FMO DATABASE

FMODB ID: G6491

Calculation Name: 5IP1-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IP1

Chain ID: C

ChEMBL ID:

UniProt ID: F4ZD19

Base Structure: X-ray

Registration Date: 2023-06-26

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	257
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3084869.135989
FMO2-HF: Nuclear repulsion	2983525.399417
FMO2-HF: Total energy	-101343.736572
FMO2-MP2: Total energy	-101636.750345

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:2:SER)

Summations of interaction energy for fragment #1(C:2: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.
-11.358	-6.134	0.481	-2.597	-3.105	-0.008

Interaction energy analysis for fragmet #1(C:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.005

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	4	VAL	0	0.012	0.009	3.820	0.968	2.701	-0.016	-0.896	-0.821	0.004
4	C	5	LYS	1	1.056	1.029	6.467	-1.029	-1.029	0.000	0.000	0.000	0.000
5	C	6	LEU	0	-0.001	-0.004	10.254	-0.063	-0.063	0.000	0.000	0.000	0.000
6	C	7	THR	0	-0.054	-0.047	11.945	0.032	0.032	0.000	0.000	0.000	0.000
7	C	8	LYS	1	1.004	0.996	13.302	-0.162	-0.162	0.000	0.000	0.000	0.000
8	C	9	GLU	-1	-0.862	-0.931	13.477	0.241	0.241	0.000	0.000	0.000	0.000
9	C	10	ASN	0	0.018	-0.002	9.008	0.074	0.074	0.000	0.000	0.000	0.000
10	C	11	ILE	0	-0.009	0.011	9.982	-0.177	-0.177	0.000	0.000	0.000	0.000
11	C	12	VAL	0	-0.001	-0.002	12.498	-0.077	-0.077	0.000	0.000	0.000	0.000
12	C	13	ALA	0	-0.013	0.015	9.100	-0.038	-0.038	0.000	0.000	0.000	0.000
13	C	14	LEU	0	-0.025	-0.019	8.157	-0.084	-0.084	0.000	0.000	0.000	0.000
14	C	15	LEU	0	-0.042	-0.016	9.958	-0.082	-0.082	0.000	0.000	0.000	0.000
15	C	16	THR	0	-0.071	-0.047	12.856	0.028	0.028	0.000	0.000	0.000	0.000
16	C	17	GLN	0	-0.049	-0.019	9.620	0.095	0.095	0.000	0.000	0.000	0.000
17	C	18	GLY	0	0.046	0.019	10.515	-0.076	-0.076	0.000	0.000	0.000	0.000
18	C	19	LYS	1	0.900	0.962	4.316	-1.176	-1.057	-0.001	-0.015	-0.102	0.000
19	C	20	ASP	-1	-0.866	-0.923	3.623	-2.986	-2.899	0.007	-0.083	-0.011	0.000
20	C	21	LEU	0	-0.067	-0.041	2.783	-3.905	-1.618	0.463	-1.135	-1.615	-0.010
21	C	22	GLU	-1	-0.837	-0.902	3.472	-4.812	-3.741	0.029	-0.459	-0.640	-0.002
22	C	23	PHE	0	-0.016	-0.023	5.097	0.653	0.580	-0.001	-0.009	0.084	0.000
23	C	24	GLU	-1	-0.959	-0.982	7.113	0.803	0.803	0.000	0.000	0.000	0.000
24	C	25	GLU	-1	-0.872	-0.919	8.822	0.330	0.330	0.000	0.000	0.000	0.000
