FMO DATABASE

FMODB ID: 947N2

Calculation Name: 1T5O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T5O

Chain ID: A

ChEMBL ID:

UniProt ID: O29877

Base Structure: X-ray

Registration Date: 2023-06-22

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	340
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5253765.962914
FMO2-HF: Nuclear repulsion	5122012.420581
FMO2-HF: Total energy	-131753.542333
FMO2-MP2: Total energy	-132139.988996

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:2:SER)

Summations of interaction energy for fragment #1(A: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.
-4.039	1.004	0.781	-2.593	-3.231	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.010

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	4	ARG	1	0.956	0.992	3.612	-0.964	1.684	-0.002	-1.474	-1.172	0.005
4	A	5	SER	0	-0.049	-0.064	6.254	0.016	0.016	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.031	-0.017	8.086	0.130	0.130	0.000	0.000	0.000	0.000
6	A	7	PHE	0	-0.062	-0.038	8.566	-0.072	-0.072	0.000	0.000	0.000	0.000
7	A	8	TRP	0	0.033	0.018	12.173	0.056	0.056	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.918	-0.955	11.844	-0.350	-0.350	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.992	-0.989	14.307	-0.083	-0.083	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.031	0.010	17.725	0.017	0.017	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.027	-0.009	15.101	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.923	0.979	12.174	0.269	0.269	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.039	-0.002	11.472	-0.064	-0.064	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.026	0.015	5.407	0.081	0.081	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.847	-0.935	9.932	-0.249	-0.249	0.000	0.000	0.000	0.000
16	A	17	GLN	0	0.085	0.029	10.872	0.058	0.058	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.134	-0.059	12.894	0.035	0.035	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.875	0.939	13.976	0.183	0.183	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.019	0.042	9.296	0.035	0.035	0.000	0.000	0.000	0.000
20	A	21	PRO	0	-0.041	-0.044	12.637	0.019	0.019	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.978	-0.985	13.229	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.840	0.890	13.249	0.116	0.116	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.049	0.041	5.714	-0.080	-0.080	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.841	-0.917	10.235	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.011	0.024	8.706	-0.080	-0.080	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.046	-0.020	11.550	0.077	0.077	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.864	-0.952	14.608	-0.236	-0.236	0.000	0.000	0.000	0.000
28	A	29	CYS	0	-0.095	-0.015	17.155	0.021	0.021	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.921	0.943	19.556	0.130	0.130	0.000	0.000	0.000	0.000
30	A	31	ASN	0	-0.002	-0.005	22.576	0.007	0.007	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.042	0.006	23.584	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.960	-0.984	24.613	-0.114	-0.114	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.884	-0.943	21.706	-0.149	-0.149	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.038	0.020	18.326	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.000	-0.001	20.883	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.911	-0.970	23.228	-0.157	-0.157	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.000	0.007	17.637	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.006	-0.006	18.949	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.866	0.934	20.278	0.137	0.137	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.889	0.952	18.819	0.207	0.207	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.060	-0.026	18.258	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.023	-0.010	15.651	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.052	0.032	13.662	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.778	0.869	12.586	0.615	0.615	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.045	0.023	14.102	-0.061	-0.061	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.024	0.005	15.964	0.006	0.006	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.028	0.015	13.974	0.024	0.024	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.047	0.043	13.011	0.015	0.015	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.020	-0.029	14.408	0.034	0.034	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.939	-0.959	17.966	-0.246	-0.246	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.041	