FMO DATABASE

FMODB ID: JQ3M9

Calculation Name: 5CFC-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CFC

Chain ID: C

ChEMBL ID:

UniProt ID: C0MHL9

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	258
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3349884.501486
FMO2-HF: Nuclear repulsion	3249515.916952
FMO2-HF: Total energy	-100368.584534
FMO2-MP2: Total energy	-100663.017929

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:11:SER)

Summations of interaction energy for fragment #1(C:11: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.
-3.756	0.244	0.057	-1.79	-2.267	0.007

Interaction energy analysis for fragmet #1(C:11:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.021

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	13	ARG	1	0.768	0.848	3.271	-3.687	-0.511	0.031	-1.553	-1.654	0.006
4	C	14	VAL	0	-0.014	0.003	3.409	-0.129	0.609	0.027	-0.235	-0.530	0.001
5	C	15	SER	0	-0.015	-0.005	5.811	-1.285	-1.285	0.000	0.000	0.000	0.000
6	C	16	SER	0	-0.020	-0.031	9.352	0.178	0.178	0.000	0.000	0.000	0.000
7	C	17	ASP	-1	-0.771	-0.823	12.738	-0.061	-0.061	0.000	0.000	0.000	0.000
8	C	18	THR	0	0.009	0.005	16.256	0.041	0.041	0.000	0.000	0.000	0.000
9	C	19	ALA	0	-0.005	-0.002	19.201	-0.027	-0.027	0.000	0.000	0.000	0.000
10	C	20	GLY	0	0.051	0.041	22.858	0.022	0.022	0.000	0.000	0.000	0.000
11	C	21	ASN	0	-0.011	0.002	24.656	0.000	0.000	0.000	0.000	0.000	0.000
12	C	22	THR	0	-0.026	-0.019	22.336	0.023	0.023	0.000	0.000	0.000	0.000
13	C	23	ALA	0	0.061	0.016	17.034	-0.032	-0.032	0.000	0.000	0.000	0.000
14	C	24	THR	0	-0.037	0.007	16.321	0.048	0.048	0.000	0.000	0.000	0.000
15	C	25	ASN	0	0.012	0.004	12.625	-0.082	-0.082	0.000	0.000	0.000	0.000
16	C	26	THR	0	-0.015	-0.014	9.545	0.172	0.172	0.000	0.000	0.000	0.000
17	C	27	GLN	0	0.045	0.009	6.006	0.090	0.090	0.000	0.000	0.000	0.000
18	C	28	SER	0	0.015	0.014	5.449	1.637	1.723	-0.001	-0.002	-0.083	0.000
19	C	29	THR	0	0.004	0.006	7.543	-0.577	-0.577	0.000	0.000	0.000	0.000
20	C	30	VAL	0	0.014	-0.001	7.793	0.358	0.358	0.000	0.000	0.000	0.000
21	C	31	GLY	0	0.050	0.047	10.210	-0.252	-0.252	0.000	0.000	0.000	0.000
22	C	32	ARG	1	0.812	0.886	12.022	-0.052	-0.052	0.000	0.000	0.000	0.000
23	C	33	LEU	0	-0.036	-0.005	15.566	-0.071	-0.071	0.000	0.000	0.000	0.000
24	C	34	PHE	0	-0.005	-0.006	17.602	0.028	0.028	0.000	0.000	0.000	0.000
25	C	35	GLY	0	0.052	0.009	21.668	-0.012	-0.012	0.000	0.000	0.000	0.000
