FMO DATABASE

FMODB ID: 98JR2

Calculation Name: 4CFI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CFI

Chain ID: A

ChEMBL ID:

UniProt ID: P70944

Base Structure: X-ray

Registration Date: 2023-09-24

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	258
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2575355.526524
FMO2-HF: Nuclear repulsion	2484223.219701
FMO2-HF: Total energy	-91132.306822
FMO2-MP2: Total energy	-91398.779894

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:69:ASP)

Summations of interaction energy for fragment #1(A:69:ASP)

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.
-45.48	-36.823	2.053	-4.34	-6.368	0.037

Interaction energy analysis for fragmet #1(A:69:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.899 / q_NPA : -0.962

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	71	VAL	0	0.028	0.008	3.819	-7.415	-5.612	-0.006	-0.771	-1.025	0.002
4	A	72	SER	0	0.013	0.007	3.639	-8.838	-8.048	0.025	-0.315	-0.500	0.002
5	A	73	ILE	0	0.009	0.013	2.753	-9.829	-7.878	0.974	-1.111	-1.814	0.011
6	A	74	LEU	0	0.010	0.000	5.785	-5.628	-5.628	0.000	0.000	0.000	0.000
7	A	75	GLN	0	0.011	0.017	8.101	-3.267	-3.267	0.000	0.000	0.000	0.000
8	A	76	THR	0	-0.020	-0.023	7.770	-3.269	-3.269	0.000	0.000	0.000	0.000
9	A	77	ALA	0	0.021	0.003	10.030	-2.440	-2.440	0.000	0.000	0.000	0.000
10	A	78	SER	0	0.001	-0.007	12.049	-2.295	-2.295	0.000	0.000	0.000	0.000
11	A	79	SER	0	-0.027	-0.012	13.265	-2.221	-2.221	0.000	0.000	0.000	0.000
12	A	80	GLY	0	0.049	0.022	14.482	-1.369	-1.369	0.000	0.000	0.000	0.000
13	A	81	LEU	0	0.004	-0.007	16.178	-1.374	-1.374	0.000	0.000	0.000	0.000
14	A	82	THR	0	0.007	0.009	17.876	-1.362	-1.362	0.000	0.000	0.000	0.000
15	A	83	SER	0	-0.036	-0.018	18.881	-1.052	-1.052	0.000	0.000	0.000	0.000
16	A	84	LEU	0	0.009	0.011	20.497	-0.746	-0.746	0.000	0.000	0.000	0.000
17	A	85	THR	0	-0.002	-0.005	22.182	-0.796	-0.796	0.000	0.000	0.000	0.000
18	A	86	ASN	0	-0.048	-0.024	23.199	-1.044	-1.044	0.000	0.000	0.000	0.000
19	A	87	SER	0	0.016	0.001	25.348	-0.373	-0.373	0.000	0.000	0.000	0.000
20	A	88	LEU	0	-0.014	-0.008	25.203	-0.503	-0.503	0.000	0.000	0.000	0.000
21	A	89	GLN	0	0.005	-0.006	27.819	-0.495	-0.495	0.000	0.000	0.000	0.000
22	A	90	ARG	1	0.938	0.982	29.803	-9.880	-9.880	0.000	0.000	0.000	0.000
23	A	91	ILE	0	0.036	0.012	30.242	-0.354	-0.354	0.000	0.000	0.000	0.000
24	A	92	ARG	1	0.889	0.940	31.436	-10.100	-10.100	0.000	0.000	0.000	0.000