0.014	14.961	0.028	0.028	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.020	-0.013	17.014	0.019	0.019	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.004	-0.015	18.031	0.027	0.027	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.003	0.005	19.781	0.021	0.021	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.060	-0.001	14.022	0.031	0.031	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.022	0.011	19.744	0.018	0.018	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.032	0.005	22.271	0.019	0.019	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.026	0.011	21.565	0.015	0.015	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.037	-0.016	20.917	0.013	0.013	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.018	0.006	23.432	0.016	0.016	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.037	-0.026	26.685	0.012	0.012	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.777	0.868	23.085	0.144	0.144	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.815	-0.888	26.593	-0.117	-0.117	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.880	0.934	27.705	0.080	0.080	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.932	-0.969	30.846	-0.051	-0.051	0.000	0.000	0.000	0.000
66	A	67	PHE	0	-0.005	0.002	31.265	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.013	-0.002	35.172	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.835	-0.923	38.177	-0.051	-0.051	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.017	0.009	35.522	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.877	-0.936	36.819	-0.062	-0.062	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.943	-0.975	38.277	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.036	-0.012	30.987	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.779	0.863	33.809	0.068	0.068	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.976	-0.977	34.684	-0.070	-0.070	0.000	0.000	0.000	0.000
75	A	76	HIS	0	-0.065	-0.047	30.014	0.002	0.002	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.013	0.011	28.729	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.942	0.975	30.973	0.072	0.072	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.962	1.010	33.178	0.075	0.075	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.015	0.011	28.285	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.000	-0.010	28.241	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.920	-0.955	29.234	-0.110	-0.110	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.048	-0.030	26.758	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.053	0.036	23.572	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.021	0.020	26.342	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.096	-0.066	27.947	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.071	-0.037	25.097	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.889	0.933	22.229	0.222	0.222	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.050	0.026	27.427	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.009	-0.001	28.868	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.018	0.009	23.779	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.064	0.026	25.480	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	ASN	0	0.011	-0.004	20.610	0.007	0.007	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.028	0.035	21.997	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.004	-0.009	22.890	0.007	0.007	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.015	-0.015	23.324	0.009	0.009	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.043	0.024	21.985	0.006	0.006	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.058	-0.007	22.834	0.008	0.008	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.948	-0.995	25.503	-0.124	-0.124	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.959	0.994	22.745	0.197	0.197	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.015	0.027	23.595	0.007	0.007	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.009	-0.005	25.607	0.012	0.012	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.047	-0.019	29.017	0.011	0.011	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.006	0.000	27.193	0.010	0.010	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.057	0.028	28.107	0.009	0.009	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.045	-0.039	29.719	0.010	0.010	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.892	0.955	31.633	0.102	0.102	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.026	0.001	32.794	0.004	0.004	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.914	