FMO DATABASE

FMODB ID: G56Y1

Calculation Name: 2P1G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P1G

Chain ID: A

ChEMBL ID:

UniProt ID: Q64UP6

Base Structure: X-ray

Registration Date: 2023-09-21

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	231
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2905003.865403
FMO2-HF: Nuclear repulsion	2813744.33187
FMO2-HF: Total energy	-91259.533533
FMO2-MP2: Total energy	-91523.278453

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:26:VAL)

Summations of interaction energy for fragment #1(A:26:VAL)

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.
-11.738	0.954	7.131	-7.308	-12.516	-0.031

Interaction energy analysis for fragmet #1(A:26:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.076 / q_NPA : 0.047

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	28	SER	0	-0.010	0.002	2.449	-4.201	-0.514	1.287	-2.051	-2.923	-0.003
4	A	29	ASN	0	0.043	0.011	2.603	-0.965	0.928	0.697	-0.709	-1.881	-0.004
5	A	30	GLY	0	0.014	0.006	3.961	0.475	0.886	0.000	-0.157	-0.253	0.000
6	A	31	LEU	0	-0.048	-0.049	5.477	0.843	0.843	0.000	0.000	0.000	0.000
7	A	32	GLY	0	0.008	0.018	7.318	0.323	0.323	0.000	0.000	0.000	0.000
8	A	33	PHE	0	0.023	0.018	7.248	0.208	0.208	0.000	0.000	0.000	0.000
9	A	34	VAL	0	-0.055	-0.024	10.636	0.167	0.167	0.000	0.000	0.000	0.000
10	A	35	ASP	-1	-0.855	-0.925	12.859	-0.335	-0.335	0.000	0.000	0.000	0.000
11	A	36	THR	0	-0.014	-0.001	13.333	0.062	0.062	0.000	0.000	0.000	0.000
12	A	37	PRO	0	0.008	-0.002	15.558	0.007	0.007	0.000	0.000	0.000	0.000
13	A	38	TYR	0	-0.015	-0.010	15.984	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	39	LYS	1	0.779	0.868	17.416	0.202	0.202	0.000	0.000	0.000	0.000
15	A	40	ALA	0	0.008	0.004	18.253	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	41	GLY	0	0.009	-0.013	19.983	0.000	0.000	0.000	0.000	0.000	0.000
17	A	42	THR	0	-0.023	-0.007	16.577	0.026	0.026	0.000	0.000	0.000	0.000
18	A	43	LEU	0	0.017	0.017	15.864	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	44	GLU	-1	-0.809	-0.870	20.195	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	45	VAL	0	-0.037	-0.020	23.031	0.007	0.007	0.000	0.000	0.000	0.000
21	A	46	ASP	-1	-0.827	-0.911	24.471	-0.072	-0.072	0.000	0.000	0.000	0.000
22	A	47	ASP	-1	-0.910	-0.946	26.855	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	48	THR	0	-0.073	-0.042	27.575	0.008	0.008	0.000	0.000	0.000	0.000
24	A	49	GLU	-1	-0.875	-0.907	20.976	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	50	ASP	-1	-0.809	-0.907	22.647	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	51	LEU	0	-0.033	-0.013	15.517	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	52	ILE	0	-0.025	-0.009	18.765	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	53	ILE	0	-0.011	0.006	14.123	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	54	ASN	0	-0.012	-0.013	15.813	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	55	CYS	0	-0.017	-0.010	11.831	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	56	ASP	-1	-0.856	-0.927	13.870	-0.427	-0.427	0.000	0.000	0.000	0.000