26	C	36	PHE	0	-0.022	-0.030	24.669	-0.012	-0.012	0.000	0.000	0.000	0.000
27	C	37	GLY	0	0.032	0.039	23.951	-0.012	-0.012	0.000	0.000	0.000	0.000
28	C	38	GLN	0	-0.026	-0.012	25.040	-0.019	-0.019	0.000	0.000	0.000	0.000
29	C	39	ARG	1	0.927	0.945	22.437	0.070	0.070	0.000	0.000	0.000	0.000
30	C	40	HIS	0	-0.021	-0.017	26.551	-0.009	-0.009	0.000	0.000	0.000	0.000
31	C	41	LYS	1	0.853	0.910	28.490	0.060	0.060	0.000	0.000	0.000	0.000
32	C	42	GLY	0	0.013	0.022	30.939	-0.006	-0.006	0.000	0.000	0.000	0.000
33	C	43	LYS	1	0.937	0.969	33.462	0.053	0.053	0.000	0.000	0.000	0.000
34	C	44	HIS	0	0.026	0.000	36.573	0.006	0.006	0.000	0.000	0.000	0.000
35	C	45	PRO	0	-0.037	-0.007	39.644	-0.003	-0.003	0.000	0.000	0.000	0.000
36	C	46	ALA	0	0.033	0.003	41.568	0.001	0.001	0.000	0.000	0.000	0.000
37	C	47	SER	0	-0.010	-0.003	44.507	0.000	0.000	0.000	0.000	0.000	0.000
38	C	48	CYS	0	-0.073	-0.020	44.594	0.004	0.004	0.000	0.000	0.000	0.000
39	C	49	ALA	0	0.028	0.013	46.946	-0.003	-0.003	0.000	0.000	0.000	0.000
40	C	50	ASP	-1	-0.816	-0.890	46.301	0.004	0.004	0.000	0.000	0.000	0.000
41	C	51	THR	0	-0.009	-0.019	43.013	0.000	0.000	0.000	0.000	0.000	0.000
42	C	52	ALA	0	-0.011	0.004	40.215	0.003	0.003	0.000	0.000	0.000	0.000
43	C	53	THR	0	0.002	0.000	38.877	-0.005	-0.005	0.000	0.000	0.000	0.000
44	C	54	ASP	-1	-0.777	-0.882	35.857	-0.015	-0.015	0.000	0.000	0.000	0.000
45	C	55	LYS	1	0.819	0.895	32.672	0.026	0.026	0.000	0.000	0.000	0.000
46	C	56	VAL	0	0.072	0.045	33.336	-0.002	-0.002	0.000	0.000	0.000	0.000
47	C	57	LEU	0	0.049	0.026	27.170	0.009	0.009	0.000	0.000	0.000	0.000
48	C	58	ALA	0	-0.011	-0.010	29.353	0.008	0.008	0.000	0.000	0.000	0.000
49	C	59	ALA	0	-0.026	-0.014	31.333	0.011	0.011	0.000	0.000	0.000	0.000
50	C	60	GLU	-1	-0.789	-0.889	27.598	0.008	0.008	0.000	0.000	0.000	0.000
51	C	61	ARG	1	0.849	0.929	25.155	-0.128	-0.128	0.000	0.000	0.000	0.000
52	C	62	TYR	0	-0.031	-0.061	18.918	0.017	0.017	0.000	0.000	0.000	0.000
53	C	63	TYR	0	-0.030	-0.014	24.032	-0.007	-0.007	0.000	0.000	0.000	0.000
54	C	64	THR	0	-0.019	-0.020	21.672	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	65	ILE	0	-0.003	-0.002	24.299	-0.015	-0.015	0.000	0.000	0.000	0.000
56	C	66	LYS	1	0.855	0.909	24.906	-0.271	-0.271	0.000	0.000	0.000	0.000
57	C	67	LEU	0	-0.048	-0.024	24.626	-0.023	-0.023	0.000	0.000	0.000	0.000
58	C	68	ALA	0	0.026	0.014	26.193	-0.020	-0.020	0.000	0.000	0.000	0.000
59	C	69	SER	0	-0.005	-0.007	25.959	0.022	0.022	0.000	0.000	0.000	0.000
