FMO DATABASE

FMODB ID: QY8KY

Calculation Name: 5MQC-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MQC

Chain ID: C

ChEMBL ID:

UniProt ID: Q9J7C2

Base Structure: X-ray

Registration Date: 2023-06-21

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	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3045243.47365
FMO2-HF: Nuclear repulsion	2943766.896553
FMO2-HF: Total energy	-101476.577096
FMO2-MP2: Total energy	-101776.696957

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:1:SER)

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

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.
-2.554	-0.178	0.884	-1.363	-1.897	0.001

Interaction energy analysis for fragmet #1(C:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.022

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	3	PRO	0	0.051	0.032	2.286	-3.295	-0.924	0.885	-1.359	-1.897	0.001
4	C	4	LEU	0	0.004	-0.002	5.120	0.439	0.444	-0.001	-0.004	0.000	0.000
5	C	5	LEU	0	0.007	-0.003	8.101	0.210	0.210	0.000	0.000	0.000	0.000
6	C	6	PRO	0	-0.009	0.004	10.645	-0.104	-0.104	0.000	0.000	0.000	0.000
7	C	7	ILE	0	-0.005	-0.001	14.095	0.030	0.030	0.000	0.000	0.000	0.000
8	C	8	ALA	0	0.016	0.010	17.328	0.017	0.017	0.000	0.000	0.000	0.000
9	C	9	ASN	0	0.005	-0.008	18.727	-0.030	-0.030	0.000	0.000	0.000	0.000
10	C	10	PRO	0	0.004	-0.001	22.329	0.003	0.003	0.000	0.000	0.000	0.000
11	C	11	THR	0	-0.007	0.000	23.892	0.001	0.001	0.000	0.000	0.000	0.000
12	C	12	VAL	0	-0.004	-0.007	26.475	-0.010	-0.010	0.000	0.000	0.000	0.000
13	C	13	LEU	0	-0.003	0.017	27.324	0.004	0.004	0.000	0.000	0.000	0.000
14	C	14	ARG	1	0.949	0.967	29.558	-0.075	-0.075	0.000	0.000	0.000	0.000
15	C	15	PRO	0	-0.010	0.002	31.926	0.003	0.003	0.000	0.000	0.000	0.000
16	C	16	ALA	0	0.041	0.024	34.391	0.000	0.000	0.000	0.000	0.000	0.000
17	C	17	ASN	0	0.001	-0.010	33.827	0.000	0.000	0.000	0.000	0.000	0.000
18	C	18	THR	0	-0.042	-0.038	35.333	-0.004	-0.004	0.000	0.000	0.000	0.000
19	C	19	PHE	0	0.025	0.000	38.718	0.000	0.000	0.000	0.000	0.000	0.000
20	C	20	ALA	0	-0.013	0.007	41.359	-0.001	-0.001	0.000	0.000	0.000	0.000
21	C	21	ILE	0	-0.042	-0.007	36.804	-0.001	-0.001	0.000	0.000	0.000	0.000
22	C	22	THR	0	-0.016	-0.008	41.523	-0.002	-0.002	0.000	0.000	0.000	0.000
23	C	23	ASP	-1	-0.836	-0.910	38.369	0.066	0.066	0.000	0.000	0.000	0.000
24	C	24	THR	0	-0.039	-0.027	33.188	0.002	0.002	0.000	0.000	0.000	0.000
25	C	25	ASN	0	-0.055	-0.055	30.144	0.008	0.008	0.000	0.000	0.000	0.000
