FMO DATABASE

FMODB ID: MNGLZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2575804.281402
FMO2-HF: Nuclear repulsion	2484670.565038
FMO2-HF: Total energy	-91133.716365
FMO2-MP2: Total energy	-91400.154538

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.
-44.751	-35.763	3.458	-4.833	-7.612	0.046

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 : -0.872 / q_NPA : -0.956

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	0.031	0.009	3.852	-10.860	-8.876	-0.008	-0.897	-1.080	0.004
4	A	72	SER	0	-0.022	-0.007	2.953	-6.895	-6.148	0.113	-0.272	-0.587	0.000
5	A	73	ILE	0	0.028	0.026	2.801	-9.259	-7.299	0.963	-1.107	-1.815	0.011
6	A	74	LEU	0	0.018	0.010	5.804	-5.358	-5.358	0.000	0.000	0.000	0.000
7	A	75	GLN	0	-0.010	0.002	7.605	-3.622	-3.622	0.000	0.000	0.000	0.000
8	A	76	THR	0	-0.034	-0.031	7.655	-3.256	-3.256	0.000	0.000	0.000	0.000
9	A	77	ALA	0	0.031	0.010	10.047	-2.310	-2.310	0.000	0.000	0.000	0.000
10	A	78	SER	0	0.016	-0.010	11.993	-2.289	-2.289	0.000	0.000	0.000	0.000
11	A	79	SER	0	0.004	0.001	12.988	-1.882	-1.882	0.000	0.000	0.000	0.000
12	A	80	GLY	0	0.010	0.011	14.502	-1.331	-1.331	0.000	0.000	0.000	0.000
13	A	81	LEU	0	0.009	-0.002	16.198	-1.329	-1.329	0.000	0.000	0.000	0.000
14	A	82	THR	0	-0.004	0.003	17.308	-1.256	-1.256	0.000	0.000	0.000	0.000
15	A	83	SER	0	-0.039	-0.016	18.598	-0.986	-0.986	0.000	0.000	0.000	0.000
16	A	84	LEU	0	0.018	0.016	20.517	-0.728	-0.728	0.000	0.000	0.000	0.000
17	A	85	THR	0	-0.009	-0.018	21.922	-0.742	-0.742	0.000	0.000	0.000	0.000
18	A	86	ASN	0	-0.055	-0.033	22.906	-0.990	-0.990	0.000	0.000	0.000	0.000
19	A	87	SER	0	0.031	0.013	25.365	-0.367	-0.367	0.000	0.000	0.000	0.000
20	A	88	LEU	0	-0.017	-0.009	25.269	-0.486	-0.486	0.000	0.000	0.000	0.000
21	A	89	GLN	0	0.005	-0.004	27.203	-0.589	-0.589	0.000	0.000	0.000	0.000
22	A	90	ARG	1	0.843	0.921	29.748	-9.650	-9.650	0.000	0.000	0.000	0.000
23	A	91	ILE	0	0.034	0.009	30.137	-0.347	-0.347	0.000	0.000	0.000	0.000
24	A	92	ARG	1	0.853	0.918	31.550	-10.049	-10.049	0.000	0.000	0.000	0.000
25	A	93	GLN	0	-0.031	-0.023	32.994	-0.496	-0.496	0.000	0.000	0.000	0.000
26	A	94	LEU	0	-0.023	-0.005	34.699	-0.260	-0.260	0.000	0.000	0.000	0.000
27	A	95	ALA	0	0.043	0.015	37.190	-0.249	-0.249	0.000	0.000	0.000	0.000
28	A	96	VAL	0	-0.003	-0.007	38.636	-0.222	-0.222	0.000	0.000	0.000	0.000
29	A	97	GLN	0	-0.041	-0.022	40.400	-0.073	-0.073	0.000	0.000	0.000	0.000