32	A	57	GLU	-1	-0.813	-0.895	16.677	-0.179	-0.179	0.000	0.000	0.000	0.000
33	A	58	VAL	0	-0.010	0.005	11.683	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	59	ASP	-1	-0.771	-0.845	14.041	-0.128	-0.128	0.000	0.000	0.000	0.000
35	A	60	CYS	0	-0.059	-0.051	12.141	-0.063	-0.063	0.000	0.000	0.000	0.000
36	A	61	THR	0	-0.045	-0.021	10.702	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	62	THR	0	0.031	-0.025	10.017	-0.044	-0.044	0.000	0.000	0.000	0.000
38	A	63	PHE	0	-0.030	0.001	6.602	-0.105	-0.105	0.000	0.000	0.000	0.000
39	A	64	VAL	0	0.001	-0.006	5.354	-0.377	-0.377	0.000	0.000	0.000	0.000
40	A	65	GLU	-1	-0.801	-0.895	5.573	0.200	0.200	0.000	0.000	0.000	0.000
41	A	66	TYR	0	0.041	0.014	7.471	0.193	0.193	0.000	0.000	0.000	0.000
42	A	67	ALA	0	0.025	0.013	3.092	-0.555	-0.148	0.057	-0.167	-0.298	0.000
43	A	68	LEU	0	-0.014	-0.016	2.763	-3.875	-1.432	0.470	-1.415	-1.499	-0.013
44	A	69	ALA	0	0.011	0.006	4.197	-0.036	0.071	0.001	-0.007	-0.100	0.000
45	A	70	MET	0	0.017	-0.001	5.013	-0.110	-0.110	0.000	0.000	0.000	0.000
46	A	71	ALA	0	-0.040	-0.007	2.194	0.061	-0.314	4.067	-1.236	-2.456	-0.003
47	A	72	LEU	0	0.003	-0.012	3.796	-0.332	-0.120	0.009	-0.008	-0.212	0.000
48	A	73	CYS	0	-0.093	-0.009	7.099	-0.086	-0.086	0.000	0.000	0.000	0.000
49	A	74	PRO	0	-0.016	-0.002	7.949	-0.078	-0.078	0.000	0.000	0.000	0.000
50	A	75	GLN	0	0.025	0.027	10.438	0.002	0.002	0.000	0.000	0.000	0.000
51	A	76	GLN	0	-0.036	-0.044	4.981	-0.663	-0.571	-0.001	-0.001	-0.090	0.000
52	A	77	GLY	0	0.023	0.010	8.017	0.103	0.103	0.000	0.000	0.000	0.000
53	A	78	ASP	-1	-0.918	-0.967	9.989	-0.412	-0.412	0.000	0.000	0.000	0.000
54	A	79	GLU	-1	-0.933	-0.965	12.346	-0.221	-0.221	0.000	0.000	0.000	0.000
55	A	80	MET	0	-0.109	-0.036	8.864	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	81	GLN	0	0.007	-0.003	11.599	0.031	0.031	0.000	0.000	0.000	0.000
57	A	82	GLU	-1	-0.869	-0.945	13.390	-0.181	-0.181	0.000	0.000	0.000	0.000
58	A	83	GLY	0	0.051	0.019	14.677	0.020	0.020	0.000	0.000	0.000	0.000
59	A	84	ASP	-1	-0.859	-0.922	12.437	0.024	0.024	0.000	0.000	0.000	0.000
60	A	85	PHE	0	0.008	-0.001	8.780	0.069	0.069	0.000	0.000	0.000	0.000
61	A	86	ALA	0	0.042	0.029	11.437	0.069	0.069	0.000	0.000	0.000	0.000
62	A	87	ARG	1	0.840	0.907	14.313	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	88	ASN	0	-0.019	-0.025	9.664	0.120	0.120	0.000	0.000	0.000	0.000
64	A	89	LEU	0	0.020	0.007	10.771	0.105	0.105	0.000	0.000	0.000	0.000
65	A	90	GLN	0	-0.055	-0.026	11.824	0.021	0.021	0.000	0.000	0.000	0.000
66	A	91	ARG	1	0.872	0.924	13.319	-0.438	-0.438	0.000	0.000	0.000	0.000
67	A	92	ILE	0	-0.019	0.006	8.182	0.069	0.069	0.000	0.000	0.000	0.000
68	A	93	ARG	1	0.836	0.906	12.322	0.072	0.072	0.000	0.000	0.000	0.000
69	A	94	TYR	0	-0.046	-0.053	14.581	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	95	ARG	1	0.782	0.879	17.586	-0.112	-0.112	0.000	0.000	0.000	0.000
71	A	96	ASP	-1	-0.926	-0.964	18.977	0.207	0.207	0.000	0.000	0.000	0.000
72	A	97	GLY	0	-0.018	0.000	17.972	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	98	LYS	1	0.770	0.887	18.862	-0.105	-0.105	0.000	0.000	0.000	0.000