26	C	26	ASP	-1	-0.808	-0.874	32.785	0.061	0.061	0.000	0.000	0.000	0.000
27	C	27	MET	0	-0.073	-0.039	29.177	0.008	0.008	0.000	0.000	0.000	0.000
28	C	28	SER	0	-0.046	-0.027	31.619	-0.002	-0.002	0.000	0.000	0.000	0.000
29	C	29	HIS	0	-0.017	-0.005	28.770	0.007	0.007	0.000	0.000	0.000	0.000
30	C	30	SER	0	-0.011	-0.015	31.350	-0.007	-0.007	0.000	0.000	0.000	0.000
31	C	31	LEU	0	-0.008	-0.010	32.916	-0.001	-0.001	0.000	0.000	0.000	0.000
32	C	32	ALA	0	-0.023	0.003	34.560	-0.004	-0.004	0.000	0.000	0.000	0.000
33	C	33	LEU	0	-0.036	-0.024	32.283	0.001	0.001	0.000	0.000	0.000	0.000
34	C	34	SER	0	0.027	0.015	29.714	0.003	0.003	0.000	0.000	0.000	0.000
35	C	35	ASN	0	-0.030	-0.023	27.755	-0.011	-0.011	0.000	0.000	0.000	0.000
36	C	36	ASP	-1	-0.859	-0.920	28.436	0.116	0.116	0.000	0.000	0.000	0.000
37	C	37	THR	0	-0.027	-0.007	31.634	-0.002	-0.002	0.000	0.000	0.000	0.000
38	C	38	ASN	0	-0.031	-0.023	34.289	-0.007	-0.007	0.000	0.000	0.000	0.000
39	C	39	VAL	0	-0.006	0.001	37.396	0.000	0.000	0.000	0.000	0.000	0.000
40	C	40	PRO	0	-0.010	-0.009	39.820	0.000	0.000	0.000	0.000	0.000	0.000
41	C	41	PHE	0	0.025	0.013	41.625	-0.003	-0.003	0.000	0.000	0.000	0.000
42	C	42	VAL	0	-0.026	-0.013	44.453	0.001	0.001	0.000	0.000	0.000	0.000
43	C	43	LYS	1	0.984	0.992	47.793	-0.043	-0.043	0.000	0.000	0.000	0.000
44	C	44	ALA	0	0.018	0.004	50.767	0.000	0.000	0.000	0.000	0.000	0.000
45	C	45	LEU	0	-0.029	-0.003	50.148	-0.001	-0.001	0.000	0.000	0.000	0.000
46	C	46	ASP	-1	-0.802	-0.869	54.515	0.031	0.031	0.000	0.000	0.000	0.000
47	C	47	GLY	0	-0.026	0.005	57.283	-0.001	-0.001	0.000	0.000	0.000	0.000
48	C	48	SER	0	-0.124	-0.100	57.884	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	49	GLY	0	-0.013	-0.022	55.701	0.001	0.001	0.000	0.000	0.000	0.000
50	C	50	LEU	0	-0.080	-0.035	55.065	0.001	0.001	0.000	0.000	0.000	0.000
51	C	51	ASP	-1	-0.829	-0.914	51.304	0.040	0.040	0.000	0.000	0.000	0.000
52	C	52	GLU	-1	-0.902	-0.972	53.703	0.035	0.035	0.000	0.000	0.000	0.000
53	C	53	MET	0	-0.035	-0.021	49.529	-0.001	-0.001	0.000	0.000	0.000	0.000
54	C	54	SER	0	-0.011	0.011	52.987	0.000	0.000	0.000	0.000	0.000	0.000
55	C	55	PHE	0	0.017	-0.005	53.765	-0.002	-0.002	0.000	0.000	0.000	0.000
56	C	56	ASP	-1	-0.851	-0.929	54.484	0.033	0.033	0.000	0.000	0.000	0.000
57	C	57	TYR	0	0.009	0.015	56.971	-0.001	-0.001	0.000	0.000	0.000	0.000
58	C	58	LEU	0	0.029	0.007	56.301	-0.002	-0.002	0.000	0.000	0.000	0.000
59	C	59	LYS	1	0.736	0.864	57.954	-0.032	-0.032	0.000	0.000	0.000	0.000