25	C	26	ASN	0	-0.058	-0.035	10.305	-0.103	-0.103	0.000	0.000	0.000	0.000
26	C	27	GLN	0	-0.006	-0.016	13.855	-0.008	-0.008	0.000	0.000	0.000	0.000
27	C	28	ASN	0	-0.044	-0.022	16.588	-0.034	-0.034	0.000	0.000	0.000	0.000
28	C	29	LEU	0	0.005	0.014	18.996	0.002	0.002	0.000	0.000	0.000	0.000
29	C	30	VAL	0	-0.024	-0.022	20.134	-0.007	-0.007	0.000	0.000	0.000	0.000
30	C	31	ALA	0	-0.016	0.011	21.957	0.008	0.008	0.000	0.000	0.000	0.000
31	C	32	PHE	0	0.015	-0.006	25.549	0.011	0.011	0.000	0.000	0.000	0.000
32	C	33	ASN	0	0.076	0.045	26.939	0.003	0.003	0.000	0.000	0.000	0.000
33	C	34	PHE	0	0.023	-0.010	28.871	0.008	0.008	0.000	0.000	0.000	0.000
34	C	35	LYS	1	0.858	0.932	31.329	-0.052	-0.052	0.000	0.000	0.000	0.000
35	C	36	THR	0	0.024	-0.001	27.995	0.008	0.008	0.000	0.000	0.000	0.000
36	C	37	PHE	0	0.039	0.006	31.021	0.001	0.001	0.000	0.000	0.000	0.000
37	C	38	CYS	0	-0.067	-0.029	32.946	0.001	0.001	0.000	0.000	0.000	0.000
38	C	39	LEU	0	0.025	0.006	32.807	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	40	GLU	-1	-0.923	-0.934	30.660	0.081	0.081	0.000	0.000	0.000	0.000
40	C	41	ASN	0	-0.076	-0.054	34.869	-0.003	-0.003	0.000	0.000	0.000	0.000
41	C	42	LEU	0	-0.022	-0.016	38.269	-0.004	-0.004	0.000	0.000	0.000	0.000
42	C	43	ASP	-1	-0.831	-0.920	40.467	0.052	0.052	0.000	0.000	0.000	0.000
43	C	44	GLN	0	-0.034	0.002	41.163	-0.004	-0.004	0.000	0.000	0.000	0.000
44	C	45	ILE	0	-0.040	-0.032	42.313	-0.003	-0.003	0.000	0.000	0.000	0.000
45	C	46	LYS	1	0.883	0.931	43.846	-0.041	-0.041	0.000	0.000	0.000	0.000
46	C	47	LYS	1	0.864	0.940	45.656	-0.035	-0.035	0.000	0.000	0.000	0.000
47	C	48	MET	0	-0.053	-0.013	48.607	-0.002	-0.002	0.000	0.000	0.000	0.000
48	C	49	SER	0	0.061	0.024	50.397	0.000	0.000	0.000	0.000	0.000	0.000
49	C	50	ILE	0	0.104	0.048	52.327	-0.001	-0.001	0.000	0.000	0.000	0.000
50	C	51	ILE	0	0.062	0.020	54.008	-0.002	-0.002	0.000	0.000	0.000	0.000
51	C	52	SER	0	0.017	0.014	53.225	-0.001	-0.001	0.000	0.000	0.000	0.000
52	C	53	CYS	0	-0.031	0.000	50.076	-0.001	-0.001	0.000	0.000	0.000	0.000
53	C	54	LEU	0	0.040	0.025	51.340	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	55	THR	0	-0.021	-0.022	53.827	-0.002	-0.002	0.000	0.000	0.000	0.000
55	C	56	PHE	0	0.009	-0.002	45.829	-0.002	-0.002	0.000	0.000	0.000	0.000
56	C	57	LEU	0	-0.015	-0.013	48.228	-0.002	-0.002	0.000	0.000	0.000	0.000
57	C	58	LYS	1	0.908	0.968	51.072	-0.001	-0.001	0.000	0.000	0.000	0.000
58	C	59	ASN	0	-0.061	-0.030	53.669	-0.003	-0.003	0.000	0.000	0.000	0.000
