0.000
111	A	149	ASP	-1	-0.825	-0.881	3.859	-1.790	-1.394	0.002	-0.054	-0.344	0.000
112	A	150	ASP	-1	-0.819	-0.905	5.201	-0.417	-0.396	-0.001	-0.001	-0.019	0.000
113	A	151	LEU	0	-0.012	-0.022	7.439	0.052	0.052	0.000	0.000	0.000	0.000
114	A	152	SER	0	-0.100	-0.058	10.398	0.137	0.137	0.000	0.000	0.000	0.000
115	A	153	ASP	-1	-0.875	-0.928	10.159	-0.412	-0.412	0.000	0.000	0.000	0.000
116	A	154	TYR	0	-0.029	-0.036	5.669	0.253	0.253	0.000	0.000	0.000	0.000
117	A	155	TYR	0	-0.055	-0.034	12.475	0.037	0.037	0.000	0.000	0.000	0.000
118	A	156	ALA	0	0.022	0.019	15.008	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	157	MET	0	-0.042	-0.039	16.215	0.061	0.061	0.000	0.000	0.000	0.000
120	A	158	THR	0	0.028	0.026	18.281	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	159	ASP	-1	-0.853	-0.924	20.909	-0.115	-0.115	0.000	0.000	0.000	0.000
122	A	160	LYS	1	0.944	0.975	23.107	0.175	0.175	0.000	0.000	0.000	0.000
123	A	161	ALA	0	-0.041	-0.023	25.487	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	162	VAL	0	0.007	0.003	24.775	0.006	0.006	0.000	0.000	0.000	0.000
125	A	163	LYS	1	0.969	0.982	27.455	0.134	0.134	0.000	0.000	0.000	0.000
126	A	164	LYS	1	0.884	0.936	23.394	0.174	0.174	0.000	0.000	0.000	0.000
127	A	165	THR	0	-0.019	-0.004	24.256	0.024	0.024	0.000	0.000	0.000	0.000
128	A	166	ILE	0	-0.020	-0.009	21.616	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	167	PHE	0	-0.016	0.007	22.379	0.025	0.025	0.000	0.000	0.000	0.000
130	A	168	TYR	0	0.018	-0.004	22.211	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	169	GLY	0	0.092	0.066	23.047	0.006	0.006	0.000	0.000	0.000	0.000
132	A	170	ARG	1	0.917	0.932	24.064	0.170	0.170	0.000	0.000	0.000	0.000
133	A	171	ASN	0	-0.040	-0.035	21.036	0.028	0.028	0.000	0.000	0.000	0.000
134	A	172	GLY	0	0.043	0.046	25.193	0.010	0.010	0.000	0.000	0.000	0.000
135	A	173	LYS	1	0.952	0.982	19.436	0.182	0.182	0.000	0.000	0.000	0.000
136	A	174	PRO	0	-0.014	-0.007	18.641	0.006	0.006	0.000	0.000	0.000	0.000
137	A	175	GLU	-1	-0.892	-0.944	17.993	-0.304	-0.304	0.000	0.000	0.000	0.000
138	A	176	THR	0	0.017	0.001	17.057	-0.059	-0.059	0.000	0.000	0.000	0.000
139	A	177	LYS	1	0.831	0.927	18.039	0.333	0.333	0.000	0.000	0.000	0.000
140	A	178	TYR	0	0.006	-0.001	19.085	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	179	PHE	0	-0.017	-0.019	17.847	0.041	0.041	0.000	0.000	0.000	0.000
142	A	180	GLY	0	0.007	0.001	22.512	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	181	VAL	0	-0.012	-0.025	25.744	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	182	ARG	1	0.891	0.952	22.459	0.286	0.286	0.000	0.000	0.000	0.000
145	A	183	ASP	-1	-0.938	-0.948	27.535	-0.160	-0.160	0.000	0.000	0.000	0.000
146	A	184	SER	0	-0.048	-0.050	27.801	0.008	0.008	0.000	0.000	0.000	0.000
147	A	185	ASP	-1	-0.798	-0.882	28.040	-0.160	-0.160	0.000	0.000	0.000	0.000
148	A	186	ARG	1	0.811	0.896	20.947	0.251	0.251	0.000	0.000	0.000	0.000
149	A	187	PHE	0	-0.069	-0.017	22.591	0.008	0.008	0.000	0.000	0.000	0.000
150	A	188	ILE	0	0.032	0.020	17.164	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	189	ARG	1	0.826	0.916	17.772	0.451	0.451	0.000	0.000	0.000	0.000