25	A	93	GLN	0	-0.024	-0.019	33.056	-0.517	-0.517	0.000	0.000	0.000	0.000
26	A	94	LEU	0	-0.019	-0.003	34.631	-0.249	-0.249	0.000	0.000	0.000	0.000
27	A	95	ALA	0	0.048	0.018	37.171	-0.249	-0.249	0.000	0.000	0.000	0.000
28	A	96	VAL	0	-0.003	-0.016	38.626	-0.229	-0.229	0.000	0.000	0.000	0.000
29	A	97	GLN	0	-0.045	-0.022	40.438	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	98	ALA	0	-0.036	-0.023	41.758	-0.204	-0.204	0.000	0.000	0.000	0.000
31	A	99	SER	0	-0.017	-0.001	43.207	-0.131	-0.131	0.000	0.000	0.000	0.000
32	A	100	ASN	0	0.005	0.008	44.208	-0.117	-0.117	0.000	0.000	0.000	0.000
33	A	101	GLY	0	-0.001	0.001	47.160	-0.153	-0.153	0.000	0.000	0.000	0.000
34	A	102	PRO	0	-0.046	-0.012	49.459	0.094	0.094	0.000	0.000	0.000	0.000
35	A	103	LEU	0	0.035	0.025	45.529	0.000	0.000	0.000	0.000	0.000	0.000
36	A	104	SER	0	0.009	0.014	50.123	-0.060	-0.060	0.000	0.000	0.000	0.000
37	A	105	ALA	0	0.051	0.007	49.354	0.130	0.130	0.000	0.000	0.000	0.000
38	A	106	SER	0	-0.004	-0.006	48.150	0.093	0.093	0.000	0.000	0.000	0.000
39	A	107	ASP	-1	-0.877	-0.943	46.477	6.792	6.792	0.000	0.000	0.000	0.000
40	A	108	ALA	0	-0.009	0.001	44.803	0.204	0.204	0.000	0.000	0.000	0.000
41	A	109	SER	0	-0.039	-0.018	43.534	0.262	0.262	0.000	0.000	0.000	0.000
42	A	110	ALA	0	0.021	0.011	42.229	0.208	0.208	0.000	0.000	0.000	0.000
43	A	111	LEU	0	0.017	0.004	40.402	0.250	0.250	0.000	0.000	0.000	0.000
44	A	112	GLN	0	0.060	0.033	37.383	0.259	0.259	0.000	0.000	0.000	0.000
45	A	113	GLN	0	-0.005	0.004	37.745	0.148	0.148	0.000	0.000	0.000	0.000
46	A	114	GLU	-1	-0.943	-0.981	35.889	9.021	9.021	0.000	0.000	0.000	0.000
47	A	115	VAL	0	-0.006	-0.005	34.107	0.410	0.410	0.000	0.000	0.000	0.000
48	A	116	ALA	0	0.021	0.011	33.017	0.375	0.375	0.000	0.000	0.000	0.000
49	A	117	GLN	0	-0.014	-0.010	32.144	0.311	0.311	0.000	0.000	0.000	0.000
50	A	118	GLN	0	-0.001	0.001	29.079	0.796	0.796	0.000	0.000	0.000	0.000
51	A	119	ILE	0	0.010	0.013	28.202	0.574	0.574	0.000	0.000	0.000	0.000
52	A	120	SER	0	-0.045	-0.024	27.893	0.438	0.438	0.000	0.000	0.000	0.000
53	A	121	GLU	-1	-0.787	-0.865	23.720	13.546	13.546	0.000	0.000	0.000	0.000
54	A	122	VAL	0	-0.018	-0.010	23.833	0.710	0.710	0.000	0.000	0.000	0.000
55	A	123	ASN	0	0.029	-0.002	22.990	1.033	1.033	0.000	0.000	0.000	0.000
56	A	124	ARG	1	0.814	0.902	19.649	-13.800	-13.800	0.000	0.000	0.000	0.000
57	A	125	ILE	0	-0.002	-0.001	18.395	0.895	0.895	0.000	0.000	0.000	0.000
58	A	126	ALA	0	-0.012	0.007	18.209	1.167	1.167	0.000	0.000	0.000	0.000