59	C	60	ARG	1	0.878	0.930	43.529	0.013	0.013	0.000	0.000	0.000	0.000
60	C	61	GLN	0	0.039	0.000	49.396	0.002	0.002	0.000	0.000	0.000	0.000
61	C	62	SER	0	0.029	0.016	50.546	-0.002	-0.002	0.000	0.000	0.000	0.000
62	C	63	ILE	0	0.029	0.029	48.685	0.000	0.000	0.000	0.000	0.000	0.000
63	C	64	MET	0	-0.073	-0.020	43.049	-0.001	-0.001	0.000	0.000	0.000	0.000
64	C	65	LYS	1	0.922	0.947	47.091	0.014	0.014	0.000	0.000	0.000	0.000
65	C	66	VAL	0	0.013	0.006	49.266	-0.001	-0.001	0.000	0.000	0.000	0.000
66	C	67	ILE	0	-0.040	-0.022	44.126	0.000	0.000	0.000	0.000	0.000	0.000
67	C	68	LYS	1	0.868	0.926	42.345	0.022	0.022	0.000	0.000	0.000	0.000
68	C	69	GLN	0	-0.005	0.010	45.548	-0.003	-0.003	0.000	0.000	0.000	0.000
69	C	70	SER	0	0.030	0.016	45.459	-0.001	-0.001	0.000	0.000	0.000	0.000
70	C	71	ASP	-1	-0.835	-0.913	40.417	-0.003	-0.003	0.000	0.000	0.000	0.000
71	C	72	PHE	0	-0.011	0.014	43.307	0.003	0.003	0.000	0.000	0.000	0.000
72	C	73	THR	0	0.051	0.024	43.022	0.002	0.002	0.000	0.000	0.000	0.000
73	C	74	PHE	0	-0.034	-0.019	42.410	-0.001	-0.001	0.000	0.000	0.000	0.000
74	C	75	GLY	0	0.024	0.014	44.054	0.002	0.002	0.000	0.000	0.000	0.000
75	C	76	LYS	1	0.970	0.969	40.076	-0.054	-0.054	0.000	0.000	0.000	0.000
76	C	77	ILE	0	0.005	0.017	38.873	0.001	0.001	0.000	0.000	0.000	0.000
77	C	78	THR	0	0.004	-0.014	38.488	-0.003	-0.003	0.000	0.000	0.000	0.000
78	C	79	ILE	0	-0.105	-0.049	38.710	-0.001	-0.001	0.000	0.000	0.000	0.000
79	C	80	LYS	1	0.928	0.964	32.363	-0.009	-0.009	0.000	0.000	0.000	0.000
80	C	81	LYS	1	0.918	0.962	38.975	0.027	0.027	0.000	0.000	0.000	0.000
81	C	82	THR	0	-0.058	-0.054	34.524	0.002	0.002	0.000	0.000	0.000	0.000
82	C	83	SER	0	-0.040	-0.017	35.476	-0.003	-0.003	0.000	0.000	0.000	0.000
83	C	84	ASP	-1	-0.829	-0.894	31.308	-0.060	-0.060	0.000	0.000	0.000	0.000
84	C	85	ARG	1	0.928	0.954	24.319	0.081	0.081	0.000	0.000	0.000	0.000
85	C	86	ILE	0	-0.040	-0.018	31.090	0.007	0.007	0.000	0.000	0.000	0.000
86	C	87	GLY	0	0.050	0.022	28.131	-0.006	-0.006	0.000	0.000	0.000	0.000
87	C	88	ALA	0	-0.020	-0.024	26.475	-0.001	-0.001	0.000	0.000	0.000	0.000
88	C	89	THR	0	0.097	0.045	28.516	0.002	0.002	0.000	0.000	0.000	0.000
89	C	90	ASP	-1	-0.808	-0.877	30.884	0.011	0.011	0.000	0.000	0.000	0.000
90	C	91	MET	0	0.009	0.039	33.387	-0.004	-0.004	0.000	0.000	0.000	0.000
91	C	92	THR	0	0.037	0.008	35.181	-0.003	-0.003	0.000	0.000	0.000	0.000
92	C	93	PHE	0	0.103	0.033	38.019	0.002	0.002	0.000	0.000	0.000	0.000