152	A	190	ILE	0	0.027	0.011	12.804	-0.034	-0.034	0.000	0.000	0.000	0.000
153	A	191	TYR	0	-0.072	-0.066	14.082	0.073	0.073	0.000	0.000	0.000	0.000
154	A	192	ASN	0	0.074	0.046	13.101	-0.108	-0.108	0.000	0.000	0.000	0.000
155	A	193	LYS	1	0.897	0.939	12.066	0.638	0.638	0.000	0.000	0.000	0.000
156	A	194	LYS	1	0.842	0.929	11.741	0.635	0.635	0.000	0.000	0.000	0.000
157	A	195	GLN	0	-0.024	-0.028	13.993	0.070	0.070	0.000	0.000	0.000	0.000
158	A	196	GLU	-1	-0.792	-0.888	16.771	-0.400	-0.400	0.000	0.000	0.000	0.000
159	A	197	ARG	1	0.802	0.881	14.449	0.494	0.494	0.000	0.000	0.000	0.000
160	A	198	LYS	1	0.849	0.920	17.953	0.325	0.325	0.000	0.000	0.000	0.000
161	A	199	ASP	-1	-0.972	-0.988	19.611	-0.233	-0.233	0.000	0.000	0.000	0.000
162	A	200	ASN	0	-0.102	-0.047	21.382	0.046	0.046	0.000	0.000	0.000	0.000
163	A	201	ALA	0	-0.051	-0.016	23.003	0.014	0.014	0.000	0.000	0.000	0.000
164	A	202	ASP	-1	-0.852	-0.914	19.133	-0.350	-0.350	0.000	0.000	0.000	0.000
165	A	203	VAL	0	-0.030	-0.013	18.631	0.006	0.006	0.000	0.000	0.000	0.000
166	A	204	GLU	-1	-0.895	-0.932	17.107	-0.323	-0.323	0.000	0.000	0.000	0.000
167	A	205	VAL	0	-0.003	-0.010	10.988	0.000	0.000	0.000	0.000	0.000	0.000
168	A	206	MET	0	-0.014	-0.009	10.902	0.027	0.027	0.000	0.000	0.000	0.000
169	A	207	SER	0	0.005	-0.017	6.149	0.099	0.099	0.000	0.000	0.000	0.000
170	A	208	GLU	-1	-0.883	-0.939	8.498	-0.303	-0.303	0.000	0.000	0.000	0.000
171	A	209	HIS	0	-0.037	-0.025	7.447	0.083	0.083	0.000	0.000	0.000	0.000
172	A	210	LEU	0	0.038	0.014	7.521	-0.144	-0.144	0.000	0.000	0.000	0.000
173	A	211	TRP	0	-0.081	-0.016	8.216	0.305	0.305	0.000	0.000	0.000	0.000
174	A	212	ARG	1	0.741	0.838	9.019	0.529	0.529	0.000	0.000	0.000	0.000
175	A	213	VAL	0	-0.007	-0.017	10.799	0.111	0.111	0.000	0.000	0.000	0.000
176	A	214	GLU	-1	-0.752	-0.830	13.162	-0.495	-0.495	0.000	0.000	0.000	0.000
177	A	215	ILE	0	-0.012	-0.019	15.773	0.045	0.045	0.000	0.000	0.000	0.000
178	A	216	GLU	-1	-0.808	-0.892	18.769	-0.271	-0.271	0.000	0.000	0.000	0.000
179	A	217	LEU	0	-0.006	-0.007	21.426	0.021	0.021	0.000	0.000	0.000	0.000
180	A	218	LYS	1	0.840	0.897	24.457	0.241	0.241	0.000	0.000	0.000	0.000
181	A	219	ARG	1	0.753	0.837	28.149	0.133	0.133	0.000	0.000	0.000	0.000
182	A	220	ASP	-1	-0.757	-0.869	30.650	-0.129	-0.129	0.000	0.000	0.000	0.000
183	A	221	MET	0	-0.031	-0.018	24.184	0.005	0.005	0.000	0.000	0.000	0.000
184	A	222	VAL	0	-0.057	-0.002	25.618	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	223	ASP	-1	-0.862	-0.935	25.531	-0.144	-0.144	0.000	0.000	0.000	0.000
186	A	224	TYR	0	-0.060	-0.035	24.880	0.011	0.011	0.000	0.000	0.000	0.000
187	A	225	TRP	0	-0.013	-0.016	18.139	-0.035	-0.035	0.000	0.000	0.000	0.000
188	A	226	ASN	0	-0.022	-0.010	19.728	-0.038	-0.038	0.000	0.000	0.000	0.000
189	A	227	ASP	-1	-0.952	-0.981	19.174	-0.158	-0.158	0.000	0.000	0.000	0.000
190	A	228	CYS	0	-0.019	0.029	19.474	0.005	0.005	0.000	0.000	0.000	0.000
191	A	229	PHE	0	-0.017	-0.021	13.443	0.003	0.003	0.000	0.000	0.000	0.000