60	C	70	TRP	0	-0.023	-0.017	20.226	-0.008	-0.008	0.000	0.000	0.000	0.000
61	C	71	THR	0	0.014	-0.013	26.584	0.005	0.005	0.000	0.000	0.000	0.000
62	C	72	LYS	1	0.879	0.939	27.476	-0.283	-0.283	0.000	0.000	0.000	0.000
63	C	73	THR	0	-0.022	-0.005	29.569	-0.013	-0.013	0.000	0.000	0.000	0.000
64	C	74	GLN	0	0.015	0.036	28.539	0.001	0.001	0.000	0.000	0.000	0.000
65	C	75	GLU	-1	-0.808	-0.900	29.488	0.170	0.170	0.000	0.000	0.000	0.000
66	C	76	SER	0	-0.046	-0.047	27.744	0.004	0.004	0.000	0.000	0.000	0.000
67	C	77	PHE	0	0.000	-0.011	28.406	-0.015	-0.015	0.000	0.000	0.000	0.000
68	C	78	ASP	-1	-0.736	-0.818	29.967	0.167	0.167	0.000	0.000	0.000	0.000
69	C	79	HIS	0	-0.090	-0.068	28.759	0.014	0.014	0.000	0.000	0.000	0.000
70	C	80	ILE	0	0.012	0.022	28.178	-0.008	-0.008	0.000	0.000	0.000	0.000
71	C	81	ARG	1	0.750	0.834	28.711	-0.118	-0.118	0.000	0.000	0.000	0.000
72	C	82	VAL	0	0.004	-0.011	27.710	0.000	0.000	0.000	0.000	0.000	0.000
73	C	83	PRO	0	0.038	0.039	30.509	-0.003	-0.003	0.000	0.000	0.000	0.000
74	C	84	LEU	0	-0.040	-0.011	28.025	0.005	0.005	0.000	0.000	0.000	0.000
75	C	85	PRO	0	0.039	-0.007	32.688	-0.007	-0.007	0.000	0.000	0.000	0.000
76	C	86	HIS	0	-0.017	-0.022	33.790	0.009	0.009	0.000	0.000	0.000	0.000
77	C	87	ALA	0	0.006	0.018	30.901	0.001	0.001	0.000	0.000	0.000	0.000
78	C	88	LEU	0	-0.064	-0.030	28.246	0.008	0.008	0.000	0.000	0.000	0.000
79	C	89	ALA	0	0.044	0.019	32.754	-0.009	-0.009	0.000	0.000	0.000	0.000
80	C	90	GLY	0	0.036	0.027	35.671	-0.007	-0.007	0.000	0.000	0.000	0.000
81	C	91	GLU	-1	-0.889	-0.944	35.952	0.080	0.080	0.000	0.000	0.000	0.000
82	C	92	ASN	0	-0.033	-0.018	31.000	-0.008	-0.008	0.000	0.000	0.000	0.000
83	C	93	GLY	0	0.022	0.014	31.315	0.009	0.009	0.000	0.000	0.000	0.000
84	C	94	GLY	0	0.016	0.008	32.775	-0.008	-0.008	0.000	0.000	0.000	0.000
85	C	95	VAL	0	0.024	0.015	33.721	-0.006	-0.006	0.000	0.000	0.000	0.000
86	C	96	PHE	0	0.020	0.019	32.100	-0.009	-0.009	0.000	0.000	0.000	0.000
87	C	97	SER	0	0.000	-0.001	34.194	-0.009	-0.009	0.000	0.000	0.000	0.000
88	C	98	SER	0	-0.031	-0.034	36.429	-0.007	-0.007	0.000	0.000	0.000	0.000
89	C	99	THR	0	0.011	0.002	37.324	-0.007	-0.007	0.000	0.000	0.000	0.000
90	C	100	LEU	0	0.031	0.016	35.972	-0.005	-0.005	0.000	0.000	0.000	0.000
91	C	101	ARG	1	0.832	0.898	38.979	-0.073	-0.073	0.000	0.000	0.000	0.000
92	C	102	ARG	1	0.899	0.956	41.810	-0.047	-0.047	0.000	0.000	0.000	0.000
93	C	103	HIS	0	0.035	0.022	41.572	-0.009	-0.009	0.000	0.000	0.000	0.000