30	A	98	ALA	0	-0.033	-0.022	41.780	-0.201	-0.201	0.000	0.000	0.000	0.000
31	A	99	SER	0	-0.023	-0.001	43.397	-0.129	-0.129	0.000	0.000	0.000	0.000
32	A	100	ASN	0	-0.008	0.003	43.936	-0.103	-0.103	0.000	0.000	0.000	0.000
33	A	101	GLY	0	0.012	0.004	47.144	-0.148	-0.148	0.000	0.000	0.000	0.000
34	A	102	PRO	0	-0.043	-0.011	49.478	0.090	0.090	0.000	0.000	0.000	0.000
35	A	103	LEU	0	0.024	0.022	45.592	0.005	0.005	0.000	0.000	0.000	0.000
36	A	104	SER	0	-0.038	-0.051	50.141	-0.076	-0.076	0.000	0.000	0.000	0.000
37	A	105	ALA	0	0.046	0.004	49.372	0.134	0.134	0.000	0.000	0.000	0.000
38	A	106	SER	0	0.012	0.003	48.167	0.100	0.100	0.000	0.000	0.000	0.000
39	A	107	ASP	-1	-0.841	-0.885	46.537	6.668	6.668	0.000	0.000	0.000	0.000
40	A	108	ALA	0	-0.008	0.000	44.821	0.204	0.204	0.000	0.000	0.000	0.000
41	A	109	SER	0	0.010	0.001	43.551	0.173	0.173	0.000	0.000	0.000	0.000
42	A	110	ALA	0	-0.035	-0.012	42.245	0.210	0.210	0.000	0.000	0.000	0.000
43	A	111	LEU	0	0.015	0.004	40.410	0.243	0.243	0.000	0.000	0.000	0.000
44	A	112	GLN	0	0.052	0.030	37.718	0.303	0.303	0.000	0.000	0.000	0.000
45	A	113	GLN	0	-0.022	-0.006	37.762	0.136	0.136	0.000	0.000	0.000	0.000
46	A	114	GLU	-1	-0.834	-0.910	35.639	9.103	9.103	0.000	0.000	0.000	0.000
47	A	115	VAL	0	0.008	0.002	34.124	0.393	0.393	0.000	0.000	0.000	0.000
48	A	116	ALA	0	0.024	0.013	33.034	0.366	0.366	0.000	0.000	0.000	0.000
49	A	117	GLN	0	0.000	0.001	32.210	0.405	0.405	0.000	0.000	0.000	0.000
50	A	118	GLN	0	-0.006	-0.003	29.256	0.734	0.734	0.000	0.000	0.000	0.000
51	A	119	ILE	0	0.014	0.012	28.220	0.567	0.567	0.000	0.000	0.000	0.000
52	A	120	SER	0	-0.045	-0.030	27.915	0.412	0.412	0.000	0.000	0.000	0.000
53	A	121	GLU	-1	-0.762	-0.831	23.450	13.417	13.417	0.000	0.000	0.000	0.000
54	A	122	VAL	0	-0.020	-0.010	23.849	0.673	0.673	0.000	0.000	0.000	0.000
55	A	123	ASN	0	0.013	-0.009	23.037	0.939	0.939	0.000	0.000	0.000	0.000
56	A	124	ARG	1	0.810	0.888	19.843	-13.391	-13.391	0.000	0.000	0.000	0.000
57	A	125	ILE	0	0.001	0.000	18.450	0.858	0.858	0.000	0.000	0.000	0.000
58	A	126	ALA	0	-0.022	0.004	18.225	1.128	1.128	0.000	0.000	0.000	0.000
59	A	127	SER	0	-0.051	-0.034	18.240	0.684	0.684	0.000	0.000	0.000	0.000
60	A	128	GLN	0	0.000	0.007	17.805	0.478	0.478	0.000	0.000	0.000	0.000
61	A	129	THR	0	-0.034	-0.018	12.936	0.711	0.711	0.000	0.000	0.000	0.000
62	A	130	ASN	0	-0.042	-0.031	11.811	1.816	1.816	0.000	0.000	0.000	0.000
63	A	131	TYR	0	0.052	0.020	3.228	1.078	1.921	0.036	-0.262	-0.617	-0.001