74	A	99	ILE	0	0.032	0.023	19.839	0.005	0.005	0.000	0.000	0.000	0.000
75	A	100	ASP	-1	-0.858	-0.942	22.703	0.061	0.061	0.000	0.000	0.000	0.000
76	A	101	GLY	0	0.060	0.039	25.873	0.000	0.000	0.000	0.000	0.000	0.000
77	A	102	TYR	0	-0.007	-0.022	23.825	0.017	0.017	0.000	0.000	0.000	0.000
78	A	103	THR	0	-0.035	-0.016	23.387	0.009	0.009	0.000	0.000	0.000	0.000
79	A	104	SER	0	-0.017	0.001	22.949	0.016	0.016	0.000	0.000	0.000	0.000
80	A	105	ARG	1	0.839	0.902	18.191	0.024	0.024	0.000	0.000	0.000	0.000
81	A	106	LEU	0	-0.079	-0.024	15.881	0.001	0.001	0.000	0.000	0.000	0.000
82	A	107	HIS	0	-0.020	-0.027	16.765	0.002	0.002	0.000	0.000	0.000	0.000
83	A	108	TYR	0	-0.046	-0.050	18.565	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	109	ILE	0	0.071	0.031	13.752	0.030	0.030	0.000	0.000	0.000	0.000
85	A	110	SER	0	-0.035	-0.067	15.430	0.067	0.067	0.000	0.000	0.000	0.000
86	A	111	ASP	-1	-0.838	-0.920	17.713	0.241	0.241	0.000	0.000	0.000	0.000
87	A	112	TRP	0	0.011	0.011	7.729	0.096	0.096	0.000	0.000	0.000	0.000
88	A	113	ILE	0	-0.006	-0.008	12.274	0.073	0.073	0.000	0.000	0.000	0.000
89	A	114	ASN	0	-0.043	-0.008	13.900	0.062	0.062	0.000	0.000	0.000	0.000
90	A	115	ASN	0	0.031	0.016	14.656	0.004	0.004	0.000	0.000	0.000	0.000
91	A	116	ALA	0	0.047	0.025	10.915	0.016	0.016	0.000	0.000	0.000	0.000
92	A	117	VAL	0	-0.049	-0.023	13.020	0.054	0.054	0.000	0.000	0.000	0.000
93	A	118	ARG	1	0.840	0.911	14.712	-0.318	-0.318	0.000	0.000	0.000	0.000
94	A	119	GLN	0	-0.012	-0.005	14.812	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	120	GLY	0	-0.019	-0.003	13.929	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	121	LEU	0	-0.031	-0.012	9.746	0.059	0.059	0.000	0.000	0.000	0.000
97	A	122	LEU	0	-0.022	-0.021	6.829	0.504	0.504	0.000	0.000	0.000	0.000
98	A	123	GLU	-1	-0.821	-0.891	10.044	0.646	0.646	0.000	0.000	0.000	0.000
99	A	124	ASP	-1	-0.789	-0.885	11.381	0.622	0.622	0.000	0.000	0.000	0.000
100	A	125	VAL	0	0.008	0.001	10.183	-0.093	-0.093	0.000	0.000	0.000	0.000
101	A	126	THR	0	-0.024	-0.044	13.489	-0.085	-0.085	0.000	0.000	0.000	0.000
102	A	127	ALA	0	-0.034	-0.034	16.308	-0.059	-0.059	0.000	0.000	0.000	0.000
103	A	128	ALA	0	-0.023	0.009	15.803	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	129	TYR	0	-0.022	-0.011	14.503	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	130	SER	0	-0.048	-0.031	18.728	-0.045	-0.045	0.000	0.000	0.000	0.000
106	A	131	PRO	0	0.000	0.009	21.050	0.007	0.007	0.000	0.000	0.000	0.000
107	A	132	PHE	0	-0.027	-0.010	23.180	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	133	LYS	1	0.866	0.914	22.827	-0.183	-0.183	0.000	0.000	0.000	0.000
109	A	134	GLN	0	-0.033	-0.002	22.577	-0.029	-0.029	0.000	0.000	0.000	0.000
110	A	135	LYS	1	0.906	0.944	24.918	-0.119	-0.119	0.000	0.000	0.000	0.000