94	C	104	TYR	0	-0.067	-0.017	43.387	0.003	0.003	0.000	0.000	0.000	0.000
95	C	105	LEU	0	0.017	0.012	42.615	0.002	0.002	0.000	0.000	0.000	0.000
96	C	106	CYS	0	-0.047	-0.015	36.668	0.001	0.001	0.000	0.000	0.000	0.000
97	C	107	LYS	1	0.869	0.949	35.533	0.000	0.000	0.000	0.000	0.000	0.000
98	C	108	CYS	0	-0.016	-0.014	30.809	-0.004	-0.004	0.000	0.000	0.000	0.000
99	C	109	GLY	0	0.025	0.019	28.649	-0.001	-0.001	0.000	0.000	0.000	0.000
100	C	110	TRP	0	0.006	0.008	26.279	0.008	0.008	0.000	0.000	0.000	0.000
101	C	111	ARG	1	0.789	0.866	18.418	-0.021	-0.021	0.000	0.000	0.000	0.000
102	C	112	ILE	0	0.010	-0.010	21.052	0.007	0.007	0.000	0.000	0.000	0.000
103	C	113	GLN	0	0.012	0.019	13.615	0.031	0.031	0.000	0.000	0.000	0.000
104	C	114	VAL	0	0.011	0.003	17.884	-0.027	-0.027	0.000	0.000	0.000	0.000
105	C	115	GLN	0	-0.030	-0.042	16.112	0.045	0.045	0.000	0.000	0.000	0.000
106	C	116	CYS	0	-0.039	-0.021	16.457	-0.085	-0.085	0.000	0.000	0.000	0.000
107	C	117	ASN	0	0.020	0.003	15.189	0.087	0.087	0.000	0.000	0.000	0.000
108	C	118	ALA	0	0.034	0.008	15.939	-0.090	-0.090	0.000	0.000	0.000	0.000
109	C	119	SER	0	-0.032	-0.026	15.501	0.039	0.039	0.000	0.000	0.000	0.000
110	C	120	GLN	0	0.043	0.011	10.961	-0.033	-0.033	0.000	0.000	0.000	0.000
111	C	121	PHE	0	-0.012	0.006	15.738	-0.042	-0.042	0.000	0.000	0.000	0.000
112	C	122	HIS	0	-0.043	-0.004	18.621	-0.025	-0.025	0.000	0.000	0.000	0.000
113	C	123	ALA	0	0.003	0.004	18.802	0.048	0.048	0.000	0.000	0.000	0.000
114	C	124	GLY	0	0.061	0.017	20.172	-0.038	-0.038	0.000	0.000	0.000	0.000
115	C	125	SER	0	-0.065	-0.038	19.334	0.052	0.052	0.000	0.000	0.000	0.000
116	C	126	LEU	0	0.040	0.022	19.721	-0.048	-0.048	0.000	0.000	0.000	0.000
117	C	127	LEU	0	0.007	0.017	20.089	0.032	0.032	0.000	0.000	0.000	0.000
118	C	128	VAL	0	0.008	0.004	19.025	-0.005	-0.005	0.000	0.000	0.000	0.000
119	C	129	PHE	0	0.005	-0.019	21.491	-0.008	-0.008	0.000	0.000	0.000	0.000
120	C	130	MET	0	-0.008	0.031	24.110	0.009	0.009	0.000	0.000	0.000	0.000
121	C	131	ALA	0	0.016	0.000	26.439	-0.012	-0.012	0.000	0.000	0.000	0.000
122	C	132	PRO	0	-0.009	-0.006	29.990	0.003	0.003	0.000	0.000	0.000	0.000
123	C	133	GLU	-1	-0.836	-0.923	32.964	0.055	0.055	0.000	0.000	0.000	0.000
124	C	134	PHE	0	-0.029	0.000	31.848	0.002	0.002	0.000	0.000	0.000	0.000
125	C	135	ASP	-1	-0.691	-0.833	35.007	0.093	0.093	0.000	0.000	0.000	0.000
126	C	136	THR	0	0.004	-0.020	34.237	0.008	0.008	0.000	0.000	0.000	0.000