59	A	127	SER	0	-0.054	-0.029	18.129	0.733	0.733	0.000	0.000	0.000	0.000
60	A	128	GLN	0	0.012	0.012	17.615	0.826	0.826	0.000	0.000	0.000	0.000
61	A	129	THR	0	-0.037	-0.018	12.933	0.781	0.781	0.000	0.000	0.000	0.000
62	A	130	ASN	0	-0.045	-0.032	11.615	2.294	2.294	0.000	0.000	0.000	0.000
63	A	131	TYR	0	0.057	0.026	3.083	-2.242	-1.397	0.034	-0.258	-0.621	0.000
64	A	132	ASN	0	-0.024	-0.015	5.691	-1.757	-1.757	0.000	0.000	0.000	0.000
65	A	133	GLY	0	0.004	0.002	9.170	-0.562	-0.562	0.000	0.000	0.000	0.000
66	A	134	LYS	1	0.889	0.948	8.867	-30.605	-30.605	0.000	0.000	0.000	0.000
67	A	135	ASN	0	0.004	-0.010	10.546	2.139	2.139	0.000	0.000	0.000	0.000
68	A	136	ILE	0	-0.024	-0.014	8.555	1.213	1.213	0.000	0.000	0.000	0.000
69	A	137	LEU	0	-0.010	0.002	11.916	-0.408	-0.408	0.000	0.000	0.000	0.000
70	A	138	ASP	-1	-0.784	-0.864	15.457	17.876	17.876	0.000	0.000	0.000	0.000
71	A	139	GLY	0	-0.009	-0.004	16.286	-1.028	-1.028	0.000	0.000	0.000	0.000
72	A	140	SER	0	-0.105	-0.077	15.002	0.735	0.735	0.000	0.000	0.000	0.000
73	A	141	ALA	0	0.005	0.002	10.107	0.540	0.540	0.000	0.000	0.000	0.000
74	A	142	GLY	0	0.005	0.015	11.403	1.471	1.471	0.000	0.000	0.000	0.000
75	A	143	THR	0	0.000	-0.010	12.205	-0.118	-0.118	0.000	0.000	0.000	0.000
76	A	144	LEU	0	-0.017	0.007	6.198	1.517	1.517	0.000	0.000	0.000	0.000
77	A	145	SER	0	0.012	-0.008	7.349	-4.315	-4.315	0.000	0.000	0.000	0.000
78	A	146	PHE	0	0.006	0.014	2.704	-3.129	0.139	1.026	-1.885	-2.408	0.022
79	A	147	GLN	0	-0.019	-0.009	6.160	-4.957	-4.957	0.000	0.000	0.000	0.000
80	A	148	VAL	0	-0.029	-0.008	7.227	2.106	2.106	0.000	0.000	0.000	0.000
81	A	149	GLY	0	0.028	0.007	9.614	-2.464	-2.464	0.000	0.000	0.000	0.000
82	A	150	ALA	0	0.004	-0.003	12.022	1.353	1.353	0.000	0.000	0.000	0.000
83	A	151	ASN	0	-0.001	0.015	14.773	-0.821	-0.821	0.000	0.000	0.000	0.000
84	A	152	VAL	0	0.046	0.024	15.116	1.436	1.436	0.000	0.000	0.000	0.000
85	A	153	GLY	0	0.025	0.002	14.656	-0.865	-0.865	0.000	0.000	0.000	0.000
86	A	154	GLN	0	-0.052	-0.020	13.438	-0.280	-0.280	0.000	0.000	0.000	0.000
87	A	155	THR	0	-0.030	-0.015	10.166	1.667	1.667	0.000	0.000	0.000	0.000
88	A	156	VAL	0	-0.020	-0.005	9.040	-2.692	-2.692	0.000	0.000	0.000	0.000
89	A	157	SER	0	0.000	-0.007	9.196	2.875	2.875	0.000	0.000	0.000	0.000
90	A	158	VAL	0	-0.021	-0.024	9.201	-1.619	-1.619	0.000	0.000	0.000	0.000
91	A	159	ASP	-1	-0.864	-0.905	11.589	20.208	20.208	0.000	0.000	0.000	0.000
92	A	160	LEU	0	-0.019	-0.011	9.828	-0.535	-0.535	0.000	0.000	0.000	0.000