64	A	132	ASN	0	-0.006	-0.004	5.622	-2.301	-2.301	0.000	0.000	0.000	0.000
65	A	133	GLY	0	0.015	0.005	9.191	-0.446	-0.446	0.000	0.000	0.000	0.000
66	A	134	LYS	1	0.854	0.932	8.932	-28.837	-28.837	0.000	0.000	0.000	0.000
67	A	135	ASN	0	-0.004	-0.015	10.733	2.055	2.055	0.000	0.000	0.000	0.000
68	A	136	ILE	0	-0.016	-0.013	8.628	1.277	1.277	0.000	0.000	0.000	0.000
69	A	137	LEU	0	-0.014	0.003	11.981	-0.262	-0.262	0.000	0.000	0.000	0.000
70	A	138	ASP	-1	-0.775	-0.860	15.494	17.828	17.828	0.000	0.000	0.000	0.000
71	A	139	GLY	0	-0.006	-0.003	16.296	-1.017	-1.017	0.000	0.000	0.000	0.000
72	A	140	SER	0	-0.105	-0.075	14.985	0.706	0.706	0.000	0.000	0.000	0.000
73	A	141	ALA	0	0.005	0.002	10.149	0.508	0.508	0.000	0.000	0.000	0.000
74	A	142	GLY	0	0.009	0.017	11.338	1.511	1.511	0.000	0.000	0.000	0.000
75	A	143	THR	0	-0.018	-0.018	12.077	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	144	LEU	0	-0.011	0.013	6.071	1.482	1.482	0.000	0.000	0.000	0.000
77	A	145	SER	0	0.031	0.001	7.244	-3.607	-3.607	0.000	0.000	0.000	0.000
78	A	146	PHE	0	0.003	0.014	2.453	-5.403	-1.978	2.355	-2.295	-3.485	0.032
79	A	147	GLN	0	-0.017	-0.013	5.633	-6.160	-6.131	-0.001	0.000	-0.028	0.000
80	A	148	VAL	0	-0.029	-0.010	7.299	2.781	2.781	0.000	0.000	0.000	0.000
81	A	149	GLY	0	0.027	0.008	9.685	-2.871	-2.871	0.000	0.000	0.000	0.000
82	A	150	ALA	0	0.002	0.001	12.048	1.444	1.444	0.000	0.000	0.000	0.000
83	A	151	ASN	0	-0.014	0.009	14.783	-1.048	-1.048	0.000	0.000	0.000	0.000
84	A	152	VAL	0	0.048	0.022	14.677	1.539	1.539	0.000	0.000	0.000	0.000
85	A	153	GLY	0	0.028	0.006	14.301	-0.950	-0.950	0.000	0.000	0.000	0.000
86	A	154	GLN	0	-0.048	-0.016	13.393	-0.373	-0.373	0.000	0.000	0.000	0.000
87	A	155	THR	0	0.019	0.004	9.400	1.667	1.667	0.000	0.000	0.000	0.000
88	A	156	VAL	0	-0.065	-0.025	8.855	-3.192	-3.192	0.000	0.000	0.000	0.000
89	A	157	SER	0	-0.010	-0.018	8.660	3.134	3.134	0.000	0.000	0.000	0.000
90	A	158	VAL	0	-0.022	-0.024	8.808	-1.692	-1.692	0.000	0.000	0.000	0.000
91	A	159	ASP	-1	-0.848	-0.900	11.198	20.490	20.490	0.000	0.000	0.000	0.000
92	A	160	LEU	0	-0.033	-0.013	9.550	-0.624	-0.624	0.000	0.000	0.000	0.000
93	A	161	THR	0	-0.021	-0.037	13.777	-0.723	-0.723	0.000	0.000	0.000	0.000
94	A	162	GLN	0	-0.075	-0.023	16.724	-1.129	-1.129	0.000	0.000	0.000	0.000
95	A	163	SER	0	-0.019	-0.008	18.138	0.369	0.369	0.000	0.000	0.000	0.000
96	A	164	MET	0	0.006	0.005	18.433	-0.825	-0.825	0.000	0.000	0.000	0.000