127	C	137	SER	0	-0.021	-0.014	36.787	0.002	0.002	0.000	0.000	0.000	0.000
128	C	138	ASN	0	0.034	0.023	39.533	0.002	0.002	0.000	0.000	0.000	0.000
129	C	139	HIS	1	0.848	0.920	39.118	-0.100	-0.100	0.000	0.000	0.000	0.000
130	C	140	SER	0	0.031	0.028	41.782	0.001	0.001	0.000	0.000	0.000	0.000
131	C	141	THR	0	-0.028	-0.020	43.528	-0.003	-0.003	0.000	0.000	0.000	0.000
132	C	142	GLU	-1	-0.836	-0.924	46.782	0.066	0.066	0.000	0.000	0.000	0.000
133	C	143	VAL	0	0.002	0.004	48.640	-0.004	-0.004	0.000	0.000	0.000	0.000
134	C	144	GLU	-1	-0.848	-0.929	48.102	0.060	0.060	0.000	0.000	0.000	0.000
135	C	145	PRO	0	-0.012	0.009	44.205	0.001	0.001	0.000	0.000	0.000	0.000
136	C	146	ARG	1	0.897	0.942	46.146	-0.062	-0.062	0.000	0.000	0.000	0.000
137	C	147	ALA	0	0.041	0.008	44.705	0.004	0.004	0.000	0.000	0.000	0.000
138	C	148	ASP	-1	-0.857	-0.916	43.292	0.079	0.079	0.000	0.000	0.000	0.000
139	C	149	THR	0	-0.056	-0.045	42.420	0.006	0.006	0.000	0.000	0.000	0.000
140	C	150	ALA	0	-0.011	0.008	41.599	0.004	0.004	0.000	0.000	0.000	0.000
141	C	151	PHE	0	0.005	0.014	37.936	0.004	0.004	0.000	0.000	0.000	0.000
142	C	152	LYS	1	0.898	0.931	36.502	-0.099	-0.099	0.000	0.000	0.000	0.000
143	C	153	VAL	0	0.015	0.005	30.767	0.001	0.001	0.000	0.000	0.000	0.000
144	C	154	ASP	-1	-0.781	-0.843	32.405	0.143	0.143	0.000	0.000	0.000	0.000
145	C	155	ALA	0	-0.029	-0.017	32.528	0.012	0.012	0.000	0.000	0.000	0.000
146	C	156	ASN	0	-0.008	-0.014	33.861	0.007	0.007	0.000	0.000	0.000	0.000
147	C	157	TRP	0	-0.012	-0.018	25.663	-0.003	-0.003	0.000	0.000	0.000	0.000
148	C	158	GLN	0	-0.034	0.000	32.696	-0.019	-0.019	0.000	0.000	0.000	0.000
149	C	159	LYS	1	0.816	0.871	33.478	-0.158	-0.158	0.000	0.000	0.000	0.000
150	C	160	HIS	1	0.883	0.930	33.154	-0.163	-0.163	0.000	0.000	0.000	0.000
151	C	161	ALA	0	0.007	0.017	35.100	-0.006	-0.006	0.000	0.000	0.000	0.000
152	C	162	GLN	0	0.004	-0.008	37.587	-0.005	-0.005	0.000	0.000	0.000	0.000
153	C	163	ILE	0	0.016	-0.008	34.583	-0.002	-0.002	0.000	0.000	0.000	0.000
154	C	164	LEU	0	-0.013	0.007	36.496	-0.004	-0.004	0.000	0.000	0.000	0.000
155	C	165	THR	0	0.001	0.008	39.284	-0.002	-0.002	0.000	0.000	0.000	0.000
156	C	166	GLY	0	0.049	0.021	41.199	-0.005	-0.005	0.000	0.000	0.000	0.000
157	C	167	HIS	0	-0.070	-0.036	42.230	0.003	0.003	0.000	0.000	0.000	0.000
158	C	168	ALA	0	0.065	0.037	44.124	-0.001	-0.001	0.000	0.000	0.000	0.000
159	C	169	TYR	0	-0.040	-0.030	42.771	0.002	0.002	0.000	0.000	0.000	0.000