111	A	136	LEU	0	0.004	0.017	21.278	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	137	SER	0	0.008	-0.014	25.247	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	138	LEU	0	-0.049	-0.002	22.312	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	139	SER	0	-0.015	-0.014	26.062	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	140	TYR	0	-0.005	0.015	25.651	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	141	MET	0	-0.023	-0.005	23.343	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	142	SER	0	-0.071	-0.070	27.316	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	143	THR	0	-0.061	-0.048	30.416	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	144	HIS	1	0.842	0.930	29.607	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	145	PRO	0	0.103	0.057	29.967	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	146	GLU	-1	-0.842	-0.944	31.109	0.005	0.005	0.000	0.000	0.000	0.000
122	A	147	LEU	0	-0.056	-0.016	26.350	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	148	TYR	0	0.040	0.017	23.464	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	149	LYS	1	0.840	0.911	27.470	0.048	0.048	0.000	0.000	0.000	0.000
125	A	150	SER	0	0.027	0.010	26.383	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	151	LEU	0	-0.067	-0.026	27.052	0.007	0.007	0.000	0.000	0.000	0.000
127	A	152	LYS	1	0.858	0.932	30.645	0.019	0.019	0.000	0.000	0.000	0.000
128	A	153	ASN	0	0.018	0.011	33.402	0.001	0.001	0.000	0.000	0.000	0.000
129	A	154	SER	0	-0.015	-0.017	32.569	0.001	0.001	0.000	0.000	0.000	0.000
130	A	155	PRO	0	0.042	0.017	33.433	0.004	0.004	0.000	0.000	0.000	0.000
131	A	156	GLU	-1	-0.820	-0.895	34.192	0.026	0.026	0.000	0.000	0.000	0.000
132	A	157	ASN	0	0.000	-0.006	29.236	0.012	0.012	0.000	0.000	0.000	0.000
133	A	158	VAL	0	0.010	0.013	29.847	0.008	0.008	0.000	0.000	0.000	0.000
134	A	159	ALA	0	0.012	0.002	31.347	0.007	0.007	0.000	0.000	0.000	0.000
135	A	160	GLN	0	-0.035	-0.006	28.086	0.001	0.001	0.000	0.000	0.000	0.000
136	A	161	MET	0	0.032	0.010	23.345	0.012	0.012	0.000	0.000	0.000	0.000
137	A	162	ALA	0	0.008	0.007	27.908	0.009	0.009	0.000	0.000	0.000	0.000
138	A	163	LYS	1	0.886	0.944	30.472	-0.061	-0.061	0.000	0.000	0.000	0.000
139	A	164	TYR	0	0.059	0.020	24.730	0.011	0.011	0.000	0.000	0.000	0.000
140	A	165	GLU	-1	-0.716	-0.804	26.154	0.079	0.079	0.000	0.000	0.000	0.000
141	A	166	LYS	1	0.869	0.935	27.132	-0.064	-0.064	0.000	0.000	0.000	0.000
142	A	167	ALA	0	-0.035	-0.003	27.077	0.003	0.003	0.000	0.000	0.000	0.000
143	A	168	LEU	0	-0.013	-0.007	21.965	0.012	0.012	0.000	0.000	0.000	0.000
144	A	169	SER	0	0.019	-0.001	25.479	0.008	0.008	0.000	0.000	0.000	0.000
145	A	170	GLY	0	-0.033	-0.012	27.685	0.000	0.000	0.000	0.000	0.000	0.000
146	A	171	LYS	1	0.912	0.956	25.107	-0.148	-0.148	0.000	0.000	0.000	0.000
147	A	172	GLU	-1	-0.863	-0.912	25.551	0.192	0.192	0.000	0.000	0.000	0.000
148	A	173	VAL	0	0.014	0.001	19.946	0.017	0.017	0.000	0.000	0.000	0.000
149	A	174	HIS	0	0.033	0.015	19.721	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	175	TYR	0	-0.021	-0.022	18.399	0.025	0.025	0.000	0.000	0.000	0.000
151	A	176	LEU	0	0.029	0.035	17.223	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	177	PRO	0	-0.012	0.003	19.660	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	178	LYS	1	0.845	0.912	21.146	-0.057	-0.057	0.000	0.000	0.000	0.000