-0.962	33.531	-0.053	-0.053	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.011	0.014	34.430	0.003	0.003	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.051	0.008	32.282	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.951	-0.979	29.791	-0.060	-0.060	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.867	-0.925	29.240	-0.067	-0.067	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.022	0.001	29.284	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.959	0.988	26.887	0.069	0.069	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.900	-0.953	23.703	-0.127	-0.127	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.022	-0.012	24.522	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.025	0.001	25.360	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.008	-0.016	18.400	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.995	1.005	20.333	0.086	0.086	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.939	-0.969	21.082	-0.171	-0.171	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.009	-0.019	19.299	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.935	-0.979	16.113	-0.275	-0.275	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.884	0.957	16.523	0.134	0.134	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.009	-0.007	17.965	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.020	-0.012	13.322	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.900	-0.945	13.190	-0.354	-0.354	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.878	-0.975	14.306	-0.204	-0.204	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.799	-0.925	12.683	-0.521	-0.521	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.036	-0.009	9.065	-0.030	-0.030	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.949	-0.952	11.558	-0.216	-0.216	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.860	0.919	14.203	0.345	0.345	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.018	-0.008	10.781	0.073	0.073	0.000	0.000	0.000	0.000
133	A	134	ARG	1	1.009	1.017	9.266	0.266	0.266	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.925	0.981	12.452	0.191	0.191	0.000	0.000	0.000	0.000
135	A	136	MET	0	-0.062	-0.025	15.272	0.009	0.009	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.008	0.005	13.280	0.016	0.016	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.908	-0.954	14.313	-0.104	-0.104	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.101	-0.048	16.483	0.031	0.031	0.000	0.000	0.000	0.000
139	A	140	GLY	0	-0.007	-0.022	17.775	0.017	0.017	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.020	0.017	15.612	0.008	0.008	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.970	-0.990	17.471	-0.072	-0.072	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.133	-0.063	20.494	0.015	0.015	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.002	-0.005	16.179	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.875	-0.927	20.311	-0.090	-0.090	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.871	-0.933	20.327	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.014	-0.022	20.312	0.006	0.006	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.793	-0.898	20.108	-0.125	-0.125	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.113	-0.031	19.455	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.052	-0.004	16.984	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.025	-0.003	18.311	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	152	THR	0	-0.009	-0.017	15.077	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	153	TYR	0	0.021	-0.029	18.219	0.033	0.033	0.000	0.000	0.000	0.000
153	A	154	CYS	0	-0.062	-0.011	17.946	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	155	ASN	0	0.020	-0.027	10.969	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.012	0.013	13.923	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.063	0.020	9.761	0.020	0.020	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.814	0.897	3.042	3.449	4.873	0.768	-0.652	-1.541	-0.004
158	A	159	LEU	0	-0.017	-0.004	6.970	0.120	0.120	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.080	-0.022	8.942	0.144	0.144	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.033	-0.016	9.962	0.098	0.098	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.020	0.042	9.584	-0.075	-0.075	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.806	-0.932	4.517	-0.777	-0.848	-0.001	-0.013	0.086	0.000
163	A	164	TRP	0	-0.050	-0.001	5.571	0.018	0.018	0.000	0.000	0.000	0.000
164	A	165	GLY	0	-0.026	-0.014	7.027	-0.136	-0.136	0.000	0.000	0.000	0.000