93	C	94	ARG	1	0.936	0.956	38.085	0.030	0.030	0.000	0.000	0.000	0.000
94	C	95	ARG	1	0.829	0.935	30.742	0.001	0.001	0.000	0.000	0.000	0.000
95	C	96	LEU	0	0.079	0.042	38.425	0.003	0.003	0.000	0.000	0.000	0.000
96	C	97	ASP	-1	-0.788	-0.880	41.689	-0.005	-0.005	0.000	0.000	0.000	0.000
97	C	98	SER	0	-0.016	-0.025	39.355	0.000	0.000	0.000	0.000	0.000	0.000
98	C	99	LEU	0	0.020	0.019	38.154	0.001	0.001	0.000	0.000	0.000	0.000
99	C	100	ILE	0	0.001	0.005	41.702	0.002	0.002	0.000	0.000	0.000	0.000
100	C	101	ARG	1	0.780	0.877	44.106	0.005	0.005	0.000	0.000	0.000	0.000
101	C	102	VAL	0	-0.011	-0.017	40.251	0.000	0.000	0.000	0.000	0.000	0.000
102	C	103	ARG	1	0.882	0.926	43.691	-0.023	-0.023	0.000	0.000	0.000	0.000
103	C	104	LEU	0	-0.021	-0.018	45.927	0.001	0.001	0.000	0.000	0.000	0.000
104	C	105	VAL	0	0.022	0.007	45.267	0.000	0.000	0.000	0.000	0.000	0.000
105	C	106	GLU	-1	-0.779	-0.850	44.273	0.034	0.034	0.000	0.000	0.000	0.000
106	C	107	GLU	-1	-0.816	-0.889	47.618	0.026	0.026	0.000	0.000	0.000	0.000
107	C	108	THR	0	-0.106	-0.060	50.264	-0.001	-0.001	0.000	0.000	0.000	0.000
108	C	109	GLY	0	-0.010	-0.001	51.477	-0.001	-0.001	0.000	0.000	0.000	0.000
109	C	110	ASN	0	-0.006	0.004	52.375	0.000	0.000	0.000	0.000	0.000	0.000
110	C	111	SER	0	0.072	0.012	55.187	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	112	GLU	-1	-0.812	-0.895	58.563	0.014	0.014	0.000	0.000	0.000	0.000
112	C	113	ASN	0	-0.047	-0.041	54.146	-0.002	-0.002	0.000	0.000	0.000	0.000
113	C	114	LEU	0	-0.017	0.004	54.891	-0.002	-0.002	0.000	0.000	0.000	0.000
114	C	115	ASN	0	0.042	0.015	56.738	-0.003	-0.003	0.000	0.000	0.000	0.000
115	C	116	THR	0	-0.048	-0.018	58.498	-0.002	-0.002	0.000	0.000	0.000	0.000
116	C	117	ILE	0	-0.040	-0.045	52.868	-0.002	-0.002	0.000	0.000	0.000	0.000
117	C	118	LYS	1	0.852	0.932	56.879	-0.006	-0.006	0.000	0.000	0.000	0.000
118	C	119	SER	0	-0.007	-0.006	58.739	-0.002	-0.002	0.000	0.000	0.000	0.000
119	C	120	LYS	1	0.904	0.948	58.394	-0.007	-0.007	0.000	0.000	0.000	0.000
120	C	121	ILE	0	-0.024	-0.010	52.715	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	122	ALA	0	0.066	0.042	57.372	-0.002	-0.002	0.000	0.000	0.000	0.000
122	C	123	SER	0	-0.034	-0.020	59.991	-0.001	-0.001	0.000	0.000	0.000	0.000
123	C	124	HIS	0	-0.069	-0.031	53.683	-0.001	-0.001	0.000	0.000	0.000	0.000
124	C	125	PRO	0	0.053	0.011	55.962	0.000	0.000	0.000	0.000	0.000	0.000
125	C	126	LEU	0	-0.002	-0.009	50.277	-0.001	-0.001	0.000	0.000	0.000	0.000