154	A	179	ASP	-1	-0.871	-0.920	22.167	0.100	0.100	0.000	0.000	0.000	0.000
155	A	180	LYS	1	0.796	0.891	22.001	-0.122	-0.122	0.000	0.000	0.000	0.000
156	A	181	LEU	0	0.012	0.009	16.321	0.019	0.019	0.000	0.000	0.000	0.000
157	A	182	GLU	-1	-0.740	-0.868	20.358	0.061	0.061	0.000	0.000	0.000	0.000
158	A	183	PRO	0	-0.083	-0.043	19.315	0.008	0.008	0.000	0.000	0.000	0.000
159	A	184	ASP	-1	-0.876	-0.932	18.450	0.082	0.082	0.000	0.000	0.000	0.000
160	A	185	GLY	0	-0.009	-0.002	15.955	0.020	0.020	0.000	0.000	0.000	0.000
161	A	186	LEU	0	0.020	-0.005	15.444	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	187	PRO	0	0.021	0.008	14.580	0.046	0.046	0.000	0.000	0.000	0.000
163	A	188	TRP	0	0.008	0.011	13.497	0.036	0.036	0.000	0.000	0.000	0.000
164	A	189	ILE	0	0.002	0.008	10.957	0.104	0.104	0.000	0.000	0.000	0.000
165	A	190	LYS	1	0.924	0.970	7.577	-0.819	-0.819	0.000	0.000	0.000	0.000
166	A	191	ASN	0	0.041	0.009	6.096	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	192	GLY	0	-0.017	-0.005	2.948	-0.220	0.321	0.181	-0.289	-0.434	0.002
168	A	193	ASP	-1	-0.751	-0.826	3.017	0.696	2.475	0.184	-0.872	-1.091	-0.009
169	A	194	ILE	0	0.026	0.017	4.499	-0.717	-0.630	-0.001	-0.008	-0.079	0.000
170	A	195	ILE	0	-0.042	-0.024	6.902	-0.038	-0.038	0.000	0.000	0.000	0.000
171	A	196	ALA	0	0.029	0.015	10.411	-0.113	-0.113	0.000	0.000	0.000	0.000
172	A	197	LEU	0	-0.005	-0.009	13.132	0.009	0.009	0.000	0.000	0.000	0.000
173	A	198	THR	0	0.033	0.006	16.437	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	199	THR	0	-0.081	-0.062	19.388	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	200	ASN	0	0.011	0.002	22.607	0.005	0.005	0.000	0.000	0.000	0.000
176	A	201	THR	0	0.008	0.012	24.520	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	202	PRO	0	-0.006	-0.020	26.699	0.007	0.007	0.000	0.000	0.000	0.000
178	A	203	GLY	0	0.055	0.046	27.740	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	204	LEU	0	0.014	0.002	22.162	0.002	0.002	0.000	0.000	0.000	0.000
180	A	205	ASP	-1	-0.768	-0.853	19.319	0.175	0.175	0.000	0.000	0.000	0.000
181	A	206	VAL	0	-0.027	-0.027	15.074	0.010	0.010	0.000	0.000	0.000	0.000
182	A	207	SER	0	-0.034	-0.015	18.140	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	208	HIS	0	-0.009	-0.010	13.859	0.005	0.005	0.000	0.000	0.000	0.000
184	A	209	MET	0	0.002	0.001	9.969	0.118	0.118	0.000	0.000	0.000	0.000
185	A	210	GLY	0	0.023	0.014	8.506	-0.111	-0.111	0.000	0.000	0.000	0.000
186	A	211	ILE	0	-0.011	0.008	2.633	-0.505	0.231	0.152	-0.248	-0.640	0.000
187	A	212	ALA	0	-0.009	0.001	6.659	-0.140	-0.140	0.000	0.000	0.000	0.000
188	A	213	ILE	0	0.025	0.005	7.045	0.043	0.043	0.000	0.000	0.000	0.000
189	A	214	TYR	0	-0.041	-0.036	9.606	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	215	ILE	0	-0.016	-0.013	12.340	-0.045	-0.045	0.000	0.000	0.000	0.000
191	A	216	LYS	1	0.938	0.952	15.063	0.095	0.095	0.000	0.000	0.000	0.000
192	A	217	GLY	0	0.028	0.022	16.799	0.007	0.007	0.000	0.000	0.000	0.000