192	A	230	ASN	0	0.085	0.039	16.965	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	231	ASP	-1	-0.887	-0.946	18.920	-0.218	-0.218	0.000	0.000	0.000	0.000
194	A	232	LEU	0	-0.003	0.009	14.854	0.023	0.023	0.000	0.000	0.000	0.000
195	A	233	HIS	1	0.818	0.918	14.505	0.206	0.206	0.000	0.000	0.000	0.000
196	A	234	ILE	0	-0.011	-0.006	10.840	0.025	0.025	0.000	0.000	0.000	0.000
197	A	235	LEU	0	-0.009	0.014	11.172	-0.030	-0.030	0.000	0.000	0.000	0.000
198	A	236	LYS	1	0.907	0.944	7.804	0.365	0.365	0.000	0.000	0.000	0.000
199	A	237	PRO	0	-0.028	-0.006	12.938	0.075	0.075	0.000	0.000	0.000	0.000
200	A	238	ASP	-1	-0.759	-0.867	16.478	0.098	0.098	0.000	0.000	0.000	0.000
201	A	239	TRP	0	0.030	-0.002	18.567	0.011	0.011	0.000	0.000	0.000	0.000
202	A	240	SER	0	-0.055	-0.052	20.891	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	241	SER	0	-0.020	-0.009	20.185	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	242	LEU	0	-0.043	-0.013	23.110	0.001	0.001	0.000	0.000	0.000	0.000
205	A	243	GLU	-1	-0.896	-0.944	25.693	0.067	0.067	0.000	0.000	0.000	0.000
206	A	244	LYS	1	0.891	0.955	28.923	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	245	VAL	0	0.117	0.042	29.299	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	246	LYS	1	0.924	0.946	30.492	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	247	ASP	-1	-0.811	-0.904	28.068	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	248	GLN	0	0.026	0.019	25.829	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	249	ALA	0	-0.030	-0.008	26.162	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	250	MET	0	-0.015	-0.008	27.596	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	251	ILE	0	0.044	0.007	22.008	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	252	TYR	0	0.023	0.033	22.947	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	253	MET	0	0.014	0.000	24.305	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	254	LEU	0	-0.041	-0.016	24.576	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	255	ILE	0	-0.059	-0.036	19.025	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	256	HIS	0	-0.065	-0.027	21.127	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	257	GLU	-1	-0.863	-0.903	23.609	-0.121	-0.121	0.000	0.000	0.000	0.000
220	A	258	GLU	-1	-0.696	-0.804	22.649	-0.207	-0.207	0.000	0.000	0.000	0.000
221	A	259	SER	0	-0.027	-0.044	25.865	0.011	0.011	0.000	0.000	0.000	0.000
222	A	260	THR	0	-0.046	-0.052	27.732	0.011	0.011	0.000	0.000	0.000	0.000
223	A	261	TRP	0	0.056	0.031	22.948	0.017	0.017	0.000	0.000	0.000	0.000
224	A	262	GLY	0	-0.086	-0.045	29.032	0.007	0.007	0.000	0.000	0.000	0.000
225	A	263	LYS	1	0.865	0.942	32.234	0.090	0.090	0.000	0.000	0.000	0.000
226	A	264	LEU	0	-0.031	0.008	29.205	0.008	0.008	0.000	0.000	0.000	0.000
227	A	265	GLU	-1	-0.853	-0.939	33.278	-0.052	-0.052	0.000	0.000	0.000	0.000
228	A	266	ARG	1	0.962	0.960	32.507	0.060	0.060	0.000	0.000	0.000	0.000
229	A	267	ARG	1	0.974	0.976	31.739	0.023	0.023	0.000	0.000	0.000	0.000
230	A	268	THR	0	0.014	0.009	31.261	0.004	0.004	0.000	0.000	0.000	0.000