126	C	127	ILE	0	0.014	0.018	53.521	-0.001	-0.001	0.000	0.000	0.000	0.000
127	C	128	GLN	0	-0.016	-0.009	56.041	-0.001	-0.001	0.000	0.000	0.000	0.000
128	C	129	ALA	0	-0.037	-0.004	55.518	-0.001	-0.001	0.000	0.000	0.000	0.000
129	C	130	TYR	0	-0.006	-0.039	48.650	-0.002	-0.002	0.000	0.000	0.000	0.000
130	C	131	GLY	0	0.037	0.045	55.699	0.000	0.000	0.000	0.000	0.000	0.000
131	C	132	LEU	0	-0.057	-0.038	53.408	0.000	0.000	0.000	0.000	0.000	0.000
132	C	133	PRO	0	0.034	0.004	57.414	0.001	0.001	0.000	0.000	0.000	0.000
133	C	134	LEU	0	-0.076	-0.035	56.326	0.001	0.001	0.000	0.000	0.000	0.000
134	C	135	ASP	-1	-0.871	-0.919	58.554	0.004	0.004	0.000	0.000	0.000	0.000
135	C	136	ASP	-1	-0.700	-0.853	55.392	0.006	0.006	0.000	0.000	0.000	0.000
136	C	137	ALA	0	0.019	0.006	53.441	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	138	LYS	1	0.838	0.909	50.129	-0.007	-0.007	0.000	0.000	0.000	0.000
138	C	139	SER	0	0.010	-0.005	51.689	-0.002	-0.002	0.000	0.000	0.000	0.000
139	C	140	VAL	0	0.037	0.014	53.613	-0.001	-0.001	0.000	0.000	0.000	0.000
140	C	141	ARG	1	0.876	0.929	48.129	-0.014	-0.014	0.000	0.000	0.000	0.000
141	C	142	LEU	0	0.007	0.002	48.153	-0.001	-0.001	0.000	0.000	0.000	0.000
142	C	143	ALA	0	0.008	0.008	50.021	-0.002	-0.002	0.000	0.000	0.000	0.000
143	C	144	ILE	0	-0.029	-0.007	47.654	-0.001	-0.001	0.000	0.000	0.000	0.000
144	C	145	MET	0	-0.020	-0.006	41.700	0.000	0.000	0.000	0.000	0.000	0.000
145	C	146	LEU	0	0.023	0.033	46.268	-0.003	-0.003	0.000	0.000	0.000	0.000
146	C	147	GLY	0	-0.006	0.000	47.122	0.001	0.001	0.000	0.000	0.000	0.000
147	C	148	GLY	0	-0.035	-0.012	44.055	0.000	0.000	0.000	0.000	0.000	0.000
148	C	149	SER	0	-0.032	-0.025	37.704	-0.006	-0.006	0.000	0.000	0.000	0.000
149	C	150	LEU	0	0.068	0.027	39.340	0.002	0.002	0.000	0.000	0.000	0.000
150	C	151	PRO	0	0.015	0.002	34.464	0.003	0.003	0.000	0.000	0.000	0.000
151	C	152	LEU	0	-0.061	-0.021	33.774	0.002	0.002	0.000	0.000	0.000	0.000
152	C	153	ILE	0	0.039	0.007	35.670	0.005	0.005	0.000	0.000	0.000	0.000
153	C	154	ALA	0	0.023	0.026	35.835	0.005	0.005	0.000	0.000	0.000	0.000
154	C	155	SER	0	0.009	0.004	31.984	0.002	0.002	0.000	0.000	0.000	0.000
155	C	156	VAL	0	-0.020	-0.010	33.903	0.008	0.008	0.000	0.000	0.000	0.000
156	C	157	ASP	-1	-0.730	-0.854	34.729	0.041	0.041	0.000	0.000	0.000	0.000
157	C	158	SER	0	-0.071	-0.029	37.386	-0.001	-0.001	0.000	0.000	0.000	0.000
158	C	159	PHE	0	0.043	0.011	39.188	-0.004	-0.004	0.000	0.000	0.000	0.000