165	A	166	THR	0	0.042	0.009	9.879	0.079	0.079	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.002	-0.015	13.477	0.012	0.012	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.008	-0.006	9.925	0.032	0.032	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.054	0.043	9.456	-0.109	-0.109	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.045	-0.024	10.493	0.068	0.068	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.007	0.005	11.433	0.053	0.053	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.777	0.868	4.845	2.662	2.662	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.042	0.016	9.591	0.087	0.087	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.017	0.016	12.140	0.077	0.077	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.010	-0.004	10.711	0.053	0.053	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.969	-0.976	10.553	0.041	0.041	0.000	0.000	0.000	0.000
176	A	177	GLN	0	-0.059	-0.037	12.218	0.053	0.053	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.046	-0.023	14.982	0.023	0.023	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.778	0.913	16.382	0.116	0.116	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.917	-0.961	16.056	-0.058	-0.058	0.000	0.000	0.000	0.000
180	A	181	ILE	0	0.002	0.009	14.684	-0.024	-0.024	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.858	0.949	15.282	0.066	0.066	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.005	-0.005	13.468	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.032	-0.012	16.533	0.025	0.025	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.029	-0.004	16.086	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	186	CYS	0	-0.042	0.003	18.224	0.037	0.037	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.862	-0.952	19.729	-0.183	-0.183	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.074	-0.041	20.119	-0.033	-0.033	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.841	0.948	22.119	0.137	0.137	0.000	0.000	0.000	0.000
189	A	190	PRO	0	-0.014	-0.020	24.818	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.026	-0.007	20.919	0.002	0.002	0.000	0.000	0.000	0.000
191	A	192	ASN	0	-0.066	-0.018	19.911	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	GLN	0	0.047	0.006	16.451	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.058	0.042	15.432	-0.060	-0.060	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.020	-0.014	15.855	-0.033	-0.033	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.867	0.942	15.516	0.294	0.294	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.019	-0.011	11.805	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	198	THR	0	0.009	0.003	10.808	-0.151	-0.151	0.000	0.000	0.000	0.000
198	A	199	CYS	0	-0.005	0.005	11.356	-0.056	-0.056	0.000	0.000	0.000	0.000
199	A	200	TRP	0	0.065	0.038	5.311	-0.122	-0.122	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.721	-0.860	6.422	-1.548	-1.548	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.005	0.008	6.654	-0.394	-0.394	0.000	0.000	0.000	0.000
202	A	203	MET	0	-0.035	-0.020	8.836	0.101	0.101	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.988	-0.980	4.228	0.554	0.608	-0.001	-0.022	-0.031	0.000
204	A	205	ASP	-1	-0.785	-0.887	3.578	-6.876	-5.888	0.017	-0.432	-0.573	-0.003
205	A	206	GLY	0	-0.040	-0.009	5.796	0.298	0.298	0.000	0.000	0.000	0.000
206	A	207	ILE	0	-0.019	-0.008	8.325	0.012	0.012	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.882	-0.932	11.147	-0.060	-0.060	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.001	-0.013	13.436	-0.054	-0.054	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.070	-0.024	15.693	0.054	0.054	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.029	-0.017	18.504	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	212	ILE	0	-0.013	-0.001	20.153	0.031	0.031	0.000	0.000	0.000	0.000
212	A	213	THR	0	0.004	-0.026	22.882	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.686	-0.868	23.831	-0.191	-0.191	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.015	-0.014	25.876	0.003	0.003	0.000	0.000	0.000	0.000
215	A	216	MET	0	-0.043	0.010	26.700	0.007	0.007	0.000	0.000	0.000	0.000
216	A	217	VAL	0	0.088	0.037	25.100	0.004	0.004	0.000	0.000	0.000	0.000
217	A	218	GLY	0	-0.012	0.001	27.417	0.004	0.004	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.016	-0.014	29.812	0.005	0.005	0.000	0.000	0.000	0.000
219	A	220	VAL	0	0.034	0.010	25.357	0.007	0.007	0.000	0.000	0.000	0.000
220	A	221	MET	0	0.001	0.030	25.987	0.005	0.005	0.000	0.000	0.000	0.000
221	A	222	GLN	0	-0.027	0.007	29.478	0.006	0.006	0.000	0.000	0.000	0.000