93	A	161	THR	0	-0.033	-0.039	13.895	-0.615	-0.615	0.000	0.000	0.000	0.000
94	A	162	GLN	0	-0.053	-0.019	16.829	-1.074	-1.074	0.000	0.000	0.000	0.000
95	A	163	SER	0	-0.034	-0.014	18.188	0.368	0.368	0.000	0.000	0.000	0.000
96	A	164	MET	0	0.011	0.002	18.598	-0.900	-0.900	0.000	0.000	0.000	0.000
97	A	165	SER	0	0.002	0.000	20.972	-0.678	-0.678	0.000	0.000	0.000	0.000
98	A	166	ALA	0	0.079	0.033	23.302	-0.240	-0.240	0.000	0.000	0.000	0.000
99	A	167	ALA	0	-0.028	-0.015	26.857	-0.362	-0.362	0.000	0.000	0.000	0.000
100	A	168	LYS	1	0.866	0.929	23.996	-12.872	-12.872	0.000	0.000	0.000	0.000
101	A	169	ILE	0	0.047	0.040	23.541	0.211	0.211	0.000	0.000	0.000	0.000
102	A	170	GLY	0	0.054	0.033	26.634	-0.342	-0.342	0.000	0.000	0.000	0.000
103	A	171	GLY	0	-0.059	-0.011	29.942	0.112	0.112	0.000	0.000	0.000	0.000
104	A	172	GLY	0	-0.016	-0.011	32.689	0.090	0.090	0.000	0.000	0.000	0.000
105	A	173	MET	0	-0.023	0.012	33.502	-0.331	-0.331	0.000	0.000	0.000	0.000
106	A	174	VAL	0	0.035	0.031	35.220	0.241	0.241	0.000	0.000	0.000	0.000
107	A	175	GLN	0	0.027	0.021	34.901	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	176	THR	0	0.005	-0.008	36.701	-0.274	-0.274	0.000	0.000	0.000	0.000
109	A	177	GLY	0	-0.002	0.004	39.543	0.118	0.118	0.000	0.000	0.000	0.000
110	A	178	GLN	0	0.000	0.011	39.215	-0.124	-0.124	0.000	0.000	0.000	0.000
111	A	179	THR	0	0.002	-0.005	42.489	-0.132	-0.132	0.000	0.000	0.000	0.000
112	A	180	LEU	0	-0.026	-0.012	42.348	0.076	0.076	0.000	0.000	0.000	0.000
113	A	181	GLY	0	0.021	-0.005	45.787	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	182	THR	0	-0.021	-0.017	49.376	0.048	0.048	0.000	0.000	0.000	0.000
115	A	183	ILE	0	-0.022	-0.006	52.946	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	184	LYS	1	0.879	0.940	55.798	-5.175	-5.175	0.000	0.000	0.000	0.000
117	A	185	VAL	0	-0.056	-0.036	58.806	0.004	0.004	0.000	0.000	0.000	0.000
118	A	186	ALA	0	0.026	0.013	61.597	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	187	ILE	0	-0.026	0.012	60.695	-0.037	-0.037	0.000	0.000	0.000	0.000
120	A	188	ASP	-1	-0.768	-0.890	65.125	4.884	4.884	0.000	0.000	0.000	0.000
121	A	189	SER	0	-0.016	-0.020	63.997	0.073	0.073	0.000	0.000	0.000	0.000
122	A	190	SER	0	-0.038	-0.028	63.411	0.083	0.083	0.000	0.000	0.000	0.000
123	A	191	GLY	0	-0.015	-0.014	62.537	0.051	0.051	0.000	0.000	0.000	0.000
124	A	192	ALA	0	-0.033	0.005	63.280	0.022	0.022	0.000	0.000	0.000	0.000
125	A	193	ALA	0	0.019	0.002	66.618	0.018	0.018	0.000	0.000	0.000	0.000
