FMO DATABASE

FMODB ID: 4JQQN

Calculation Name: 1TWD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TWD

Chain ID: A

ChEMBL ID:

UniProt ID: P67825

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2757220.74458
FMO2-HF: Nuclear repulsion	2666501.80258
FMO2-HF: Total energy	-90718.942
FMO2-MP2: Total energy	-90976.14669

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:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-4.816	2.157	7.163	-5.512	-8.625	-0.026

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / 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	A	4	LEU	0	0.011	-0.007	3.771	-0.703	1.562	-0.005	-1.192	-1.068	0.007
4	A	5	GLU	-1	-0.777	-0.877	5.993	-0.272	-0.272	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.011	-0.019	8.835	0.130	0.130	0.000	0.000	0.000	0.000
6	A	7	CYS	0	-0.058	-0.025	11.888	0.038	0.038	0.000	0.000	0.000	0.000
7	A	8	CYS	0	-0.057	-0.018	14.796	0.012	0.012	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.045	0.004	17.967	0.020	0.020	0.000	0.000	0.000	0.000
9	A	10	SER	0	0.018	0.004	21.371	0.015	0.015	0.000	0.000	0.000	0.000
10	A	11	MET	0	0.031	0.023	21.666	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.911	-0.962	22.359	-0.189	-0.189	0.000	0.000	0.000	0.000
12	A	13	CYS	0	-0.058	-0.010	19.515	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.064	0.025	17.790	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.027	-0.010	17.779	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.001	-0.006	18.465	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.034	0.016	14.081	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	18	GLN	0	0.071	0.048	14.333	-0.076	-0.076	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.074	-0.047	15.162	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.072	-0.043	14.815	0.043	0.043	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.058	0.034	11.278	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.020	0.004	9.809	-0.266	-0.266	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.807	-0.893	6.672	-2.736	-2.736	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.701	0.812	8.218	0.945	0.945	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.017	-0.011	11.471	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.798	-0.879	13.635	-0.215	-0.215	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.054	-0.039	15.139	0.014	0.014	0.000	0.000	0.000	0.000
27	A	28	CYS	0	0.000	0.006	18.171	0.023	0.023	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.025	0.012	21.091	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.017	-0.001	23.979	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.081	0.033	22.562	0.006	0.006	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.865	0.931	23.819	0.079	0.079	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.853	-0.920	25.950	-0.057	-0.057	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.026	0.000	22.007	0.006	0.006	0.000	0.000	0.000	0.000
34	A	35	GLY	0	-0.010	0.006	20.841	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.049	-0.008	22.122	0.009	0.009	0.000	0.000	0.000	0.000
36	A	37	THR	0	0.057	0.018	23.943	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.048	-0.005	23.049	0.008	0.008	0.000	0.000	0.000	0.000
38	A	39	SER	0	0.043	0.018	25.966	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.104	0.041	28.307	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.016	-0.004	29.605	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.007	-0.007	24.821	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.030	0.021	23.924	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.994	0.981	25.703	0.109	0.109	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.029	-0.009	27.181	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.028	0.000	20.976	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.871	0.944	22.696	0.207	0.207	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.057	-0.028	24.699	0.005	0.005	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.893	0.949	24.759	0.204	0.204	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.039	-0.017	18.419	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.057	-0.033	18.863	0.013	0.013	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.001	0.019	13.431	0.010	0.010	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.016	-0.006	12.731	0.069	0.069	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.024	0.008	14.693	-0.039	-0.039	0.000	0.000	0.000	0.000
54	A	55	HIS	0	-0.039	-0.012	13.785	0.009	0.009	0.000	0.000	0.000	0.000