160	C	170	VAL	0	0.010	0.006	48.821	-0.003	-0.003	0.000	0.000	0.000	0.000
161	C	171	ASN	0	0.074	0.042	51.231	0.001	0.001	0.000	0.000	0.000	0.000
162	C	172	THR	0	-0.001	-0.008	51.701	-0.002	-0.002	0.000	0.000	0.000	0.000
163	C	173	THR	0	0.009	-0.003	52.699	0.000	0.000	0.000	0.000	0.000	0.000
164	C	174	THR	0	-0.027	-0.020	55.032	-0.002	-0.002	0.000	0.000	0.000	0.000
165	C	175	LYS	1	0.832	0.906	45.951	-0.076	-0.076	0.000	0.000	0.000	0.000
166	C	176	VAL	0	0.013	0.018	51.473	0.001	0.001	0.000	0.000	0.000	0.000
167	C	177	ASN	0	-0.056	-0.021	53.478	-0.002	-0.002	0.000	0.000	0.000	0.000
168	C	178	VAL	0	-0.052	-0.026	49.527	-0.002	-0.002	0.000	0.000	0.000	0.000
169	C	179	PRO	0	0.006	0.012	49.192	0.003	0.003	0.000	0.000	0.000	0.000
170	C	180	LEU	0	-0.023	-0.020	43.643	0.003	0.003	0.000	0.000	0.000	0.000
171	C	181	ALA	0	-0.013	0.009	45.045	-0.003	-0.003	0.000	0.000	0.000	0.000
172	C	182	LEU	0	0.017	-0.015	43.820	0.002	0.002	0.000	0.000	0.000	0.000
173	C	183	ASN	0	-0.051	-0.015	40.606	-0.002	-0.002	0.000	0.000	0.000	0.000
174	C	184	HIS	0	-0.023	0.005	39.480	0.010	0.010	0.000	0.000	0.000	0.000
175	C	185	GLN	0	0.039	0.008	33.822	0.008	0.008	0.000	0.000	0.000	0.000
176	C	186	ASN	0	0.048	0.023	35.879	0.012	0.012	0.000	0.000	0.000	0.000
177	C	187	PHE	0	0.042	0.005	31.484	0.000	0.000	0.000	0.000	0.000	0.000
178	C	188	TRP	0	0.002	0.006	30.404	0.015	0.015	0.000	0.000	0.000	0.000
179	C	189	GLN	0	0.014	0.016	30.095	0.001	0.001	0.000	0.000	0.000	0.000
180	C	190	TRP	0	0.003	-0.005	27.948	0.000	0.000	0.000	0.000	0.000	0.000
181	C	191	THR	0	-0.029	-0.016	24.592	0.008	0.008	0.000	0.000	0.000	0.000
182	C	192	THR	0	-0.045	-0.040	25.687	-0.009	-0.009	0.000	0.000	0.000	0.000
183	C	193	TYR	0	0.043	0.038	27.270	-0.013	-0.013	0.000	0.000	0.000	0.000
184	C	194	PRO	0	-0.027	-0.004	24.083	0.007	0.007	0.000	0.000	0.000	0.000
185	C	195	HIS	1	0.869	0.929	21.156	-0.151	-0.151	0.000	0.000	0.000	0.000
186	C	196	GLN	0	0.000	-0.004	14.586	0.072	0.072	0.000	0.000	0.000	0.000
187	C	197	ILE	0	0.026	-0.002	16.927	-0.028	-0.028	0.000	0.000	0.000	0.000
188	C	198	LEU	0	0.003	0.026	15.079	0.058	0.058	0.000	0.000	0.000	0.000
189	C	199	ASN	0	0.007	-0.017	14.884	-0.068	-0.068	0.000	0.000	0.000	0.000
190	C	200	LEU	0	0.055	0.025	14.177	0.133	0.133	0.000	0.000	0.000	0.000
191	C	201	ARG	1	0.957	0.999	12.993	-0.669	-0.669	0.000	0.000	0.000	0.000
192	C	202	THR	0	-0.056	-0.028	10.417	0.058	0.058	0.000	0.000	0.000	0.000