126	A	194	TRP	0	-0.017	0.001	67.687	-0.053	-0.053	0.000	0.000	0.000	0.000
127	A	195	SER	0	-0.003	-0.013	69.514	-0.053	-0.053	0.000	0.000	0.000	0.000
128	A	196	SER	0	-0.008	-0.015	73.234	0.019	0.019	0.000	0.000	0.000	0.000
129	A	197	GLY	0	-0.004	0.000	75.875	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	198	SER	0	-0.022	0.008	71.213	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	199	THR	0	-0.007	-0.007	72.491	-0.040	-0.040	0.000	0.000	0.000	0.000
132	A	200	GLY	0	-0.010	-0.001	70.167	0.064	0.064	0.000	0.000	0.000	0.000
133	A	201	GLN	0	-0.026	-0.017	63.104	-0.067	-0.067	0.000	0.000	0.000	0.000
134	A	202	GLU	-1	-0.890	-0.947	65.939	4.890	4.890	0.000	0.000	0.000	0.000
135	A	203	THR	0	-0.074	-0.036	60.055	0.076	0.076	0.000	0.000	0.000	0.000
136	A	204	THR	0	0.029	-0.002	62.127	0.014	0.014	0.000	0.000	0.000	0.000
137	A	205	GLN	0	-0.028	-0.028	57.136	0.098	0.098	0.000	0.000	0.000	0.000
138	A	206	ILE	0	-0.001	0.008	53.812	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	207	ASN	0	-0.021	0.014	50.958	0.066	0.066	0.000	0.000	0.000	0.000
140	A	208	VAL	0	0.015	0.004	47.761	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	209	VAL	0	0.004	0.008	45.074	0.111	0.111	0.000	0.000	0.000	0.000
142	A	210	SER	0	0.007	-0.011	40.574	-0.090	-0.090	0.000	0.000	0.000	0.000
143	A	211	ASP	-1	-0.725	-0.871	42.176	7.704	7.704	0.000	0.000	0.000	0.000
144	A	212	GLY	0	-0.039	-0.020	38.042	0.107	0.107	0.000	0.000	0.000	0.000
145	A	213	LYS	1	0.810	0.904	37.128	-8.209	-8.209	0.000	0.000	0.000	0.000
146	A	214	GLY	0	0.045	0.021	39.286	-0.042	-0.042	0.000	0.000	0.000	0.000
147	A	215	GLY	0	0.018	0.011	40.788	-0.149	-0.149	0.000	0.000	0.000	0.000
148	A	216	PHE	0	-0.031	-0.022	44.017	0.081	0.081	0.000	0.000	0.000	0.000
149	A	217	THR	0	-0.041	-0.008	46.706	-0.102	-0.102	0.000	0.000	0.000	0.000
150	A	218	PHE	0	0.040	0.001	48.846	0.026	0.026	0.000	0.000	0.000	0.000
151	A	219	THR	0	0.003	0.012	51.331	-0.053	-0.053	0.000	0.000	0.000	0.000
152	A	220	ASP	-1	-0.755	-0.874	53.941	5.616	5.616	0.000	0.000	0.000	0.000
153	A	221	GLN	0	0.046	0.017	56.101	0.151	0.151	0.000	0.000	0.000	0.000
154	A	222	ASN	0	-0.055	-0.024	57.861	0.012	0.012	0.000	0.000	0.000	0.000
155	A	223	ASN	0	-0.061	-0.027	53.059	0.090	0.090	0.000	0.000	0.000	0.000
156	A	224	GLN	0	-0.044	-0.024	54.086	0.086	0.086	0.000	0.000	0.000	0.000
157	A	225	ALA	0	-0.002	0.002	53.585	0.015	0.015	0.000	0.000	0.000	0.000
158	A	226	LEU	0	0.020	0.015	55.033	-0.120	-0.120	0.000	0.000	0.000	0.000