159	C	160	GLU	-1	-0.770	-0.855	36.111	0.013	0.013	0.000	0.000	0.000	0.000
160	C	161	MET	0	0.002	-0.001	38.781	-0.005	-0.005	0.000	0.000	0.000	0.000
161	C	162	ILE	0	-0.010	-0.002	41.846	-0.003	-0.003	0.000	0.000	0.000	0.000
162	C	163	SER	0	-0.027	-0.028	39.524	-0.003	-0.003	0.000	0.000	0.000	0.000
163	C	164	VAL	0	-0.002	-0.006	38.677	-0.004	-0.004	0.000	0.000	0.000	0.000
164	C	165	VAL	0	-0.007	0.004	40.788	-0.003	-0.003	0.000	0.000	0.000	0.000
165	C	166	LEU	0	0.017	0.014	44.487	-0.002	-0.002	0.000	0.000	0.000	0.000
166	C	167	ALA	0	-0.019	-0.011	41.084	-0.002	-0.002	0.000	0.000	0.000	0.000
167	C	168	ILE	0	0.012	0.006	41.750	-0.003	-0.003	0.000	0.000	0.000	0.000
168	C	169	TYR	0	0.004	0.007	44.256	-0.003	-0.003	0.000	0.000	0.000	0.000
169	C	170	GLN	0	0.006	0.003	44.504	0.001	0.001	0.000	0.000	0.000	0.000
170	C	171	ASP	-1	-0.819	-0.886	43.527	-0.050	-0.050	0.000	0.000	0.000	0.000
171	C	172	ALA	0	-0.030	-0.008	45.598	-0.001	-0.001	0.000	0.000	0.000	0.000
172	C	173	LYS	1	0.888	0.929	48.583	0.024	0.024	0.000	0.000	0.000	0.000
173	C	174	TYR	0	0.017	0.014	47.808	0.001	0.001	0.000	0.000	0.000	0.000
174	C	175	LYS	1	0.854	0.917	49.820	0.036	0.036	0.000	0.000	0.000	0.000
175	C	176	ASP	-1	-0.801	-0.899	52.968	-0.026	-0.026	0.000	0.000	0.000	0.000
176	C	177	LEU	0	-0.038	-0.008	50.139	0.002	0.002	0.000	0.000	0.000	0.000
177	C	178	GLY	0	-0.049	-0.007	53.073	0.001	0.001	0.000	0.000	0.000	0.000
178	C	179	ILE	0	-0.047	-0.022	46.670	0.000	0.000	0.000	0.000	0.000	0.000
179	C	180	ASP	-1	-0.796	-0.902	48.819	-0.048	-0.048	0.000	0.000	0.000	0.000
180	C	181	PRO	0	0.021	-0.001	45.720	-0.001	-0.001	0.000	0.000	0.000	0.000
181	C	182	LYS	1	0.925	0.968	44.209	0.050	0.050	0.000	0.000	0.000	0.000
182	C	183	LYS	1	0.831	0.912	43.947	0.040	0.040	0.000	0.000	0.000	0.000
183	C	184	TYR	0	-0.061	-0.035	41.415	0.001	0.001	0.000	0.000	0.000	0.000
184	C	185	ASP	-1	-0.783	-0.874	39.313	-0.067	-0.067	0.000	0.000	0.000	0.000
185	C	186	THR	0	-0.026	-0.051	40.222	0.000	0.000	0.000	0.000	0.000	0.000
186	C	187	LYS	1	0.914	0.955	39.107	0.056	0.056	0.000	0.000	0.000	0.000
187	C	188	GLU	-1	-0.819	-0.899	34.642	-0.076	-0.076	0.000	0.000	0.000	0.000
188	C	189	ALA	0	-0.034	-0.016	35.877	0.001	0.001	0.000	0.000	0.000	0.000
189	C	190	LEU	0	0.021	0.005	37.131	0.003	0.003	0.000	0.000	0.000	0.000
190	C	191	GLY	0	0.074	0.044	34.734	0.002	0.002	0.000	0.000	0.000	0.000
191	C	192	LYS	1	0.799	0.892	32.340	0.071	0.071	0.000	0.000	0.000	0.000