60	C	60	LYS	1	0.825	0.888	61.498	-0.028	-0.028	0.000	0.000	0.000	0.000
61	C	61	ILE	0	-0.002	0.024	61.860	-0.001	-0.001	0.000	0.000	0.000	0.000
62	C	62	PRO	0	-0.039	-0.015	65.534	0.000	0.000	0.000	0.000	0.000	0.000
63	C	63	GLN	0	0.050	0.034	68.459	0.000	0.000	0.000	0.000	0.000	0.000
64	C	64	PHE	0	0.008	0.003	70.659	0.000	0.000	0.000	0.000	0.000	0.000
65	C	65	ILE	0	-0.017	-0.012	71.632	0.000	0.000	0.000	0.000	0.000	0.000
66	C	66	GLN	0	0.009	-0.011	74.554	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	67	SER	0	-0.016	-0.006	78.345	0.000	0.000	0.000	0.000	0.000	0.000
68	C	68	LYS	1	0.881	0.948	81.858	-0.014	-0.014	0.000	0.000	0.000	0.000
69	C	69	PHE	0	0.018	0.016	85.277	0.000	0.000	0.000	0.000	0.000	0.000
70	C	70	PHE	0	0.013	0.014	88.772	0.000	0.000	0.000	0.000	0.000	0.000
71	C	71	THR	0	0.045	0.007	90.735	0.000	0.000	0.000	0.000	0.000	0.000
72	C	72	THR	0	0.001	-0.004	94.455	0.000	0.000	0.000	0.000	0.000	0.000
73	C	73	THR	0	-0.001	0.007	96.596	0.000	0.000	0.000	0.000	0.000	0.000
74	C	74	THR	0	-0.056	-0.009	92.511	0.000	0.000	0.000	0.000	0.000	0.000
75	C	75	LYS	1	0.929	0.948	95.270	-0.010	-0.010	0.000	0.000	0.000	0.000
76	C	76	PRO	0	-0.012	-0.012	94.423	0.000	0.000	0.000	0.000	0.000	0.000
77	C	77	GLN	0	0.007	-0.016	91.795	0.000	0.000	0.000	0.000	0.000	0.000
78	C	78	GLU	-1	-0.811	-0.867	91.002	0.011	0.011	0.000	0.000	0.000	0.000
79	C	79	VAL	0	-0.001	-0.016	85.289	0.000	0.000	0.000	0.000	0.000	0.000
80	C	80	LEU	0	0.007	0.015	86.194	0.000	0.000	0.000	0.000	0.000	0.000
81	C	81	PHE	0	0.019	-0.005	77.195	0.000	0.000	0.000	0.000	0.000	0.000
82	C	82	GLN	0	0.000	0.000	80.490	0.000	0.000	0.000	0.000	0.000	0.000
83	C	83	THR	0	-0.019	0.001	75.120	0.000	0.000	0.000	0.000	0.000	0.000
84	C	84	LYS	1	0.819	0.911	73.204	-0.016	-0.016	0.000	0.000	0.000	0.000
85	C	85	VAL	0	0.016	0.017	70.490	0.000	0.000	0.000	0.000	0.000	0.000
86	C	86	MET	0	-0.039	-0.004	68.332	0.000	0.000	0.000	0.000	0.000	0.000
87	C	87	PRO	0	0.053	0.040	64.106	0.000	0.000	0.000	0.000	0.000	0.000
88	C	88	HIS	0	-0.025	-0.007	65.500	0.000	0.000	0.000	0.000	0.000	0.000
89	C	89	TYR	0	0.022	-0.012	67.441	-0.001	-0.001	0.000	0.000	0.000	0.000
90	C	90	PHE	0	0.021	0.002	69.204	0.001	0.001	0.000	0.000	0.000	0.000
91	C	91	VAL	0	0.030	0.012	69.929	0.000	0.000	0.000	0.000	0.000	0.000
92	C	92	PRO	0	-0.060	-0.032	72.617	0.000	0.000	0.000	0.000	0.000	0.000
93	C	93	GLY	0	0.016	0.009	75.711	-0.001	-0.001	0.000	0.000	0.000	0.000