159	A	227	SER	0	0.019	0.014	56.631	0.075	0.075	0.000	0.000	0.000	0.000
160	A	228	SER	0	0.043	0.002	56.517	0.007	0.007	0.000	0.000	0.000	0.000
161	A	229	THR	0	-0.015	-0.008	57.572	0.041	0.041	0.000	0.000	0.000	0.000
162	A	230	ALA	0	0.061	0.033	59.705	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	231	VAL	0	-0.024	-0.014	53.381	0.030	0.030	0.000	0.000	0.000	0.000
164	A	232	THR	0	-0.036	-0.016	56.526	0.060	0.060	0.000	0.000	0.000	0.000
165	A	233	ALA	0	-0.030	-0.010	57.605	0.002	0.002	0.000	0.000	0.000	0.000
166	A	234	VAL	0	-0.068	-0.012	57.174	-0.062	-0.062	0.000	0.000	0.000	0.000
167	A	235	PHE	0	0.009	-0.020	53.431	0.020	0.020	0.000	0.000	0.000	0.000
168	A	236	GLY	0	0.001	0.028	54.323	0.091	0.091	0.000	0.000	0.000	0.000
169	A	237	SER	0	0.013	-0.025	54.245	0.012	0.012	0.000	0.000	0.000	0.000
170	A	238	SER	0	-0.073	-0.027	49.179	0.057	0.057	0.000	0.000	0.000	0.000
171	A	239	THR	0	0.039	0.021	49.131	0.115	0.115	0.000	0.000	0.000	0.000
172	A	240	ALA	0	0.031	0.027	46.425	0.117	0.117	0.000	0.000	0.000	0.000
173	A	241	GLY	0	0.020	0.007	42.547	0.004	0.004	0.000	0.000	0.000	0.000
174	A	242	THR	0	-0.049	-0.036	41.675	0.060	0.060	0.000	0.000	0.000	0.000
175	A	243	GLY	0	0.037	0.039	37.986	0.141	0.141	0.000	0.000	0.000	0.000
176	A	244	THR	0	-0.052	-0.049	33.785	0.116	0.116	0.000	0.000	0.000	0.000
177	A	245	ALA	0	0.041	0.004	29.604	0.004	0.004	0.000	0.000	0.000	0.000
178	A	246	ALA	0	0.013	0.008	29.416	0.185	0.185	0.000	0.000	0.000	0.000
179	A	247	SER	0	-0.054	-0.027	30.400	0.018	0.018	0.000	0.000	0.000	0.000
180	A	248	PRO	0	0.000	0.010	32.269	-0.326	-0.326	0.000	0.000	0.000	0.000
181	A	249	SER	0	-0.037	-0.028	35.252	-0.072	-0.072	0.000	0.000	0.000	0.000
182	A	250	PHE	0	0.039	0.003	36.222	0.109	0.109	0.000	0.000	0.000	0.000
183	A	251	GLN	0	-0.045	-0.007	41.673	0.052	0.052	0.000	0.000	0.000	0.000
184	A	252	THR	0	-0.027	-0.016	45.219	0.081	0.081	0.000	0.000	0.000	0.000
185	A	253	LEU	0	-0.037	-0.010	47.875	-0.124	-0.124	0.000	0.000	0.000	0.000
186	A	254	ALA	0	0.026	0.003	50.135	-0.031	-0.031	0.000	0.000	0.000	0.000
187	A	255	LEU	0	0.016	0.011	53.762	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	256	SER	0	0.028	0.021	56.653	-0.066	-0.066	0.000	0.000	0.000	0.000
189	A	257	THR	0	0.042	-0.002	60.149	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	258	SER	0	-0.012	-0.020	63.024	-0.067	-0.067	0.000	0.000	0.000	0.000
191	A	259	ALA	0	0.035	0.028	60.429	-0.047	-0.047	0.000	0.000	0.000	0.000