55	A	56	PRO	0	-0.003	-0.001	16.932	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	57	ILE	0	0.005	0.018	18.779	0.008	0.008	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.033	-0.021	20.271	0.006	0.006	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.857	0.922	22.587	0.089	0.089	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.022	0.014	25.011	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.784	0.880	27.938	0.042	0.042	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.047	0.021	26.447	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.048	-0.023	27.045	0.004	0.004	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.813	-0.892	26.343	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	65	PHE	0	0.025	-0.003	21.863	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	66	CYS	0	-0.048	-0.014	26.855	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.005	-0.007	24.756	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.027	-0.021	31.414	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.853	-0.952	34.055	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.039	-0.014	35.859	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.790	-0.872	31.645	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.004	0.000	28.712	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.005	0.005	31.636	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.015	-0.005	32.274	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.045	0.026	26.537	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.003	-0.005	28.208	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.818	-0.871	29.927	-0.078	-0.078	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.882	-0.942	26.926	-0.107	-0.107	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.057	-0.026	24.509	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.840	0.887	26.424	0.063	0.063	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.021	-0.009	28.702	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.043	-0.029	22.206	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.910	0.962	24.765	0.085	0.085	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.930	-0.969	25.767	-0.112	-0.112	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.098	-0.044	26.312	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.007	0.013	24.730	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	87	PHE	0	-0.079	-0.036	20.205	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.001	0.001	16.698	0.012	0.012	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.071	0.021	16.980	0.004	0.004	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.041	-0.014	17.770	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.008	0.004	15.157	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.014	-0.027	17.941	0.014	0.014	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.031	0.011	19.579	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.032	-0.018	22.013	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.022	-0.004	22.867	0.004	0.004	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.786	-0.879	26.718	0.004	0.004	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.016	-0.038	29.578	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.958	-0.967	31.274	0.015	0.015	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.023	0.008	27.033	0.006	0.006	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.048	-0.035	25.899	0.014	0.014	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.033	0.007	22.205	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.808	-0.885	25.263	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	103	MET	0	0.034	0.013	25.371	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.004	-0.001	28.125	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.767	0.867	29.677	0.024	0.024	0.000	0.000	0.000	0.000
105	A	106	MET	0	0.014	0.011	21.994	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.858	-0.925	25.926	-0.040	-0.040	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.900	0.948	27.988	0.026	0.026	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.009	-0.006	23.823	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	110	MET	0	0.016	0.016	20.683	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.004	0.010	25.080	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.064	-0.036	28.018	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.028	0.003	22.803	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.023	-0.010	24.258	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	115	PRO	0	-0.031	-0.021	22.350	0.003	0.003	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.069	-0.006	20.032	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.009	0.004	14.969	0.017	0.017	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.003	-0.001	16.841	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.004	-0.010	13.035	0.006	0.006	0.000	0.000	0.000	0.000