231	A	269	LYS	1	0.918	0.966	28.129	0.087	0.087	0.000	0.000	0.000	0.000
232	A	270	ASN	0	0.038	0.017	26.925	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	271	LYS	1	0.902	0.972	26.547	0.009	0.009	0.000	0.000	0.000	0.000
234	A	272	TYR	0	0.009	-0.009	25.714	0.008	0.008	0.000	0.000	0.000	0.000
235	A	273	ARG	1	0.845	0.940	22.718	0.108	0.108	0.000	0.000	0.000	0.000
236	A	274	GLU	-1	-0.939	-0.968	21.807	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	275	MET	0	-0.075	-0.031	22.011	0.010	0.010	0.000	0.000	0.000	0.000
238	A	276	LEU	0	0.030	-0.002	19.294	0.011	0.011	0.000	0.000	0.000	0.000
239	A	277	LYS	1	0.891	0.928	17.266	0.108	0.108	0.000	0.000	0.000	0.000
240	A	278	SER	0	-0.062	-0.030	17.451	0.025	0.025	0.000	0.000	0.000	0.000
241	A	279	ILE	0	-0.032	-0.004	18.811	0.019	0.019	0.000	0.000	0.000	0.000
242	A	280	SER	0	-0.036	-0.016	13.706	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	281	GLU	-1	-0.939	-0.954	12.113	0.606	0.606	0.000	0.000	0.000	0.000
244	A	282	ILE	0	-0.006	0.003	7.331	0.044	0.044	0.000	0.000	0.000	0.000
245	A	283	ASP	-1	-0.734	-0.893	9.720	-0.425	-0.425	0.000	0.000	0.000	0.000
246	A	284	LEU	0	0.021	0.016	5.314	0.058	0.058	0.000	0.000	0.000	0.000
247	A	285	THR	0	-0.024	-0.041	8.386	-0.144	-0.144	0.000	0.000	0.000	0.000
248	A	286	ASP	-1	-0.889	-0.954	10.354	-0.097	-0.097	0.000	0.000	0.000	0.000
249	A	287	LEU	0	0.003	0.005	3.583	-0.213	0.071	0.004	-0.078	-0.210	0.000
250	A	288	MET	0	-0.046	0.007	7.727	-0.051	-0.051	0.000	0.000	0.000	0.000
251	A	289	LYS	1	0.879	0.933	10.080	0.292	0.292	0.000	0.000	0.000	0.000
252	A	290	LEU	0	-0.010	0.018	8.327	0.079	0.079	0.000	0.000	0.000	0.000
253	A	291	THR	0	0.065	0.023	7.468	0.080	0.080	0.000	0.000	0.000	0.000
254	A	292	LEU	0	-0.035	-0.011	10.454	0.084	0.084	0.000	0.000	0.000	0.000
255	A	293	LYS	1	0.803	0.878	13.944	0.219	0.219	0.000	0.000	0.000	0.000
256	A	294	GLU	-1	-0.904	-0.938	9.768	0.017	0.017	0.000	0.000	0.000	0.000
257	A	295	ASN	0	-0.030	-0.016	11.378	0.060	0.060	0.000	0.000	0.000	0.000
258	A	296	GLU	-1	-0.851	-0.900	15.373	-0.144	-0.144	0.000	0.000	0.000	0.000
259	A	297	LYS	1	0.970	0.966	18.428	0.046	0.046	0.000	0.000	0.000	0.000
260	A	298	GLN	0	0.033	0.013	16.569	0.026	0.026	0.000	0.000	0.000	0.000
261	A	299	LEU	0	0.024	0.030	15.187	0.012	0.012	0.000	0.000	0.000	0.000
262	A	300	GLN	0	0.023	-0.017	19.526	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	301	LYS	1	0.770	0.867	22.628	0.102	0.102	0.000	0.000	0.000	0.000
264	A	302	GLN	0	0.000	-0.008	19.199	0.002	0.002	0.000	0.000	0.000	0.000
265	A	303	ILE	0	0.016	0.019	22.628	0.001	0.001	0.000	0.000	0.000	0.000
266	A	304	GLU	-1	-0.771	-0.862	25.233	-0.090	-0.090	0.000	0.000	0.000	0.000
267	A	305	PHE	0	-0.101	-0.056	26.603	0.014	0.014	0.000	0.000	0.000	0.000
268	A	306	TRP	0	-0.010	-0.030	25.317	0.011	0.011	0.000	0.000	0.000	0.000
269	A	307	GLN	0	0.019	0.021	29.979	0.002	0.002	0.000	0.000	0.000	0.000
270	A	308	ARG	1	0.918	0.982	30.965	0.098	0.098	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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