94	C	94	GLY	0	-0.019	-0.003	73.316	0.000	0.000	0.000	0.000	0.000	0.000
95	C	95	ASP	-1	-0.847	-0.935	72.020	0.016	0.016	0.000	0.000	0.000	0.000
96	C	96	VAL	0	-0.007	-0.007	68.530	0.000	0.000	0.000	0.000	0.000	0.000
97	C	97	THR	0	-0.054	-0.025	71.971	0.000	0.000	0.000	0.000	0.000	0.000
98	C	98	VAL	0	-0.006	-0.008	71.687	0.000	0.000	0.000	0.000	0.000	0.000
99	C	99	ALA	0	0.017	0.011	75.013	0.000	0.000	0.000	0.000	0.000	0.000
100	C	100	MET	0	-0.064	-0.045	72.017	0.000	0.000	0.000	0.000	0.000	0.000
101	C	101	ASP	-1	-0.819	-0.891	76.448	0.009	0.009	0.000	0.000	0.000	0.000
102	C	102	LYS	1	0.747	0.845	79.640	-0.009	-0.009	0.000	0.000	0.000	0.000
103	C	103	ASP	-1	-0.801	-0.886	82.533	0.009	0.009	0.000	0.000	0.000	0.000
104	C	104	ILE	0	-0.033	-0.011	78.716	0.000	0.000	0.000	0.000	0.000	0.000
105	C	105	THR	0	0.012	0.005	78.480	0.000	0.000	0.000	0.000	0.000	0.000
106	C	106	ARG	1	0.884	0.946	72.189	-0.013	-0.013	0.000	0.000	0.000	0.000
107	C	107	THR	0	0.048	0.018	74.905	0.000	0.000	0.000	0.000	0.000	0.000
108	C	108	ILE	0	-0.033	-0.004	68.420	0.000	0.000	0.000	0.000	0.000	0.000
109	C	109	TRP	0	-0.002	0.001	71.701	0.000	0.000	0.000	0.000	0.000	0.000
110	C	110	GLN	0	0.033	0.029	66.322	0.000	0.000	0.000	0.000	0.000	0.000
111	C	111	PRO	0	-0.024	-0.006	64.467	0.000	0.000	0.000	0.000	0.000	0.000
112	C	112	SER	0	-0.022	-0.023	67.311	0.000	0.000	0.000	0.000	0.000	0.000
113	C	113	HIS	0	0.013	-0.019	62.295	0.000	0.000	0.000	0.000	0.000	0.000
114	C	114	LEU	0	0.047	0.032	63.150	0.001	0.001	0.000	0.000	0.000	0.000
115	C	115	ALA	0	-0.013	0.009	62.753	0.001	0.001	0.000	0.000	0.000	0.000
116	C	116	TYR	0	-0.002	0.003	58.099	0.000	0.000	0.000	0.000	0.000	0.000
117	C	117	ILE	0	0.019	0.024	58.016	0.001	0.001	0.000	0.000	0.000	0.000
118	C	118	THR	0	-0.030	-0.040	57.894	0.001	0.001	0.000	0.000	0.000	0.000
119	C	119	SER	0	-0.061	-0.033	59.210	0.000	0.000	0.000	0.000	0.000	0.000
120	C	120	MET	0	0.013	0.018	53.921	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	121	PHE	0	0.016	0.002	52.313	0.001	0.001	0.000	0.000	0.000	0.000
122	C	122	LYS	1	0.929	0.986	56.440	-0.026	-0.026	0.000	0.000	0.000	0.000
123	C	123	TYR	0	-0.039	-0.035	56.680	-0.001	-0.001	0.000	0.000	0.000	0.000
124	C	124	TRP	0	0.020	0.013	58.525	0.001	0.001	0.000	0.000	0.000	0.000
125	C	125	THR	0	-0.016	-0.033	59.385	-0.001	-0.001	0.000	0.000	0.000	0.000
126	C	126	GLY	0	0.074	0.050	61.925	0.001	0.001	0.000	0.000	0.000	0.000
127	C	127	SER	0	-0.118	-0.106	63.424	-0.001	-0.001	0.000	0.000	0.000	0.000
