FMO DATABASE

FMODB ID: 1N76Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2901247.522518
FMO2-HF: Nuclear repulsion	2809988.325381
FMO2-HF: Total energy	-91259.197136
FMO2-MP2: Total energy	-91523.019948

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.
-9.574	0.902	9.788	-7.006	-13.256	-0.02

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 : 0.073 / q_NPA : 0.040

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	0.002	0.002	2.435	-4.983	-0.829	1.644	-2.301	-3.497	-0.003
4	A	29	ASN	0	0.039	0.009	2.189	-1.159	0.314	2.402	-1.099	-2.776	-0.004
5	A	30	GLY	0	0.008	0.002	3.779	0.377	0.941	0.004	-0.216	-0.352	0.001
6	A	31	LEU	0	-0.032	-0.042	5.388	0.677	0.825	-0.001	-0.009	-0.138	0.000
7	A	32	GLY	0	0.012	0.023	7.266	0.315	0.315	0.000	0.000	0.000	0.000
8	A	33	PHE	0	0.008	0.007	6.986	0.187	0.187	0.000	0.000	0.000	0.000
9	A	34	VAL	0	-0.072	-0.026	10.620	0.157	0.157	0.000	0.000	0.000	0.000
10	A	35	ASP	-1	-0.846	-0.922	12.873	-0.324	-0.324	0.000	0.000	0.000	0.000
11	A	36	THR	0	-0.015	-0.006	13.215	0.054	0.054	0.000	0.000	0.000	0.000
12	A	37	PRO	0	0.009	0.000	15.531	0.004	0.004	0.000	0.000	0.000	0.000
13	A	38	TYR	0	-0.021	-0.015	15.905	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	39	LYS	1	0.785	0.876	17.737	0.198	0.198	0.000	0.000	0.000	0.000
15	A	40	ALA	0	-0.001	-0.003	18.577	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	41	GLY	0	0.012	-0.015	20.249	0.003	0.003	0.000	0.000	0.000	0.000
17	A	42	THR	0	-0.009	0.001	17.123	0.022	0.022	0.000	0.000	0.000	0.000
18	A	43	LEU	0	0.016	0.015	16.034	0.002	0.002	0.000	0.000	0.000	0.000
19	A	44	GLU	-1	-0.830	-0.895	20.237	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	45	VAL	0	-0.044	-0.029	23.025	0.008	0.008	0.000	0.000	0.000	0.000
21	A	46	ASP	-1	-0.860	-0.912	24.673	-0.078	-0.078	0.000	0.000	0.000	0.000
22	A	47	ASP	-1	-0.954	-0.989	27.076	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	48	THR	0	-0.069	-0.031	27.996	0.008	0.008	0.000	0.000	0.000	0.000
24	A	49	GLU	-1	-0.869	-0.913	21.438	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	50	ASP	-1	-0.843	-0.926	23.047	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	51	LEU	0	-0.040	-0.021	15.614	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	52	ILE	0	-0.008	0.011	18.333	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	53	ILE	0	-0.001	0.001	13.872	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	54	ASN	0	0.022	-0.006	15.313	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	55	CYS	0	-0.035	-0.025	11.530	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	56	ASP	-1	-0.866	-0.925	13.708	-0.412	-0.412	0.000	0.000	0.000	0.000
32	A	57	GLU	-1	-0.841	-0.911	16.539	-0.177	-0.177	0.000	0.000	0.000	0.000
33	A	58	VAL	0	-0.008	0.009	11.972	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	59	ASP	-1	-0.806	-0.878	14.257	-0.149	-0.149	0.000	0.000	0.000	0.000
35	A	60	CYS	0	-0.080	-0.060	12.414	-0.050	-0.050	0.000	0.000	0.000	0.000
36	A	61	THR	0	0.006	0.002	10.794	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	62	THR	0	0.034	-0.005	10.401	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	63	PHE	0	-0.030	0.002	6.694	-0.107	-0.107	0.000	0.000	0.000	0.000
39	A	64	VAL	0	-0.005	-0.011	5.546	-0.306	-0.306	0.000	0.000	0.000	0.000
40	A	65	GLU	-1	-0.780	-0.876	5.767	0.096	0.096	0.000	0.000	0.000	0.000
41	A	66	TYR	0	0.041	0.027	7.609	0.179	0.179	0.000	0.000	0.000	0.000