97	A	165	SER	0	0.013	-0.003	20.978	-0.691	-0.691	0.000	0.000	0.000	0.000
98	A	166	ALA	0	0.066	0.026	23.350	-0.230	-0.230	0.000	0.000	0.000	0.000
99	A	167	ALA	0	-0.038	-0.022	26.907	-0.349	-0.349	0.000	0.000	0.000	0.000
100	A	168	LYS	1	0.881	0.936	24.035	-12.608	-12.608	0.000	0.000	0.000	0.000
101	A	169	ILE	0	0.048	0.042	23.477	0.221	0.221	0.000	0.000	0.000	0.000
102	A	170	GLY	0	0.053	0.032	26.602	-0.355	-0.355	0.000	0.000	0.000	0.000
103	A	171	GLY	0	-0.059	-0.012	29.899	0.118	0.118	0.000	0.000	0.000	0.000
104	A	172	GLY	0	-0.008	-0.007	32.590	0.100	0.100	0.000	0.000	0.000	0.000
105	A	173	MET	0	-0.032	0.010	33.410	-0.337	-0.337	0.000	0.000	0.000	0.000
106	A	174	VAL	0	0.051	0.042	35.106	0.253	0.253	0.000	0.000	0.000	0.000
107	A	175	GLN	0	0.006	0.015	34.701	0.143	0.143	0.000	0.000	0.000	0.000
108	A	176	THR	0	0.007	-0.009	36.564	-0.285	-0.285	0.000	0.000	0.000	0.000
109	A	177	GLY	0	-0.022	-0.009	39.510	0.124	0.124	0.000	0.000	0.000	0.000
110	A	178	GLN	0	0.014	0.024	38.211	-0.215	-0.215	0.000	0.000	0.000	0.000
111	A	179	THR	0	0.003	-0.011	42.443	-0.047	-0.047	0.000	0.000	0.000	0.000
112	A	180	LEU	0	-0.031	-0.010	42.311	0.072	0.072	0.000	0.000	0.000	0.000
113	A	181	GLY	0	0.016	-0.011	45.699	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	182	THR	0	-0.023	-0.018	49.296	0.051	0.051	0.000	0.000	0.000	0.000
115	A	183	ILE	0	-0.028	-0.008	52.859	-0.044	-0.044	0.000	0.000	0.000	0.000
116	A	184	LYS	1	0.858	0.919	55.713	-5.171	-5.171	0.000	0.000	0.000	0.000
117	A	185	VAL	0	-0.056	-0.038	58.686	0.003	0.003	0.000	0.000	0.000	0.000
118	A	186	ALA	0	0.030	0.016	61.501	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	187	ILE	0	-0.022	0.011	60.488	-0.037	-0.037	0.000	0.000	0.000	0.000
120	A	188	ASP	-1	-0.738	-0.872	65.001	4.934	4.934	0.000	0.000	0.000	0.000
121	A	189	SER	0	0.004	0.001	63.842	0.068	0.068	0.000	0.000	0.000	0.000
122	A	190	SER	0	-0.084	-0.059	63.245	0.090	0.090	0.000	0.000	0.000	0.000
123	A	191	GLY	0	-0.019	-0.014	62.393	0.053	0.053	0.000	0.000	0.000	0.000
124	A	192	ALA	0	-0.040	-0.005	63.136	0.017	0.017	0.000	0.000	0.000	0.000
125	A	193	ALA	0	0.019	0.003	66.482	0.017	0.017	0.000	0.000	0.000	0.000
126	A	194	TRP	0	-0.020	0.000	67.568	-0.056	-0.056	0.000	0.000	0.000	0.000
127	A	195	SER	0	-0.003	-0.013	69.395	-0.052	-0.052	0.000	0.000	0.000	0.000
128	A	196	SER	0	0.003	-0.011	73.118	0.022	0.022	0.000	0.000	0.000	0.000