128	C	128	LEU	0	-0.001	0.007	65.622	0.000	0.000	0.000	0.000	0.000	0.000
129	C	129	VAL	0	-0.016	-0.013	68.226	0.000	0.000	0.000	0.000	0.000	0.000
130	C	130	TYR	0	-0.009	-0.014	70.632	0.000	0.000	0.000	0.000	0.000	0.000
131	C	131	THR	0	-0.034	-0.033	73.881	0.000	0.000	0.000	0.000	0.000	0.000
132	C	132	PHE	0	-0.010	-0.012	76.081	0.000	0.000	0.000	0.000	0.000	0.000
133	C	133	LYS	1	0.858	0.925	75.839	-0.018	-0.018	0.000	0.000	0.000	0.000
134	C	134	PHE	0	-0.026	-0.020	81.375	0.000	0.000	0.000	0.000	0.000	0.000
135	C	135	VAL	0	0.009	0.008	84.123	0.000	0.000	0.000	0.000	0.000	0.000
136	C	136	LYS	1	0.746	0.861	86.632	-0.014	-0.014	0.000	0.000	0.000	0.000
137	C	137	THR	0	0.039	0.004	89.635	0.000	0.000	0.000	0.000	0.000	0.000
138	C	138	ASP	-1	-0.874	-0.938	90.876	0.013	0.013	0.000	0.000	0.000	0.000
139	C	139	TYR	0	-0.033	-0.020	93.178	0.000	0.000	0.000	0.000	0.000	0.000
140	C	140	HIS	0	-0.013	0.021	92.924	0.000	0.000	0.000	0.000	0.000	0.000
141	C	141	SER	0	0.030	0.002	93.716	0.000	0.000	0.000	0.000	0.000	0.000
142	C	142	GLY	0	-0.004	-0.006	92.746	0.000	0.000	0.000	0.000	0.000	0.000
143	C	143	ARG	1	0.831	0.912	90.612	-0.013	-0.013	0.000	0.000	0.000	0.000
144	C	144	VAL	0	0.037	0.018	85.687	0.000	0.000	0.000	0.000	0.000	0.000
145	C	145	GLU	-1	-0.766	-0.842	85.542	0.014	0.014	0.000	0.000	0.000	0.000
146	C	146	VAL	0	-0.003	0.008	79.629	0.000	0.000	0.000	0.000	0.000	0.000
147	C	147	SER	0	0.009	0.000	81.256	0.000	0.000	0.000	0.000	0.000	0.000
148	C	148	PHE	0	0.025	0.005	72.429	0.000	0.000	0.000	0.000	0.000	0.000
149	C	149	HIS	0	0.006	-0.003	78.177	0.000	0.000	0.000	0.000	0.000	0.000
150	C	150	PRO	0	-0.008	0.000	73.987	0.000	0.000	0.000	0.000	0.000	0.000
151	C	151	PHE	0	0.025	0.007	71.256	0.000	0.000	0.000	0.000	0.000	0.000
152	C	152	SER	0	0.004	-0.002	75.324	0.000	0.000	0.000	0.000	0.000	0.000
153	C	153	ASP	-1	-0.741	-0.848	78.401	0.015	0.015	0.000	0.000	0.000	0.000
154	C	154	TYR	0	0.012	0.013	80.596	0.000	0.000	0.000	0.000	0.000	0.000
155	C	155	THR	0	-0.009	-0.015	83.666	0.000	0.000	0.000	0.000	0.000	0.000
156	C	156	THR	0	0.014	-0.004	86.686	0.000	0.000	0.000	0.000	0.000	0.000
157	C	157	GLY	0	0.038	0.021	89.372	0.000	0.000	0.000	0.000	0.000	0.000
158	C	158	THR	0	-0.029	-0.008	83.961	0.000	0.000	0.000	0.000	0.000	0.000
159	C	159	TYR	0	0.005	0.007	87.146	0.000	0.000	0.000	0.000	0.000	0.000
160	C	160	SER	0	-0.009	-0.045	84.964	0.000	0.000	0.000	0.000	0.000	0.000