192	A	260	THR	0	0.015	-0.010	60.685	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	261	SER	0	0.014	0.012	63.723	-0.030	-0.030	0.000	0.000	0.000	0.000
194	A	262	ALA	0	-0.014	0.003	67.014	-0.065	-0.065	0.000	0.000	0.000	0.000
195	A	263	LEU	0	-0.030	0.004	63.369	-0.047	-0.047	0.000	0.000	0.000	0.000
196	A	264	SER	0	0.017	0.010	66.637	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	265	ALA	0	0.076	0.022	65.978	0.070	0.070	0.000	0.000	0.000	0.000
198	A	266	THR	0	0.009	0.004	63.192	0.046	0.046	0.000	0.000	0.000	0.000
199	A	267	ASP	-1	-0.826	-0.916	62.298	5.227	5.227	0.000	0.000	0.000	0.000
200	A	268	GLN	0	-0.026	-0.009	61.232	0.127	0.127	0.000	0.000	0.000	0.000
201	A	269	ALA	0	-0.008	-0.002	60.311	0.105	0.105	0.000	0.000	0.000	0.000
202	A	270	ASN	0	-0.004	-0.015	57.992	0.145	0.145	0.000	0.000	0.000	0.000
203	A	271	ALA	0	0.010	0.014	56.461	0.137	0.137	0.000	0.000	0.000	0.000
204	A	272	THR	0	-0.019	-0.008	55.573	0.120	0.120	0.000	0.000	0.000	0.000
205	A	273	ALA	0	-0.004	-0.003	53.972	0.125	0.125	0.000	0.000	0.000	0.000
206	A	274	MET	0	-0.013	0.010	51.311	0.207	0.207	0.000	0.000	0.000	0.000
207	A	275	VAL	0	0.011	0.002	50.816	0.164	0.164	0.000	0.000	0.000	0.000
208	A	276	ALA	0	-0.018	-0.006	49.910	0.152	0.152	0.000	0.000	0.000	0.000
209	A	277	GLN	0	-0.017	-0.005	47.100	0.108	0.108	0.000	0.000	0.000	0.000
210	A	278	ILE	0	0.003	-0.003	46.184	0.206	0.206	0.000	0.000	0.000	0.000
211	A	279	ASN	0	0.003	-0.008	45.263	0.312	0.312	0.000	0.000	0.000	0.000
212	A	280	ALA	0	-0.011	0.008	43.742	0.176	0.176	0.000	0.000	0.000	0.000
213	A	281	VAL	0	-0.014	-0.024	41.476	0.244	0.244	0.000	0.000	0.000	0.000
214	A	282	ASN	0	-0.046	-0.020	40.503	0.329	0.329	0.000	0.000	0.000	0.000
215	A	283	LYS	1	0.873	0.950	35.891	-8.710	-8.710	0.000	0.000	0.000	0.000
216	A	284	PRO	0	-0.002	0.018	35.760	-0.045	-0.045	0.000	0.000	0.000	0.000
217	A	285	GLN	0	0.015	-0.005	35.663	0.301	0.301	0.000	0.000	0.000	0.000
218	A	286	THR	0	0.025	0.017	30.085	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	287	VAL	0	0.041	0.004	28.559	-0.248	-0.248	0.000	0.000	0.000	0.000
220	A	288	SER	0	-0.092	-0.058	29.801	-0.241	-0.241	0.000	0.000	0.000	0.000
221	A	289	ASN	0	-0.019	-0.008	31.339	-0.248	-0.248	0.000	0.000	0.000	0.000
222	A	290	LEU	0	-0.036	0.000	33.093	-0.285	-0.285	0.000	0.000	0.000	0.000
223	A	291	ASP	-1	-0.829	-0.901	36.138	7.856	7.856	0.000	0.000	0.000	0.000
224	A	292	ILE	0	-0.045	-0.031	38.108	-0.112	-0.112	0.000	0.000	0.000	0.000
225	A	293	SER	0	-0.054	-0.038	40.922	-0.220	-0.220	0.000	0.000	0.000	0.000