192	C	193	VAL	0	-0.022	-0.011	32.728	0.004	0.004	0.000	0.000	0.000	0.000
193	C	194	CYS	0	-0.022	-0.011	33.931	0.006	0.006	0.000	0.000	0.000	0.000
194	C	195	THR	0	-0.006	-0.012	27.935	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	196	VAL	0	-0.030	-0.001	29.106	0.003	0.003	0.000	0.000	0.000	0.000
196	C	197	LEU	0	-0.063	-0.037	30.417	0.009	0.009	0.000	0.000	0.000	0.000
197	C	198	LYS	1	0.966	0.981	25.832	0.080	0.080	0.000	0.000	0.000	0.000
198	C	199	SER	0	-0.043	-0.022	25.984	-0.004	-0.004	0.000	0.000	0.000	0.000
199	C	200	LYS	1	0.750	0.884	26.192	-0.009	-0.009	0.000	0.000	0.000	0.000
200	C	201	ALA	0	0.035	0.018	28.059	-0.008	-0.008	0.000	0.000	0.000	0.000
201	C	202	PHE	0	-0.051	-0.040	29.657	0.004	0.004	0.000	0.000	0.000	0.000
202	C	203	GLU	-1	-0.876	-0.933	33.225	-0.004	-0.004	0.000	0.000	0.000	0.000
203	C	204	MET	0	-0.078	-0.047	35.132	0.003	0.003	0.000	0.000	0.000	0.000
204	C	205	ASN	0	0.083	0.040	38.422	-0.004	-0.004	0.000	0.000	0.000	0.000
205	C	206	GLU	-1	-0.872	-0.951	40.345	0.002	0.002	0.000	0.000	0.000	0.000
206	C	207	ASP	-1	-0.898	-0.942	43.299	0.016	0.016	0.000	0.000	0.000	0.000
207	C	208	GLN	0	-0.021	-0.033	39.641	-0.003	-0.003	0.000	0.000	0.000	0.000
208	C	209	VAL	0	0.020	0.010	42.402	-0.002	-0.002	0.000	0.000	0.000	0.000
209	C	210	LYS	1	0.921	0.960	44.713	-0.008	-0.008	0.000	0.000	0.000	0.000
210	C	211	LYS	1	0.891	0.950	42.481	-0.013	-0.013	0.000	0.000	0.000	0.000
211	C	212	GLY	0	-0.013	-0.018	45.598	-0.001	-0.001	0.000	0.000	0.000	0.000
212	C	213	LYS	1	0.980	0.977	46.388	0.008	0.008	0.000	0.000	0.000	0.000
213	C	214	GLU	-1	-0.811	-0.879	49.581	0.005	0.005	0.000	0.000	0.000	0.000
214	C	215	TYR	0	-0.016	-0.014	46.429	0.001	0.001	0.000	0.000	0.000	0.000
215	C	216	ALA	0	0.031	0.005	48.852	-0.001	-0.001	0.000	0.000	0.000	0.000
216	C	217	ALA	0	0.006	0.018	50.608	-0.001	-0.001	0.000	0.000	0.000	0.000
217	C	218	ILE	0	0.002	0.004	53.013	-0.001	-0.001	0.000	0.000	0.000	0.000
218	C	219	LEU	0	-0.022	-0.004	48.794	-0.001	-0.001	0.000	0.000	0.000	0.000
219	C	220	SER	0	-0.049	-0.028	53.276	-0.002	-0.002	0.000	0.000	0.000	0.000
220	C	221	SER	0	-0.072	-0.039	55.321	0.000	0.000	0.000	0.000	0.000	0.000
221	C	222	SER	0	-0.063	-0.015	55.500	0.000	0.000	0.000	0.000	0.000	0.000
222	C	223	ASN	0	-0.014	-0.013	57.719	-0.002	-0.002	0.000	0.000	0.000	0.000
223	C	224	PRO	0	-0.013	0.004	55.102	0.001	0.001	0.000	0.000	0.000	0.000
224	C	225	ASN	0	0.013	-0.003	57.552	-0.002	-0.002	0.000	0.000	0.000	0.000