161	C	161	ASP	-1	-0.850	-0.911	85.055	0.013	0.013	0.000	0.000	0.000	0.000
162	C	162	TYR	0	-0.039	-0.005	83.742	0.000	0.000	0.000	0.000	0.000	0.000
163	C	163	THR	0	-0.056	-0.038	80.602	0.000	0.000	0.000	0.000	0.000	0.000
164	C	164	TYR	0	0.016	0.007	76.632	0.000	0.000	0.000	0.000	0.000	0.000
165	C	165	ARG	1	0.810	0.875	80.021	-0.014	-0.014	0.000	0.000	0.000	0.000
166	C	166	ILE	0	-0.021	-0.002	79.229	0.000	0.000	0.000	0.000	0.000	0.000
167	C	167	ILE	0	-0.007	-0.002	83.490	0.000	0.000	0.000	0.000	0.000	0.000
168	C	168	VAL	0	0.020	0.020	84.455	0.000	0.000	0.000	0.000	0.000	0.000
169	C	169	ASP	-1	-0.787	-0.866	86.831	0.012	0.012	0.000	0.000	0.000	0.000
170	C	170	LEU	0	-0.006	-0.005	85.748	0.000	0.000	0.000	0.000	0.000	0.000
171	C	171	ARG	1	0.853	0.894	89.694	-0.012	-0.012	0.000	0.000	0.000	0.000
172	C	172	GLU	-1	-0.861	-0.916	90.044	0.013	0.013	0.000	0.000	0.000	0.000
173	C	173	LYS	1	0.948	0.970	85.623	-0.015	-0.015	0.000	0.000	0.000	0.000
174	C	174	SER	0	0.065	0.027	84.815	0.000	0.000	0.000	0.000	0.000	0.000
175	C	175	GLU	-1	-0.874	-0.940	78.787	0.017	0.017	0.000	0.000	0.000	0.000
176	C	176	PHE	0	-0.030	-0.021	79.479	0.000	0.000	0.000	0.000	0.000	0.000
177	C	177	SER	0	0.017	0.012	74.308	0.000	0.000	0.000	0.000	0.000	0.000
178	C	178	VAL	0	-0.001	0.008	75.181	0.000	0.000	0.000	0.000	0.000	0.000
179	C	179	THR	0	0.046	0.023	69.094	0.000	0.000	0.000	0.000	0.000	0.000
180	C	180	ILE	0	-0.037	-0.016	71.227	-0.001	-0.001	0.000	0.000	0.000	0.000
181	C	181	PRO	0	0.028	-0.004	68.908	0.001	0.001	0.000	0.000	0.000	0.000
182	C	182	PHE	0	0.010	0.017	64.457	-0.001	-0.001	0.000	0.000	0.000	0.000
183	C	183	ILE	0	-0.029	-0.006	67.739	0.000	0.000	0.000	0.000	0.000	0.000
184	C	184	SER	0	0.018	-0.024	66.099	-0.001	-0.001	0.000	0.000	0.000	0.000
185	C	185	PRO	0	-0.033	-0.010	67.855	0.000	0.000	0.000	0.000	0.000	0.000
186	C	186	VAL	0	-0.029	-0.003	62.603	0.000	0.000	0.000	0.000	0.000	0.000
187	C	187	PRO	0	0.033	0.014	60.046	0.000	0.000	0.000	0.000	0.000	0.000
188	C	188	TYR	0	0.050	0.035	55.965	0.001	0.001	0.000	0.000	0.000	0.000
189	C	189	LYS	1	0.789	0.898	61.704	-0.021	-0.021	0.000	0.000	0.000	0.000
190	C	190	ARG	1	0.720	0.818	61.127	-0.021	-0.021	0.000	0.000	0.000	0.000
191	C	191	ILE	0	0.023	0.025	59.210	-0.001	-0.001	0.000	0.000	0.000	0.000
192	C	192	SER	0	-0.001	-0.026	63.099	0.000	0.000	0.000	0.000	0.000	0.000
193	C	193	ARG	1	0.935	0.965	65.359	-0.016	-0.016	0.000	0.000	0.000	0.000
194	C	194	PRO	0	-0.029	0.022	67.536	0.000	0.000	0.000	0.000	0.000	0.000