129	A	197	GLY	0	-0.009	0.002	75.751	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	198	SER	0	-0.038	-0.002	71.017	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	199	THR	0	-0.009	-0.008	72.355	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	200	GLY	0	0.006	0.007	70.022	0.063	0.063	0.000	0.000	0.000	0.000
133	A	201	GLN	0	-0.045	-0.025	62.782	-0.053	-0.053	0.000	0.000	0.000	0.000
134	A	202	GLU	-1	-0.889	-0.946	65.809	4.898	4.898	0.000	0.000	0.000	0.000
135	A	203	THR	0	-0.072	-0.031	59.942	0.079	0.079	0.000	0.000	0.000	0.000
136	A	204	THR	0	0.029	-0.006	62.003	0.007	0.007	0.000	0.000	0.000	0.000
137	A	205	GLN	0	-0.038	-0.032	57.078	0.107	0.107	0.000	0.000	0.000	0.000
138	A	206	ILE	0	-0.007	0.006	53.717	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	207	ASN	0	-0.025	0.011	50.891	0.062	0.062	0.000	0.000	0.000	0.000
140	A	208	VAL	0	0.015	0.003	47.727	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	209	VAL	0	0.010	0.010	44.855	0.105	0.105	0.000	0.000	0.000	0.000
142	A	210	SER	0	0.014	-0.004	40.432	-0.090	-0.090	0.000	0.000	0.000	0.000
143	A	211	ASP	-1	-0.717	-0.860	41.903	7.767	7.767	0.000	0.000	0.000	0.000
144	A	212	GLY	0	-0.041	-0.021	37.889	0.112	0.112	0.000	0.000	0.000	0.000
145	A	213	LYS	1	0.779	0.882	36.964	-8.168	-8.168	0.000	0.000	0.000	0.000
146	A	214	GLY	0	0.052	0.024	39.121	-0.044	-0.044	0.000	0.000	0.000	0.000
147	A	215	GLY	0	0.016	0.008	40.652	-0.155	-0.155	0.000	0.000	0.000	0.000
148	A	216	PHE	0	-0.031	-0.024	43.876	0.083	0.083	0.000	0.000	0.000	0.000
149	A	217	THR	0	-0.043	-0.008	46.559	-0.100	-0.100	0.000	0.000	0.000	0.000
150	A	218	PHE	0	0.046	0.003	48.688	0.023	0.023	0.000	0.000	0.000	0.000
151	A	219	THR	0	0.002	0.009	51.256	-0.053	-0.053	0.000	0.000	0.000	0.000
152	A	220	ASP	-1	-0.728	-0.866	53.831	5.599	5.599	0.000	0.000	0.000	0.000
153	A	221	GLN	0	0.011	-0.003	56.101	0.108	0.108	0.000	0.000	0.000	0.000
154	A	222	ASN	0	-0.045	-0.009	57.861	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	223	ASN	0	-0.066	-0.032	52.870	0.109	0.109	0.000	0.000	0.000	0.000
156	A	224	GLN	0	-0.025	-0.014	54.086	0.090	0.090	0.000	0.000	0.000	0.000
157	A	225	ALA	0	0.002	0.002	53.468	0.010	0.010	0.000	0.000	0.000	0.000
158	A	226	LEU	0	0.014	0.012	54.937	-0.121	-0.121	0.000	0.000	0.000	0.000
159	A	227	SER	0	0.019	0.015	56.455	0.078	0.078	0.000	0.000	0.000	0.000
160	A	228	SER	0	0.057	0.009	56.348	0.008	0.008	0.000	0.000	0.000	0.000