119	A	120	PHE	0	0.050	0.019	15.357	0.004	0.004	0.000	0.000	0.000	0.000
120	A	121	HIS	0	0.075	0.022	15.270	0.007	0.007	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.915	0.932	15.209	0.030	0.030	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.017	0.029	17.351	0.015	0.015	0.000	0.000	0.000	0.000
123	A	124	PHE	0	0.048	0.003	16.238	0.011	0.011	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.794	-0.878	16.342	0.061	0.061	0.000	0.000	0.000	0.000
125	A	126	MET	0	-0.066	-0.021	19.138	0.005	0.005	0.000	0.000	0.000	0.000
126	A	127	CYS	0	-0.051	-0.006	21.569	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.038	0.035	23.229	0.010	0.010	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.002	0.004	23.801	0.017	0.017	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.046	0.029	18.522	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.067	0.026	18.648	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.029	-0.027	20.708	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.007	-0.013	19.642	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.007	0.004	15.002	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	135	ASN	0	0.026	0.025	18.753	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	ASN	0	0.003	0.000	21.639	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.022	-0.015	17.014	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.017	0.007	19.007	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.990	-0.986	19.988	0.011	0.011	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.056	-0.025	22.033	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.029	0.027	20.482	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.098	-0.051	15.962	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.003	0.008	13.877	0.013	0.013	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.815	0.867	8.911	0.463	0.463	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.010	0.001	11.585	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.040	0.007	10.661	0.020	0.020	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.028	-0.034	11.272	0.029	0.029	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.003	-0.035	11.637	0.016	0.016	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.011	-0.005	13.950	0.020	0.020	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.097	-0.058	15.198	0.009	0.009	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.915	0.984	17.413	-0.119	-0.119	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.003	0.011	18.200	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.867	-0.935	15.864	0.076	0.076	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.047	0.004	10.947	0.021	0.021	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.022	-0.001	12.508	0.045	0.045	0.000	0.000	0.000	0.000
155	A	156	GLN	0	-0.074	-0.049	13.875	0.028	0.028	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.028	-0.006	15.483	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.033	0.016	9.270	0.011	0.011	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.009	-0.006	12.904	0.044	0.044	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.862	0.912	15.464	-0.176	-0.176	0.000	0.000	0.000	0.000
160	A	161	ILE	0	0.013	-0.004	9.347	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.027	-0.007	10.677	0.041	0.041	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.866	-0.902	12.401	0.220	0.220	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.041	-0.032	13.548	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.007	-0.004	8.149	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.033	-0.001	12.284	0.014	0.014	0.000	0.000	0.000	0.000
166	A	167	HIS	0	-0.075	-0.036	15.125	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.843	0.903	15.983	-0.131	-0.131	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.870	-0.925	17.110	0.107	0.107	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.028	0.018	15.397	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	171	PRO	0	-0.032	0.004	13.897	0.007	0.007	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.006	-0.007	7.594	0.048	0.048	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.018	0.006	9.001	-0.067	-0.067	0.000	0.000	0.000	0.000