222	A	223	LYS	1	0.842	0.902	30.425	0.061	0.061	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.013	0.017	30.016	0.005	0.005	0.000	0.000	0.000	0.000
224	A	225	MET	0	-0.065	-0.034	25.231	0.004	0.004	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.010	-0.013	23.137	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.779	-0.866	23.038	-0.090	-0.090	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.788	0.878	21.451	0.128	0.128	0.000	0.000	0.000	0.000
228	A	229	VAL	0	-0.039	0.000	21.433	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	230	ILE	0	0.031	0.026	16.875	0.009	0.009	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.034	-0.004	18.124	-0.033	-0.033	0.000	0.000	0.000	0.000
231	A	232	GLY	0	0.031	0.015	17.703	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.034	-0.033	18.442	0.033	0.033	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.883	-0.948	20.461	-0.297	-0.297	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.894	0.940	22.566	0.166	0.166	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.029	0.010	23.391	0.006	0.006	0.000	0.000	0.000	0.000
236	A	237	VAL	0	-0.030	-0.006	27.258	0.004	0.004	0.000	0.000	0.000	0.000
237	A	238	ARG	1	0.883	0.928	31.039	0.094	0.094	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.829	-0.897	33.631	-0.105	-0.105	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.044	-0.042	31.098	0.002	0.002	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.045	0.031	24.460	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	242	PHE	0	-0.009	-0.001	26.936	0.007	0.007	0.000	0.000	0.000	0.000
242	A	243	ASN	0	0.035	0.007	20.445	-0.028	-0.028	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.956	0.985	21.187	0.264	0.264	0.000	0.000	0.000	0.000
244	A	245	ILE	0	-0.011	0.007	23.494	0.003	0.003	0.000	0.000	0.000	0.000
245	A	246	GLY	0	-0.022	-0.020	25.550	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	247	THR	0	0.017	0.009	23.588	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	248	TYR	0	0.001	0.009	25.421	0.009	0.009	0.000	0.000	0.000	0.000
248	A	249	THR	0	0.011	0.007	28.920	0.010	0.010	0.000	0.000	0.000	0.000
249	A	250	VAL	0	0.020	0.009	24.065	0.009	0.009	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.033	-0.026	27.324	0.010	0.010	0.000	0.000	0.000	0.000
251	A	252	VAL	0	-0.036	-0.011	28.524	0.009	0.009	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.017	-0.008	29.647	0.008	0.008	0.000	0.000	0.000	0.000
253	A	254	ALA	0	0.060	0.012	27.321	0.007	0.007	0.000	0.000	0.000	0.000
254	A	255	LYS	1	0.873	0.950	29.420	0.105	0.105	0.000	0.000	0.000	0.000
255	A	256	HIS	0	-0.033	-0.014	32.225	0.005	0.005	0.000	0.000	0.000	0.000
256	A	257	HIS	0	-0.071	-0.040	31.284	0.012	0.012	0.000	0.000	0.000	0.000
257	A	258	ASN	0	-0.072	-0.025	32.322	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	ILE	0	0.005	-0.003	26.085	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	PRO	0	-0.026	-0.003	25.266	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	261	PHE	0	0.045	0.012	24.509	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	262	TYR	0	0.020	-0.003	21.073	0.012	0.012	0.000	0.000	0.000	0.000
262	A	263	VAL	0	-0.005	0.004	21.111	-0.015	-0.015	0.000	0.000	0.000	0.000
263	A	264	ALA	0	-0.012	0.003	16.786	0.015	0.015	0.000	0.000	0.000	0.000
264	A	265	ALA	0	-0.003	-0.029	18.281	-0.026	-0.026	0.000	0.000	0.000	0.000
265	A	266	PRO	0	0.040	0.022	17.590	0.023	0.023	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.919	0.943	20.001	0.151	0.151	0.000	0.000	0.000	0.000
267	A	268	ALA	0	-0.048	-0.028	21.630	0.011	0.011	0.000	0.000	0.000	0.000
268	A	269	THR	0	0.001	0.015	20.961	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	270	PHE	0	-0.061	-0.033	23.332	0.012	0.012	0.000	0.000	0.000	0.000
270	A	271	ASP	-1	-0.880	-0.947	26.649	-0.137	-0.137	0.000	0.000	0.000	0.000
271	A	272	TRP	0	0.044	-0.005	29.846	0.005	0.005	0.000	0.000	0.000	0.000
272	A	273	GLU	-1	-0.898	-0.945	32.314	-0.090	-0.090	0.000	0.000	0.000	0.000
273	A	274	ARG	1	0.850	0.940	33.285	0.112	0.112	0.000	0.000	0.000	0.000
274	A	275	THR	0	-0.023	-0.011	34.633	0.001	0.001	0.000	0.000	0.000	0.000
275	A	276	ALA	0	0.042	-0.009	34.002	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	277	LYS	1	0.924	0.963	34.961	0.082	0.082	0.000	0.000	0.000	0.000
277	A	278	ASP	-1	-0.911	-0.959	35.890	-0.094	-0.094	0.000	0.000	0.000	0.000
278	A	279	VAL	0	-0.067	-0.019	30.997	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.002	0.006	34.024	0.004	0.004	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.047	-0.022	30.494	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.846	-0.899	27.961	-0.160	-0.160	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.840	-0.926	31.025	-0.117	-0.117	0.000	0.000	0.000	0.000