226	A	294	THR	0	-0.001	-0.001	44.068	-0.219	-0.219	0.000	0.000	0.000	0.000
227	A	295	GLN	0	0.039	-0.005	44.479	0.186	0.186	0.000	0.000	0.000	0.000
228	A	296	THR	0	-0.011	-0.011	44.297	0.068	0.068	0.000	0.000	0.000	0.000
229	A	297	GLY	0	0.031	0.028	41.725	0.152	0.152	0.000	0.000	0.000	0.000
230	A	298	ALA	0	0.028	0.008	40.210	0.266	0.266	0.000	0.000	0.000	0.000
231	A	299	TYR	0	0.040	0.013	39.945	0.131	0.131	0.000	0.000	0.000	0.000
232	A	300	GLN	0	-0.032	-0.018	38.856	0.136	0.136	0.000	0.000	0.000	0.000
233	A	301	ALA	0	0.019	0.006	36.123	0.285	0.285	0.000	0.000	0.000	0.000
234	A	302	MET	0	-0.046	0.000	35.206	0.289	0.289	0.000	0.000	0.000	0.000
235	A	303	VAL	0	0.041	0.038	35.376	0.234	0.234	0.000	0.000	0.000	0.000
236	A	304	SER	0	-0.038	-0.026	32.842	0.453	0.453	0.000	0.000	0.000	0.000
237	A	305	ILE	0	0.010	-0.007	30.366	0.478	0.478	0.000	0.000	0.000	0.000
238	A	306	ASP	-1	-0.850	-0.898	30.276	9.819	9.819	0.000	0.000	0.000	0.000
239	A	307	ASN	0	-0.077	-0.051	30.399	0.359	0.359	0.000	0.000	0.000	0.000
240	A	308	ALA	0	-0.016	-0.015	27.085	0.480	0.480	0.000	0.000	0.000	0.000
241	A	309	LEU	0	-0.009	-0.016	25.802	0.617	0.617	0.000	0.000	0.000	0.000
242	A	310	ALA	0	-0.002	0.016	25.607	0.465	0.465	0.000	0.000	0.000	0.000
243	A	311	THR	0	-0.030	-0.013	22.766	0.434	0.434	0.000	0.000	0.000	0.000
244	A	312	VAL	0	0.016	0.003	20.600	0.773	0.773	0.000	0.000	0.000	0.000
245	A	313	ASN	0	-0.008	-0.011	20.775	1.055	1.055	0.000	0.000	0.000	0.000
246	A	314	ASN	0	-0.052	-0.019	21.590	0.822	0.822	0.000	0.000	0.000	0.000
247	A	315	LEU	0	0.056	0.029	15.736	0.510	0.510	0.000	0.000	0.000	0.000
248	A	316	GLN	0	0.074	0.036	16.795	2.011	2.011	0.000	0.000	0.000	0.000
249	A	317	ALA	0	-0.014	0.008	16.995	0.755	0.755	0.000	0.000	0.000	0.000
250	A	318	THR	0	-0.083	-0.042	16.934	0.703	0.703	0.000	0.000	0.000	0.000
251	A	319	LEU	0	0.016	0.002	11.883	1.320	1.320	0.000	0.000	0.000	0.000
252	A	320	GLY	0	0.027	0.015	12.954	1.307	1.307	0.000	0.000	0.000	0.000
253	A	321	ALA	0	-0.028	-0.020	14.861	0.177	0.177	0.000	0.000	0.000	0.000
254	A	322	ALA	0	-0.011	-0.009	10.935	0.106	0.106	0.000	0.000	0.000	0.000
255	A	323	GLN	0	0.010	-0.002	9.993	1.213	1.213	0.000	0.000	0.000	0.000
256	A	324	ASN	0	-0.085	-0.041	11.176	0.100	0.100	0.000	0.000	0.000	0.000
257	A	325	ARG	1	0.965	0.989	12.473	-20.255	-20.255	0.000	0.000	0.000	0.000
258	A	326	PHE	0	-0.043	-0.005	5.066	0.836	0.836	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:69:ASP)