193	C	203	ASN	0	-0.007	-0.014	9.336	0.390	0.390	0.000	0.000	0.000	0.000
194	C	204	THR	0	0.046	0.033	11.155	-0.074	-0.074	0.000	0.000	0.000	0.000
195	C	205	THR	0	0.008	0.015	12.137	-0.026	-0.026	0.000	0.000	0.000	0.000
196	C	206	CYS	0	-0.051	0.005	13.105	0.061	0.061	0.000	0.000	0.000	0.000
197	C	207	ASP	-1	-0.777	-0.860	13.245	0.542	0.542	0.000	0.000	0.000	0.000
198	C	208	LEU	0	0.001	-0.007	16.113	-0.050	-0.050	0.000	0.000	0.000	0.000
199	C	209	GLU	-1	-0.777	-0.882	19.517	-0.013	-0.013	0.000	0.000	0.000	0.000
200	C	210	VAL	0	0.016	0.025	22.275	-0.008	-0.008	0.000	0.000	0.000	0.000
201	C	211	PRO	0	-0.008	0.006	25.901	-0.001	-0.001	0.000	0.000	0.000	0.000
202	C	212	TYR	0	-0.007	-0.012	29.031	0.011	0.011	0.000	0.000	0.000	0.000
203	C	213	VAL	0	-0.019	-0.012	31.927	-0.009	-0.009	0.000	0.000	0.000	0.000
204	C	214	ASN	0	0.038	0.021	34.467	0.009	0.009	0.000	0.000	0.000	0.000
205	C	215	VAL	0	0.046	0.028	37.914	-0.006	-0.006	0.000	0.000	0.000	0.000
206	C	216	CYS	0	-0.015	0.000	40.938	-0.003	-0.003	0.000	0.000	0.000	0.000
207	C	217	PRO	0	0.028	0.014	40.303	0.002	0.002	0.000	0.000	0.000	0.000
208	C	218	THR	0	0.021	0.009	39.317	0.000	0.000	0.000	0.000	0.000	0.000
209	C	219	SER	0	0.044	0.025	38.969	-0.001	-0.001	0.000	0.000	0.000	0.000
210	C	220	SER	0	0.045	0.027	40.829	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	221	TRP	0	0.009	-0.015	38.797	0.006	0.006	0.000	0.000	0.000	0.000
212	C	222	THR	0	-0.032	-0.034	40.633	0.004	0.004	0.000	0.000	0.000	0.000
213	C	223	GLN	0	-0.021	0.011	43.291	0.000	0.000	0.000	0.000	0.000	0.000
214	C	224	HIS	0	-0.036	-0.034	38.604	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	225	ALA	0	0.009	0.015	35.891	0.001	0.001	0.000	0.000	0.000	0.000
216	C	226	ASN	0	-0.032	-0.007	33.990	0.009	0.009	0.000	0.000	0.000	0.000
217	C	227	TRP	0	-0.031	-0.027	28.771	0.002	0.002	0.000	0.000	0.000	0.000
218	C	228	THR	0	0.002	0.003	30.666	0.002	0.002	0.000	0.000	0.000	0.000
219	C	229	LEU	0	0.016	0.005	23.494	0.001	0.001	0.000	0.000	0.000	0.000
220	C	230	VAL	0	-0.022	-0.017	26.303	-0.003	-0.003	0.000	0.000	0.000	0.000
221	C	231	ILE	0	-0.019	-0.001	22.741	0.020	0.020	0.000	0.000	0.000	0.000
222	C	232	ALA	0	0.028	0.011	24.790	-0.017	-0.017	0.000	0.000	0.000	0.000
223	C	233	VAL	0	-0.014	0.012	24.370	0.024	0.024	0.000	0.000	0.000	0.000
224	C	234	LEU	0	-0.015	-0.008	21.978	-0.030	-0.030	0.000	0.000	0.000	0.000
225	C	235	THR	0	-0.049	-0.007	22.817	-0.010	-0.010	0.000	0.000	0.000	0.000