42	A	67	ALA	0	0.039	0.015	3.199	-0.487	-0.137	0.041	-0.136	-0.255	0.000
43	A	68	LEU	0	-0.034	-0.022	3.141	-2.112	-0.488	0.102	-0.860	-0.866	-0.007
44	A	69	ALA	0	0.018	0.007	4.464	0.199	0.297	-0.001	-0.005	-0.092	0.000
45	A	70	MET	0	0.023	0.002	5.066	-0.078	-0.078	0.000	0.000	0.000	0.000
46	A	71	ALA	0	-0.068	-0.023	2.171	0.369	-0.701	5.326	-1.467	-2.789	-0.004
47	A	72	LEU	0	0.017	-0.004	3.667	-0.399	-0.192	0.012	0.054	-0.273	0.000
48	A	73	CYS	0	-0.109	-0.017	6.839	-0.092	-0.092	0.000	0.000	0.000	0.000
49	A	74	PRO	0	0.001	0.005	7.592	-0.103	-0.103	0.000	0.000	0.000	0.000
50	A	75	GLN	0	0.027	0.024	9.782	-0.032	-0.032	0.000	0.000	0.000	0.000
51	A	76	GLN	0	-0.018	-0.029	4.796	-0.653	-0.547	-0.001	-0.003	-0.102	0.000
52	A	77	GLY	0	0.013	0.002	7.823	0.112	0.112	0.000	0.000	0.000	0.000
53	A	78	ASP	-1	-0.922	-0.970	9.873	-0.392	-0.392	0.000	0.000	0.000	0.000
54	A	79	GLU	-1	-0.936	-0.965	12.238	-0.204	-0.204	0.000	0.000	0.000	0.000
55	A	80	MET	0	-0.104	-0.031	8.733	0.009	0.009	0.000	0.000	0.000	0.000
56	A	81	GLN	0	0.005	-0.002	11.466	0.038	0.038	0.000	0.000	0.000	0.000
57	A	82	GLU	-1	-0.880	-0.964	13.254	-0.182	-0.182	0.000	0.000	0.000	0.000
58	A	83	GLY	0	0.047	0.024	14.934	0.020	0.020	0.000	0.000	0.000	0.000
59	A	84	ASP	-1	-0.843	-0.915	12.459	0.013	0.013	0.000	0.000	0.000	0.000
60	A	85	PHE	0	-0.008	-0.002	8.767	0.062	0.062	0.000	0.000	0.000	0.000
61	A	86	ALA	0	0.046	0.028	11.725	0.063	0.063	0.000	0.000	0.000	0.000
62	A	87	ARG	1	0.834	0.903	14.636	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	88	ASN	0	-0.036	-0.029	9.677	0.102	0.102	0.000	0.000	0.000	0.000
64	A	89	LEU	0	0.024	0.009	10.650	0.086	0.086	0.000	0.000	0.000	0.000
65	A	90	GLN	0	-0.037	-0.016	12.106	0.011	0.011	0.000	0.000	0.000	0.000
66	A	91	ARG	1	0.888	0.922	13.664	-0.399	-0.399	0.000	0.000	0.000	0.000
67	A	92	ILE	0	-0.020	-0.002	8.563	0.066	0.066	0.000	0.000	0.000	0.000
68	A	93	ARG	1	0.823	0.908	12.745	0.083	0.083	0.000	0.000	0.000	0.000
69	A	94	TYR	0	-0.048	-0.052	14.801	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	95	ARG	1	0.794	0.882	17.816	-0.091	-0.091	0.000	0.000	0.000	0.000
71	A	96	ASP	-1	-0.919	-0.960	19.158	0.182	0.182	0.000	0.000	0.000	0.000
72	A	97	GLY	0	-0.040	-0.014	18.108	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	98	LYS	1	0.810	0.907	18.943	-0.095	-0.095	0.000	0.000	0.000	0.000
74	A	99	ILE	0	0.020	0.015	20.057	0.005	0.005	0.000	0.000	0.000	0.000
75	A	100	ASP	-1	-0.887	-0.944	23.030	0.046	0.046	0.000	0.000	0.000	0.000
76	A	101	GLY	0	0.065	0.037	26.269	0.002	0.002	0.000	0.000	0.000	0.000
77	A	102	TYR	0	0.028	0.014	23.711	0.013	0.013	0.000	0.000	0.000	0.000
78	A	103	THR	0	-0.040	-0.017	23.625	0.007	0.007	0.000	0.000	0.000	0.000
79	A	104	SER	0	-0.014	0.008	23.150	0.014	0.014	0.000	0.000	0.000	0.000
80	A	105	ARG	1	0.852	0.903	18.276	0.036	0.036	0.000	0.000	0.000	0.000
81	A	106	LEU	0	-0.076	-0.027	16.059	0.003	0.003	0.000	0.000	0.000	0.000
82	A	107	HIS	0	-0.041	-0.029	17.070	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	108	TYR	0	-0.056	-0.059	18.692	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	109	ILE	0	0.085	0.025	13.776	0.028	0.028	0.000	0.000	0.000	0.000
85	A	110	SER	0	-0.043	-0.063	15.660	0.059	0.059	0.000	0.000	0.000	0.000
86	A	111	ASP	-1	-0.869	-0.936	17.869	0.207	0.207	0.000	0.000	0.000	0.000
87	A	112	TRP	0	0.013	0.004	8.069	0.094	0.094	0.000	0.000	0.000	0.000
88	A	113	ILE	0	-0.015	-0.014	12.490	0.067	0.067	0.000	0.000	0.000	0.000