161	A	229	THR	0	-0.015	-0.010	57.386	0.058	0.058	0.000	0.000	0.000	0.000
162	A	230	ALA	0	0.068	0.041	59.506	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	231	VAL	0	-0.027	-0.015	53.191	0.029	0.029	0.000	0.000	0.000	0.000
164	A	232	THR	0	-0.042	-0.031	56.375	0.059	0.059	0.000	0.000	0.000	0.000
165	A	233	ALA	0	-0.032	-0.007	57.442	0.000	0.000	0.000	0.000	0.000	0.000
166	A	234	VAL	0	-0.061	-0.011	57.092	-0.064	-0.064	0.000	0.000	0.000	0.000
167	A	235	PHE	0	0.011	-0.020	53.294	0.018	0.018	0.000	0.000	0.000	0.000
168	A	236	GLY	0	0.002	0.029	54.189	0.091	0.091	0.000	0.000	0.000	0.000
169	A	237	SER	0	0.007	-0.025	54.082	0.019	0.019	0.000	0.000	0.000	0.000
170	A	238	SER	0	-0.067	-0.026	49.105	0.050	0.050	0.000	0.000	0.000	0.000
171	A	239	THR	0	0.047	0.028	49.020	0.113	0.113	0.000	0.000	0.000	0.000
172	A	240	ALA	0	0.024	0.023	46.344	0.119	0.119	0.000	0.000	0.000	0.000
173	A	241	GLY	0	0.039	0.015	42.384	0.004	0.004	0.000	0.000	0.000	0.000
174	A	242	THR	0	-0.013	-0.019	41.387	-0.039	-0.039	0.000	0.000	0.000	0.000
175	A	243	GLY	0	0.004	0.020	37.825	0.145	0.145	0.000	0.000	0.000	0.000
176	A	244	THR	0	-0.044	-0.038	33.566	0.105	0.105	0.000	0.000	0.000	0.000
177	A	245	ALA	0	0.036	0.003	29.466	0.001	0.001	0.000	0.000	0.000	0.000
178	A	246	ALA	0	0.015	0.011	29.242	0.178	0.178	0.000	0.000	0.000	0.000
179	A	247	SER	0	-0.048	-0.023	30.225	0.025	0.025	0.000	0.000	0.000	0.000
180	A	248	PRO	0	0.000	0.014	32.157	-0.322	-0.322	0.000	0.000	0.000	0.000
181	A	249	SER	0	0.004	-0.018	35.114	-0.064	-0.064	0.000	0.000	0.000	0.000
182	A	250	PHE	0	-0.006	-0.017	36.097	0.096	0.096	0.000	0.000	0.000	0.000
183	A	251	GLN	0	-0.045	-0.003	41.555	0.022	0.022	0.000	0.000	0.000	0.000
184	A	252	THR	0	-0.028	-0.021	45.112	0.074	0.074	0.000	0.000	0.000	0.000
185	A	253	LEU	0	-0.031	-0.005	47.772	-0.119	-0.119	0.000	0.000	0.000	0.000
186	A	254	ALA	0	0.028	0.004	50.031	-0.035	-0.035	0.000	0.000	0.000	0.000
187	A	255	LEU	0	0.009	0.010	53.660	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	256	SER	0	0.028	0.021	56.551	-0.075	-0.075	0.000	0.000	0.000	0.000
189	A	257	THR	0	0.042	0.000	60.041	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	258	SER	0	-0.024	-0.024	62.930	-0.077	-0.077	0.000	0.000	0.000	0.000
191	A	259	ALA	0	0.033	0.026	60.283	-0.046	-0.046	0.000	0.000	0.000	0.000
192	A	260	THR	0	0.022	-0.011	60.636	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	261	SER	0	-0.012	0.005	63.636	-0.035	-0.035	0.000	0.000	0.000	0.000