193	A	218	GLN	0	0.035	0.030	17.439	0.010	0.010	0.000	0.000	0.000	0.000
194	A	219	LEU	0	0.022	0.030	11.490	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	220	HIS	1	0.758	0.857	13.138	0.068	0.068	0.000	0.000	0.000	0.000
196	A	221	LEU	0	0.021	0.022	10.190	0.052	0.052	0.000	0.000	0.000	0.000
197	A	222	LEU	0	-0.019	0.000	6.958	0.038	0.038	0.000	0.000	0.000	0.000
198	A	223	HIS	0	0.038	0.003	8.846	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	224	ALA	0	0.109	0.068	10.911	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	225	SER	0	-0.031	-0.018	13.117	0.089	0.089	0.000	0.000	0.000	0.000
201	A	226	SER	0	0.055	0.018	16.457	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	227	LYS	1	0.915	0.955	19.516	0.095	0.095	0.000	0.000	0.000	0.000
203	A	228	GLU	-1	-0.861	-0.919	18.877	-0.185	-0.185	0.000	0.000	0.000	0.000
204	A	229	GLY	0	0.031	0.026	20.575	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	230	LYS	1	0.861	0.932	17.033	0.293	0.293	0.000	0.000	0.000	0.000
206	A	231	VAL	0	-0.016	0.006	10.526	0.041	0.041	0.000	0.000	0.000	0.000
207	A	232	VAL	0	-0.029	-0.007	13.340	0.015	0.015	0.000	0.000	0.000	0.000
208	A	233	VAL	0	0.042	0.019	11.808	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	234	GLY	0	-0.022	-0.008	13.742	0.047	0.047	0.000	0.000	0.000	0.000
210	A	235	LYS	1	0.848	0.901	16.092	0.207	0.207	0.000	0.000	0.000	0.000
211	A	236	THR	0	0.004	0.004	19.005	0.010	0.010	0.000	0.000	0.000	0.000
212	A	237	ALA	0	0.019	0.011	17.624	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	238	LEU	0	0.036	0.003	13.018	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	239	SER	0	0.022	0.006	16.700	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	240	GLN	0	-0.033	-0.028	19.753	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	241	MET	0	-0.041	-0.010	15.479	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	242	LEU	0	-0.005	0.008	17.185	0.001	0.001	0.000	0.000	0.000	0.000
218	A	243	LYS	1	0.811	0.902	20.974	-0.076	-0.076	0.000	0.000	0.000	0.000
219	A	244	ASP	-1	-0.840	-0.907	24.238	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	245	ARG	1	0.897	0.947	19.767	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	246	LYS	1	0.977	0.970	24.974	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	247	SER	0	0.035	0.025	23.896	0.001	0.001	0.000	0.000	0.000	0.000
223	A	248	LEU	0	-0.039	0.012	19.461	0.004	0.004	0.000	0.000	0.000	0.000
224	A	249	THR	0	0.008	-0.007	22.370	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	250	GLY	0	0.008	-0.008	20.397	0.000	0.000	0.000	0.000	0.000	0.000
226	A	251	ILE	0	-0.022	0.005	13.845	-0.019	-0.019	0.000	0.000	0.000	0.000
227	A	252	ARG	1	0.901	0.946	14.784	-0.394	-0.394	0.000	0.000	0.000	0.000
228	A	253	VAL	0	0.001	-0.006	10.497	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	254	LEU	0	0.001	0.003	9.052	-0.067	-0.067	0.000	0.000	0.000	0.000
230	A	255	ARG	1	0.753	0.832	5.744	-0.958	-0.958	0.000	0.000	0.000	0.000
231	A	256	MET	0	0.046	0.051	3.403	-0.499	0.173	0.028	-0.140	-0.560	-0.001

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:VAL)