283	A	284	ARG	1	0.834	0.898	25.374	0.176	0.176	0.000	0.000	0.000	0.000
284	A	285	PRO	0	0.030	0.005	28.279	0.011	0.011	0.000	0.000	0.000	0.000
285	A	286	ARG	1	0.896	0.918	30.737	0.078	0.078	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.949	-0.987	29.867	-0.106	-0.106	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.832	-0.920	26.228	-0.166	-0.166	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.013	-0.015	28.652	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	290	ILE	0	-0.099	-0.038	31.337	0.007	0.007	0.000	0.000	0.000	0.000
290	A	291	PHE	0	-0.015	-0.017	30.549	0.011	0.011	0.000	0.000	0.000	0.000
291	A	292	CYM	-1	-0.821	-0.898	26.688	-0.130	-0.130	0.000	0.000	0.000	0.000
292	A	293	GLY	0	0.042	0.041	25.973	0.009	0.009	0.000	0.000	0.000	0.000
293	A	294	LYS	1	0.942	0.953	26.830	0.054	0.054	0.000	0.000	0.000	0.000
294	A	295	ARG	1	0.881	0.943	30.128	0.064	0.064	0.000	0.000	0.000	0.000
295	A	296	GLN	0	-0.024	-0.012	31.865	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	297	ILE	0	-0.025	-0.021	30.276	0.006	0.006	0.000	0.000	0.000	0.000
297	A	298	ALA	0	0.019	0.022	34.303	0.001	0.001	0.000	0.000	0.000	0.000
298	A	299	PRO	0	0.009	0.003	36.981	0.002	0.002	0.000	0.000	0.000	0.000
299	A	300	LEU	0	0.079	0.035	37.835	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	301	ASN	0	-0.017	-0.003	39.343	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	302	VAL	0	-0.001	0.019	37.854	0.002	0.002	0.000	0.000	0.000	0.000
302	A	303	LYS	1	0.979	0.989	39.358	0.073	0.073	0.000	0.000	0.000	0.000
303	A	304	VAL	0	-0.013	-0.010	33.655	0.001	0.001	0.000	0.000	0.000	0.000
304	A	305	TYR	0	-0.068	-0.016	35.349	0.002	0.002	0.000	0.000	0.000	0.000
305	A	306	ASN	0	-0.059	-0.051	28.805	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	307	PRO	0	0.057	0.051	30.861	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	308	ALA	0	0.025	-0.001	26.499	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	309	PHE	0	-0.050	-0.030	23.435	-0.013	-0.013	0.000	0.000	0.000	0.000
309	A	310	ASP	-1	-0.780	-0.890	27.614	-0.150	-0.150	0.000	0.000	0.000	0.000
310	A	311	PRO	0	-0.003	0.004	28.354	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	312	THR	0	0.026	0.008	27.793	0.006	0.006	0.000	0.000	0.000	0.000
312	A	313	PRO	0	0.016	0.017	29.848	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	314	LEU	0	0.049	0.007	28.889	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.960	-0.967	31.459	-0.088	-0.088	0.000	0.000	0.000	0.000
315	A	316	ASN	0	-0.081	-0.052	30.369	0.010	0.010	0.000	0.000	0.000	0.000
316	A	317	VAL	0	-0.003	0.011	25.928	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	318	THR	0	-0.023	0.013	26.647	0.008	0.008	0.000	0.000	0.000	0.000
318	A	319	ALA	0	0.005	-0.010	25.116	0.010	0.010	0.000	0.000	0.000	0.000
319	A	320	LEU	0	-0.016	0.003	23.716	-0.013	-0.013	0.000	0.000	0.000	0.000
320	A	321	ILE	0	0.032	0.030	18.245	0.014	0.014	0.000	0.000	0.000	0.000
321	A	322	THR	0	0.016	-0.002	19.860	-0.019	-0.019	0.000	0.000	0.000	0.000
322	A	323	GLU	-1	-0.759	-0.893	18.345	-0.228	-0.228	0.000	0.000	0.000	0.000
323	A	324	TYR	0	-0.092	-0.062	19.692	0.027	0.027	0.000	0.000	0.000	0.000
324	A	325	GLY	0	0.019	0.016	22.145	0.019	0.019	0.000	0.000	0.000	0.000
325	A	326	VAL	0	0.011	0.014	22.206	-0.013	-0.013	0.000	0.000	0.000	0.000
326	A	327	ILE	0	-0.064	-0.028	24.314	0.016	0.016	0.000	0.000	0.000	0.000
327	A	328	TYR	0	0.069	0.028	27.002	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	329	PRO	0	0.010	0.030	29.965	0.004	0.004	0.000	0.000	0.000	0.000
329	A	330	PRO	0	0.004	0.000	33.082	0.003	0.003	0.000	0.000	0.000	0.000
330	A	331	TYR	0	0.049	-0.018	28.698	0.000	0.000	0.000	0.000	0.000	0.000
331	A	332	GLU	-1	-0.896	-0.946	32.958	-0.094	-0.094	0.000	0.000	0.000	0.000
332	A	333	VAL	0	-0.038	-0.010	35.869	0.002	0.002	0.000	0.000	0.000	0.000
333	A	334	ASN	0	-0.055	-0.068	31.423	0.004	0.004	0.000	0.000	0.000	0.000
334	A	335	VAL	0	0.044	0.042	28.900	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	336	PRO	0	-0.014	-0.010	30.309	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	337	LYS	1	0.959	0.989	32.462	0.080	0.080	0.000	0.000	0.000	0.000
337	A	338	VAL	0	-0.011	-0.009	26.504	0.003	0.003	0.000	0.000	0.000	0.000
338	A	339	LEU	0	0.001	0.014	25.025	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	340	LYS	1	0.880	0.952	28.150	0.101	0.101	0.000	0.000	0.000	0.000
340	A	341	PHE	0	0.012	0.016	29.238	0.003	0.003	0.000	0.000	0.000	0.000

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