194	A	262	ALA	0	0.020	0.017	66.929	-0.064	-0.064	0.000	0.000	0.000	0.000
195	A	263	LEU	0	-0.045	-0.003	63.297	-0.045	-0.045	0.000	0.000	0.000	0.000
196	A	264	SER	0	-0.011	-0.015	66.533	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	265	ALA	0	0.075	0.021	65.925	0.072	0.072	0.000	0.000	0.000	0.000
198	A	266	THR	0	0.013	0.001	63.153	0.065	0.065	0.000	0.000	0.000	0.000
199	A	267	ASP	-1	-0.781	-0.863	62.265	5.194	5.194	0.000	0.000	0.000	0.000
200	A	268	GLN	0	-0.014	-0.005	61.176	0.121	0.121	0.000	0.000	0.000	0.000
201	A	269	ALA	0	-0.001	0.004	60.276	0.107	0.107	0.000	0.000	0.000	0.000
202	A	270	ASN	0	-0.004	-0.015	57.949	0.160	0.160	0.000	0.000	0.000	0.000
203	A	271	ALA	0	0.014	0.017	56.414	0.138	0.138	0.000	0.000	0.000	0.000
204	A	272	THR	0	-0.024	-0.015	55.511	0.117	0.117	0.000	0.000	0.000	0.000
205	A	273	ALA	0	-0.004	-0.002	53.940	0.127	0.127	0.000	0.000	0.000	0.000
206	A	274	MET	0	-0.009	0.012	51.326	0.212	0.212	0.000	0.000	0.000	0.000
207	A	275	VAL	0	0.016	0.004	50.755	0.163	0.163	0.000	0.000	0.000	0.000
208	A	276	ALA	0	-0.020	-0.006	49.845	0.155	0.155	0.000	0.000	0.000	0.000
209	A	277	GLN	0	-0.017	-0.005	47.014	0.112	0.112	0.000	0.000	0.000	0.000
210	A	278	ILE	0	0.017	0.006	46.133	0.203	0.203	0.000	0.000	0.000	0.000
211	A	279	ASN	0	-0.025	-0.020	45.188	0.290	0.290	0.000	0.000	0.000	0.000
212	A	280	ALA	0	-0.005	0.010	43.699	0.175	0.175	0.000	0.000	0.000	0.000
213	A	281	VAL	0	-0.013	-0.022	41.440	0.244	0.244	0.000	0.000	0.000	0.000
214	A	282	ASN	0	-0.054	-0.031	40.434	0.354	0.354	0.000	0.000	0.000	0.000
215	A	283	LYS	1	0.888	0.958	35.916	-8.672	-8.672	0.000	0.000	0.000	0.000
216	A	284	PRO	0	0.003	0.021	35.597	-0.057	-0.057	0.000	0.000	0.000	0.000
217	A	285	GLN	0	0.014	-0.009	35.685	0.309	0.309	0.000	0.000	0.000	0.000
218	A	286	THR	0	0.022	0.018	30.064	0.005	0.005	0.000	0.000	0.000	0.000
219	A	287	VAL	0	0.039	0.006	28.573	-0.252	-0.252	0.000	0.000	0.000	0.000
220	A	288	SER	0	-0.073	-0.041	29.866	-0.286	-0.286	0.000	0.000	0.000	0.000
221	A	289	ASN	0	-0.057	-0.037	31.390	-0.394	-0.394	0.000	0.000	0.000	0.000
222	A	290	LEU	0	-0.022	0.016	33.134	-0.281	-0.281	0.000	0.000	0.000	0.000
223	A	291	ASP	-1	-0.807	-0.890	36.172	7.821	7.821	0.000	0.000	0.000	0.000
224	A	292	ILE	0	-0.050	-0.028	38.091	-0.108	-0.108	0.000	0.000	0.000	0.000
225	A	293	SER	0	-0.052	-0.044	40.940	-0.213	-0.213	0.000	0.000	0.000	0.000
226	A	294	THR	0	-0.009	-0.006	44.086	-0.216	-0.216	0.000	0.000	0.000	0.000