173	A	174	MET	0	-0.068	-0.008	6.544	0.013	0.013	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.028	0.023	6.437	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.054	0.008	8.012	-0.116	-0.116	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.021	-0.007	10.734	0.038	0.038	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.018	0.000	13.803	0.035	0.035	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.025	0.017	7.500	0.022	0.022	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.882	0.931	10.838	-0.071	-0.071	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.071	0.026	10.280	0.044	0.044	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.901	-0.942	11.298	0.073	0.073	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.002	-0.015	11.244	0.022	0.022	0.000	0.000	0.000	0.000
183	A	184	LEU	0	0.054	0.032	4.208	0.035	0.106	-0.001	-0.008	-0.063	0.000
184	A	185	HIS	0	0.047	0.015	6.818	0.196	0.196	0.000	0.000	0.000	0.000
185	A	186	HIS	0	0.023	0.024	8.533	0.204	0.204	0.000	0.000	0.000	0.000
186	A	187	PHE	0	-0.029	-0.021	5.992	0.024	0.024	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.007	-0.002	2.600	-0.441	-0.381	1.630	-0.432	-1.259	0.000
188	A	189	ASP	-1	-0.880	-0.931	4.838	1.298	1.319	-0.001	-0.003	-0.016	0.000
189	A	190	ALA	0	-0.072	-0.037	7.874	-0.057	-0.057	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.004	0.012	5.889	-0.172	-0.172	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.084	-0.041	4.478	-0.190	-0.080	-0.001	-0.028	-0.081	0.000
192	A	193	LEU	0	0.043	0.020	2.706	-0.968	0.732	0.754	-0.918	-1.536	-0.009
193	A	194	GLU	-1	-0.699	-0.804	2.447	-3.830	-2.413	3.332	-2.318	-2.432	-0.023
194	A	195	VAL	0	-0.011	0.000	3.190	0.099	0.564	0.080	0.067	-0.611	0.000
195	A	196	HIS	0	-0.020	-0.022	4.944	-0.242	-0.281	-0.001	-0.002	0.042	0.000
196	A	197	SER	0	-0.005	-0.028	8.564	0.119	0.119	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.030	0.012	11.029	-0.036	-0.036	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.002	0.018	12.941	0.038	0.038	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.074	0.027	14.831	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.013	0.007	18.554	0.023	0.023	0.000	0.000	0.000	0.000
201	A	202	TRP	0	-0.016	-0.001	22.029	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	203	GLN	0	0.043	0.026	25.500	0.012	0.012	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.057	-0.001	27.549	0.004	0.004	0.000	0.000	0.000	0.000
204	A	205	SER	0	0.010	-0.006	31.310	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.014	0.008	32.986	0.003	0.003	0.000	0.000	0.000	0.000
206	A	207	MET	0	-0.037	-0.019	35.566	0.002	0.002	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.970	0.983	38.786	0.061	0.061	0.000	0.000	0.000	0.000
208	A	209	TYR	0	-0.009	-0.009	41.720	0.003	0.003	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.963	0.971	39.259	0.044	0.044	0.000	0.000	0.000	0.000
210	A	211	ASN	0	0.062	0.060	44.121	0.003	0.003	0.000	0.000	0.000	0.000
211	A	225	TYR	0	0.003	0.002	28.857	0.002	0.002	0.000	0.000	0.000	0.000
212	A	226	SER	0	-0.089	-0.040	30.133	0.004	0.004	0.000	0.000	0.000	0.000
213	A	227	ARG	1	0.928	0.952	27.440	0.110	0.110	0.000	0.000	0.000	0.000
214	A	228	TYR	0	-0.027	-0.008	17.966	0.018	0.018	0.000	0.000	0.000	0.000
215	A	229	ILE	0	-0.042	-0.031	22.153	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	230	VAL	0	0.038	0.024	16.127	0.011	0.011	0.000	0.000	0.000	0.000
217	A	231	ASP	-1	-0.856	-0.935	16.933	-0.213	-0.213	0.000	0.000	0.000	0.000
218	A	232	GLY	0	0.014	-0.014	15.983	-0.035	-0.035	0.000	0.000	0.000	0.000
219	A	233	ALA	0	0.025	0.019	15.715	-0.047	-0.047	0.000	0.000	0.000	0.000
220	A	234	ALA	0	0.034	0.020	13.961	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	235	VAL	0	-0.059	-0.029	11.151	-0.045	-0.045	0.000	0.000	0.000	0.000
222	A	236	ALA	0	0.042	0.024	10.809	-0.137	-0.137	0.000	0.000	0.000	0.000
223	A	237	GLU	-1	-0.992	-0.992	11.627	-0.233	-0.233	0.000	0.000	0.000	0.000
224	A	238	MET	0	-0.048	-0.033	7.631	0.052	0.052	0.000	0.000	0.000	0.000
225	A	239	LYS	1	0.841	0.926	6.357	1.979	1.979	0.000	0.000	0.000	0.000
226	A	240	GLY	0	0.048	0.024	7.283	-0.119	-0.119	0.000	0.000	0.000	0.000
227	A	241	ILE	0	-0.075	-0.044	7.094	0.114	0.114	0.000	0.000	0.000	0.000
228	A	242	ILE	0	0.019	0.011	2.106	-0.215	0.452	1.378	-0.659	-1.386	-0.001
229	A	243	GLU	-1	-0.924	-0.964	4.662	-0.576	-0.475	-0.001	-0.004	-0.097	0.000
230	A	244	ARG	1	0.884	0.929	6.805	0.486	0.486	0.000	0.000	0.000	0.000
231	A	245	HIS	0	-0.057	-0.027	5.528	0.609	0.609	0.000	0.000	0.000	0.000
232	A	246	GLN	0	-0.001	0.011	4.220	-0.058	0.077	-0.001	-0.015	-0.118	0.000
233	A	247	ALA	0	-0.080	-0.029	6.972	-0.100	-0.100	0.000	0.000	0.000	0.000
234	A	248	LYS	1	0.947	0.977	10.330	-0.193	-0.193	0.000	0.000	0.000	0.000

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