226	C	236	PRO	0	0.068	0.041	24.304	0.028	0.028	0.000	0.000	0.000	0.000
227	C	237	LEU	0	-0.012	0.006	22.440	0.015	0.015	0.000	0.000	0.000	0.000
228	C	238	GLN	0	-0.037	-0.030	23.910	-0.040	-0.040	0.000	0.000	0.000	0.000
229	C	239	TYR	0	0.053	0.002	23.201	0.027	0.027	0.000	0.000	0.000	0.000
230	C	240	SER	0	0.027	0.019	24.764	-0.032	-0.032	0.000	0.000	0.000	0.000
231	C	241	GLN	0	0.065	0.029	26.732	0.024	0.024	0.000	0.000	0.000	0.000
232	C	242	GLY	0	-0.006	0.006	27.916	0.003	0.003	0.000	0.000	0.000	0.000
233	C	243	SER	0	-0.038	-0.024	22.944	0.024	0.024	0.000	0.000	0.000	0.000
234	C	244	ALA	0	0.005	-0.006	21.772	-0.021	-0.021	0.000	0.000	0.000	0.000
235	C	245	THR	0	0.043	0.026	23.820	0.021	0.021	0.000	0.000	0.000	0.000
236	C	246	THR	0	0.002	0.011	25.571	-0.009	-0.009	0.000	0.000	0.000	0.000
237	C	247	ILE	0	0.015	0.017	20.529	0.037	0.037	0.000	0.000	0.000	0.000
238	C	248	GLU	-1	-0.787	-0.871	22.045	0.274	0.274	0.000	0.000	0.000	0.000
239	C	249	ILE	0	0.002	0.015	21.305	0.059	0.059	0.000	0.000	0.000	0.000
240	C	250	THR	0	0.009	0.005	20.695	-0.056	-0.056	0.000	0.000	0.000	0.000
241	C	251	ALA	0	0.026	0.017	21.045	0.033	0.033	0.000	0.000	0.000	0.000
242	C	252	SER	0	0.012	0.022	19.780	-0.020	-0.020	0.000	0.000	0.000	0.000
243	C	253	ILE	0	-0.007	0.000	21.496	0.001	0.001	0.000	0.000	0.000	0.000
244	C	254	GLN	0	0.045	0.022	21.604	-0.028	-0.028	0.000	0.000	0.000	0.000
245	C	255	PRO	0	0.001	0.019	25.281	-0.005	-0.005	0.000	0.000	0.000	0.000
246	C	256	VAL	0	-0.018	-0.015	24.992	-0.010	-0.010	0.000	0.000	0.000	0.000
247	C	257	LYS	1	0.830	0.883	27.703	0.018	0.018	0.000	0.000	0.000	0.000
248	C	258	PRO	0	-0.029	-0.014	30.424	-0.004	-0.004	0.000	0.000	0.000	0.000
249	C	259	VAL	0	-0.029	-0.012	33.227	-0.006	-0.006	0.000	0.000	0.000	0.000
250	C	260	PHE	0	-0.029	-0.025	35.144	0.006	0.006	0.000	0.000	0.000	0.000
251	C	261	ASN	0	0.013	-0.016	39.970	-0.004	-0.004	0.000	0.000	0.000	0.000
252	C	262	GLY	0	0.042	0.012	43.668	0.004	0.004	0.000	0.000	0.000	0.000
253	C	263	LEU	0	-0.023	-0.004	44.614	0.004	0.004	0.000	0.000	0.000	0.000
254	C	264	ARG	1	0.815	0.907	44.417	-0.039	-0.039	0.000	0.000	0.000	0.000
255	C	265	HIS	0	0.071	0.037	47.574	0.000	0.000	0.000	0.000	0.000	0.000
256	C	266	THR	0	-0.033	-0.034	44.858	0.001	0.001	0.000	0.000	0.000	0.000
257	C	267	VAL	0	0.003	0.015	43.665	-0.001	-0.001	0.000	0.000	0.000	0.000
258	C	268	VAL	0	0.048	0.037	45.264	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:11:SER)