227	A	295	GLN	0	0.041	0.002	44.498	0.166	0.166	0.000	0.000	0.000	0.000
228	A	296	THR	0	0.003	-0.011	44.446	0.093	0.093	0.000	0.000	0.000	0.000
229	A	297	GLY	0	0.030	0.034	41.734	0.159	0.159	0.000	0.000	0.000	0.000
230	A	298	ALA	0	0.029	0.009	40.215	0.265	0.265	0.000	0.000	0.000	0.000
231	A	299	TYR	0	0.036	0.006	39.964	0.147	0.147	0.000	0.000	0.000	0.000
232	A	300	GLN	0	-0.029	-0.014	38.824	0.129	0.129	0.000	0.000	0.000	0.000
233	A	301	ALA	0	0.015	0.001	36.113	0.291	0.291	0.000	0.000	0.000	0.000
234	A	302	MET	0	-0.035	-0.002	35.225	0.299	0.299	0.000	0.000	0.000	0.000
235	A	303	VAL	0	0.033	0.031	35.395	0.246	0.246	0.000	0.000	0.000	0.000
236	A	304	SER	0	-0.033	-0.026	32.893	0.457	0.457	0.000	0.000	0.000	0.000
237	A	305	ILE	0	0.007	-0.010	30.421	0.484	0.484	0.000	0.000	0.000	0.000
238	A	306	ASP	-1	-0.829	-0.888	30.296	9.792	9.792	0.000	0.000	0.000	0.000
239	A	307	ASN	0	-0.067	-0.049	30.400	0.374	0.374	0.000	0.000	0.000	0.000
240	A	308	ALA	0	-0.014	-0.007	27.128	0.497	0.497	0.000	0.000	0.000	0.000
241	A	309	LEU	0	-0.013	-0.017	25.744	0.639	0.639	0.000	0.000	0.000	0.000
242	A	310	ALA	0	0.001	0.017	25.627	0.484	0.484	0.000	0.000	0.000	0.000
243	A	311	THR	0	-0.037	-0.023	22.659	0.458	0.458	0.000	0.000	0.000	0.000
244	A	312	VAL	0	0.014	0.002	20.659	0.791	0.791	0.000	0.000	0.000	0.000
245	A	313	ASN	0	-0.005	-0.009	20.775	1.075	1.075	0.000	0.000	0.000	0.000
246	A	314	ASN	0	-0.061	-0.022	21.590	0.857	0.857	0.000	0.000	0.000	0.000
247	A	315	LEU	0	0.061	0.029	15.809	0.547	0.547	0.000	0.000	0.000	0.000
248	A	316	GLN	0	0.088	0.053	16.416	2.224	2.224	0.000	0.000	0.000	0.000
249	A	317	ALA	0	-0.014	0.006	16.995	0.824	0.824	0.000	0.000	0.000	0.000
250	A	318	THR	0	-0.073	-0.038	16.502	0.722	0.722	0.000	0.000	0.000	0.000
251	A	319	LEU	0	0.007	-0.001	11.846	1.514	1.514	0.000	0.000	0.000	0.000
252	A	320	GLY	0	0.038	0.018	12.954	1.474	1.474	0.000	0.000	0.000	0.000
253	A	321	ALA	0	-0.028	-0.018	15.035	0.284	0.284	0.000	0.000	0.000	0.000
254	A	322	ALA	0	-0.008	-0.007	10.970	0.233	0.233	0.000	0.000	0.000	0.000
255	A	323	GLN	0	0.009	-0.009	9.650	1.222	1.222	0.000	0.000	0.000	0.000
256	A	324	ASN	0	-0.057	-0.026	11.467	0.141	0.141	0.000	0.000	0.000	0.000
257	A	325	ARG	1	0.955	0.983	12.597	-21.725	-21.725	0.000	0.000	0.000	0.000
258	A	326	PHE	0	-0.073	-0.014	5.229	0.690	0.690	0.000	0.000	0.000	0.000

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