195	C	195	ASP	-1	-0.740	-0.844	70.241	0.015	0.015	0.000	0.000	0.000	0.000
196	C	196	TRP	0	0.044	0.026	74.011	0.000	0.000	0.000	0.000	0.000	0.000
197	C	197	ASP	-1	-0.882	-0.928	76.616	0.014	0.014	0.000	0.000	0.000	0.000
198	C	198	LYS	1	0.789	0.872	74.991	-0.015	-0.015	0.000	0.000	0.000	0.000
199	C	199	PRO	0	0.058	0.045	77.639	0.000	0.000	0.000	0.000	0.000	0.000
200	C	200	TYR	0	0.042	-0.004	71.824	0.000	0.000	0.000	0.000	0.000	0.000
201	C	201	SER	0	-0.052	-0.038	75.094	0.000	0.000	0.000	0.000	0.000	0.000
202	C	202	LYS	1	0.776	0.873	74.915	-0.014	-0.014	0.000	0.000	0.000	0.000
203	C	203	TYR	0	0.007	-0.023	70.978	0.000	0.000	0.000	0.000	0.000	0.000
204	C	204	ALA	0	0.062	0.051	70.913	0.001	0.001	0.000	0.000	0.000	0.000
205	C	205	HIS	0	-0.012	-0.015	63.281	0.000	0.000	0.000	0.000	0.000	0.000
206	C	206	ALA	0	0.003	0.000	66.383	0.001	0.001	0.000	0.000	0.000	0.000
207	C	207	SER	0	-0.015	-0.006	67.537	0.000	0.000	0.000	0.000	0.000	0.000
208	C	208	THR	0	0.031	0.019	68.447	0.000	0.000	0.000	0.000	0.000	0.000
209	C	209	GLY	0	0.074	0.046	70.566	0.000	0.000	0.000	0.000	0.000	0.000
210	C	210	THR	0	-0.057	-0.031	74.399	0.000	0.000	0.000	0.000	0.000	0.000
211	C	211	LEU	0	0.006	0.008	75.622	0.000	0.000	0.000	0.000	0.000	0.000
212	C	212	VAL	0	-0.061	-0.035	78.135	0.000	0.000	0.000	0.000	0.000	0.000
213	C	213	LEU	0	0.011	0.020	81.771	0.000	0.000	0.000	0.000	0.000	0.000
214	C	214	LYS	1	0.816	0.910	83.686	-0.013	-0.013	0.000	0.000	0.000	0.000
215	C	215	ALA	0	0.045	0.038	87.419	0.000	0.000	0.000	0.000	0.000	0.000
216	C	216	LEU	0	-0.034	-0.026	90.238	0.000	0.000	0.000	0.000	0.000	0.000
217	C	217	THR	0	-0.081	-0.060	92.928	0.000	0.000	0.000	0.000	0.000	0.000
218	C	218	SER	0	0.019	0.029	94.335	0.000	0.000	0.000	0.000	0.000	0.000
219	C	219	LEU	0	0.012	0.030	92.617	0.000	0.000	0.000	0.000	0.000	0.000
220	C	220	LYS	1	0.784	0.869	95.681	-0.011	-0.011	0.000	0.000	0.000	0.000
221	C	221	ALA	0	0.101	0.032	97.125	0.000	0.000	0.000	0.000	0.000	0.000
222	C	222	THR	0	0.007	0.010	98.984	0.000	0.000	0.000	0.000	0.000	0.000
223	C	223	ASN	0	0.065	0.028	101.308	0.000	0.000	0.000	0.000	0.000	0.000
224	C	224	THR	0	-0.020	-0.006	102.355	0.000	0.000	0.000	0.000	0.000	0.000
225	C	225	VAL	0	-0.016	-0.005	100.922	0.000	0.000	0.000	0.000	0.000	0.000
226	C	226	VAL	0	-0.022	0.007	96.657	0.000	0.000	0.000	0.000	0.000	0.000
227	C	227	SER	0	0.012	0.001	93.593	0.000	0.000	0.000	0.000	0.000	0.000