225	C	226	ALA	0	-0.008	0.007	56.270	0.001	0.001	0.000	0.000	0.000	0.000
226	C	227	LYS	1	0.844	0.915	58.373	0.015	0.015	0.000	0.000	0.000	0.000
227	C	228	GLY	0	0.033	0.030	59.154	-0.001	-0.001	0.000	0.000	0.000	0.000
228	C	229	SER	0	-0.016	-0.024	60.159	0.002	0.002	0.000	0.000	0.000	0.000
229	C	230	VAL	0	0.111	0.051	62.127	-0.001	-0.001	0.000	0.000	0.000	0.000
230	C	231	ALA	0	0.014	0.004	65.062	0.000	0.000	0.000	0.000	0.000	0.000
231	C	232	MET	0	-0.041	-0.030	59.018	0.000	0.000	0.000	0.000	0.000	0.000
232	C	233	GLU	-1	-0.826	-0.923	64.608	-0.017	-0.017	0.000	0.000	0.000	0.000
233	C	234	HIS	0	-0.005	0.020	66.678	0.000	0.000	0.000	0.000	0.000	0.000
234	C	235	TYR	0	0.021	0.012	67.189	0.000	0.000	0.000	0.000	0.000	0.000
235	C	236	SER	0	-0.023	-0.011	65.652	-0.001	-0.001	0.000	0.000	0.000	0.000
236	C	237	GLU	-1	-0.928	-0.959	66.426	-0.022	-0.022	0.000	0.000	0.000	0.000
237	C	238	THR	0	0.030	-0.017	68.779	-0.001	-0.001	0.000	0.000	0.000	0.000
238	C	239	LEU	0	-0.005	-0.007	63.488	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	240	ASN	0	-0.005	-0.015	62.941	-0.003	-0.003	0.000	0.000	0.000	0.000
240	C	241	LYS	1	0.994	1.014	63.741	0.024	0.024	0.000	0.000	0.000	0.000
241	C	242	PHE	0	0.049	0.017	63.365	-0.001	-0.001	0.000	0.000	0.000	0.000
242	C	243	TYR	0	-0.017	-0.014	56.843	-0.002	-0.002	0.000	0.000	0.000	0.000
243	C	244	GLU	-1	-0.816	-0.897	59.704	-0.036	-0.036	0.000	0.000	0.000	0.000
244	C	245	MET	0	-0.041	-0.005	61.867	-0.001	-0.001	0.000	0.000	0.000	0.000
245	C	246	PHE	0	-0.034	-0.013	57.400	-0.001	-0.001	0.000	0.000	0.000	0.000
246	C	247	GLY	0	0.013	0.020	56.565	-0.002	-0.002	0.000	0.000	0.000	0.000
247	C	248	VAL	0	-0.068	-0.036	55.275	-0.001	-0.001	0.000	0.000	0.000	0.000
248	C	249	LYS	1	0.892	0.932	57.575	0.037	0.037	0.000	0.000	0.000	0.000
249	C	250	LYS	1	0.803	0.916	58.774	0.032	0.032	0.000	0.000	0.000	0.000
250	C	251	GLN	0	0.003	0.009	56.925	0.000	0.000	0.000	0.000	0.000	0.000
251	C	252	ALA	0	0.041	0.026	60.622	0.001	0.001	0.000	0.000	0.000	0.000
252	C	253	LYS	1	0.970	0.984	62.833	0.020	0.020	0.000	0.000	0.000	0.000
253	C	254	LEU	0	0.003	-0.001	63.886	0.001	0.001	0.000	0.000	0.000	0.000
254	C	255	ALA	0	0.001	-0.006	66.048	0.001	0.001	0.000	0.000	0.000	0.000
255	C	256	GLU	-1	-0.973	-0.980	62.732	-0.023	-0.023	0.000	0.000	0.000	0.000
256	C	257	LEU	0	0.018	0.013	67.445	0.001	0.001	0.000	0.000	0.000	0.000
257	C	258	ALA	0	-0.013	0.004	68.449	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:SER)