228	C	228	ASN	0	-0.004	-0.022	96.472	0.000	0.000	0.000	0.000	0.000	0.000
229	C	229	SER	0	-0.008	-0.008	91.794	0.000	0.000	0.000	0.000	0.000	0.000
230	C	230	VAL	0	0.037	0.034	88.260	0.000	0.000	0.000	0.000	0.000	0.000
231	C	231	GLU	-1	-0.876	-0.924	84.505	0.014	0.014	0.000	0.000	0.000	0.000
232	C	232	ILE	0	-0.042	-0.023	82.420	0.000	0.000	0.000	0.000	0.000	0.000
233	C	233	LEU	0	0.037	0.005	79.751	0.000	0.000	0.000	0.000	0.000	0.000
234	C	234	ILE	0	-0.025	-0.007	76.309	0.000	0.000	0.000	0.000	0.000	0.000
235	C	235	GLU	-1	-0.829	-0.909	73.412	0.018	0.018	0.000	0.000	0.000	0.000
236	C	236	VAL	0	-0.032	-0.013	69.366	0.000	0.000	0.000	0.000	0.000	0.000
237	C	237	ASN	0	0.003	-0.018	66.725	0.001	0.001	0.000	0.000	0.000	0.000
238	C	238	ALA	0	0.034	0.017	63.490	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	239	GLY	0	0.007	0.016	63.553	0.001	0.001	0.000	0.000	0.000	0.000
240	C	240	ASP	-1	-0.875	-0.924	61.737	0.029	0.029	0.000	0.000	0.000	0.000
241	C	241	ASP	-1	-0.761	-0.845	60.287	0.027	0.027	0.000	0.000	0.000	0.000
242	C	242	PHE	0	-0.060	0.001	60.154	0.000	0.000	0.000	0.000	0.000	0.000
243	C	243	ASN	0	0.068	0.027	54.702	0.002	0.002	0.000	0.000	0.000	0.000
244	C	244	VAL	0	-0.006	-0.009	56.099	-0.002	-0.002	0.000	0.000	0.000	0.000
245	C	245	ILE	0	-0.016	0.005	53.565	0.002	0.002	0.000	0.000	0.000	0.000
246	C	246	ALA	0	-0.013	-0.028	52.291	-0.001	-0.001	0.000	0.000	0.000	0.000
247	C	247	PRO	0	0.051	0.038	49.697	-0.002	-0.002	0.000	0.000	0.000	0.000
248	C	248	ILE	0	-0.046	-0.029	50.592	0.001	0.001	0.000	0.000	0.000	0.000
249	C	249	GLU	-1	-0.805	-0.868	53.057	0.022	0.022	0.000	0.000	0.000	0.000
250	C	250	ASN	0	0.005	-0.010	54.021	0.001	0.001	0.000	0.000	0.000	0.000
251	C	251	ILE	0	-0.059	-0.007	58.053	-0.001	-0.001	0.000	0.000	0.000	0.000
252	C	252	PHE	0	-0.003	-0.020	60.827	-0.001	-0.001	0.000	0.000	0.000	0.000
253	C	253	PHE	0	0.018	0.017	57.110	0.001	0.001	0.000	0.000	0.000	0.000
254	C	254	PRO	0	0.012	0.017	57.383	-0.001	-0.001	0.000	0.000	0.000	0.000
255	C	255	PHE	0	-0.033	-0.019	59.343	0.000	0.000	0.000	0.000	0.000	0.000
256	C	256	SER	0	0.015	0.009	59.501	0.000	0.000	0.000	0.000	0.000	0.000
257	C	257	LEU	0	-0.012	-0.010	61.523	-0.001	-0.001	0.000	0.000	0.000	0.000
258	C	258	SER	0	0.000	-0.001	63.525	0.001	0.001	0.000	0.000	0.000	0.000
259	C	259	PRO	0	-0.004	0.004	63.573	0.000	0.000	0.000	0.000	0.000	0.000
260	C	260	GLY	0	0.015	0.011	66.570	0.000	0.000	0.000	0.000	0.000	0.000

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