89	A	114	ASN	0	-0.033	-0.012	14.168	0.062	0.062	0.000	0.000	0.000	0.000
90	A	115	ASN	0	0.025	0.014	14.734	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	116	ALA	0	0.038	0.022	11.203	0.012	0.012	0.000	0.000	0.000	0.000
92	A	117	VAL	0	-0.037	-0.027	13.350	0.048	0.048	0.000	0.000	0.000	0.000
93	A	118	ARG	1	0.856	0.927	14.873	-0.278	-0.278	0.000	0.000	0.000	0.000
94	A	119	GLN	0	-0.010	0.003	14.994	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	120	GLY	0	-0.022	0.000	14.331	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	121	LEU	0	-0.048	-0.018	10.087	0.053	0.053	0.000	0.000	0.000	0.000
97	A	122	LEU	0	-0.025	-0.014	6.986	0.408	0.408	0.000	0.000	0.000	0.000
98	A	123	GLU	-1	-0.837	-0.909	10.281	0.647	0.647	0.000	0.000	0.000	0.000
99	A	124	ASP	-1	-0.788	-0.899	11.690	0.562	0.562	0.000	0.000	0.000	0.000
100	A	125	VAL	0	0.002	0.001	10.728	-0.085	-0.085	0.000	0.000	0.000	0.000
101	A	126	THR	0	-0.026	-0.032	14.030	-0.080	-0.080	0.000	0.000	0.000	0.000
102	A	127	ALA	0	-0.036	-0.029	16.615	-0.055	-0.055	0.000	0.000	0.000	0.000
103	A	128	ALA	0	-0.016	0.012	16.682	-0.036	-0.036	0.000	0.000	0.000	0.000
104	A	129	TYR	0	-0.034	-0.017	15.041	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	130	SER	0	-0.048	-0.038	19.481	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	131	PRO	0	0.003	0.007	21.397	0.006	0.006	0.000	0.000	0.000	0.000
107	A	132	PHE	0	-0.047	-0.017	23.579	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	133	LYS	1	0.892	0.927	23.300	-0.167	-0.167	0.000	0.000	0.000	0.000
109	A	134	GLN	0	-0.065	-0.023	22.902	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	135	LYS	1	0.893	0.947	24.722	-0.102	-0.102	0.000	0.000	0.000	0.000
111	A	136	LEU	0	0.003	0.006	21.416	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	137	SER	0	0.017	-0.010	25.419	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	138	LEU	0	-0.050	-0.006	22.756	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	139	SER	0	-0.026	-0.016	26.469	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	140	TYR	0	0.008	0.025	25.807	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	141	MET	0	-0.021	-0.009	23.680	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	142	SER	0	-0.078	-0.069	27.525	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	143	THR	0	-0.043	-0.031	30.641	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	144	HIS	1	0.832	0.927	29.832	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	145	PRO	0	0.106	0.062	30.452	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	146	GLU	-1	-0.839	-0.946	31.398	0.000	0.000	0.000	0.000	0.000	0.000
122	A	147	LEU	0	-0.066	-0.025	26.897	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	148	TYR	0	0.032	0.014	23.837	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	149	LYS	1	0.920	0.974	27.659	0.050	0.050	0.000	0.000	0.000	0.000
125	A	150	SER	0	0.021	0.001	26.447	0.000	0.000	0.000	0.000	0.000	0.000
126	A	151	LEU	0	-0.048	-0.022	27.506	0.008	0.008	0.000	0.000	0.000	0.000
127	A	152	LYS	1	0.869	0.943	30.784	0.023	0.023	0.000	0.000	0.000	0.000
128	A	153	ASN	0	0.004	0.003	33.549	0.001	0.001	0.000	0.000	0.000	0.000
129	A	154	SER	0	-0.012	0.005	32.525	0.002	0.002	0.000	0.000	0.000	0.000
130	A	155	PRO	0	0.057	0.027	33.754	0.003	0.003	0.000	0.000	0.000	0.000
131	A	156	GLU	-1	-0.846	-0.933	34.619	0.020	0.020	0.000	0.000	0.000	0.000
132	A	157	ASN	0	-0.002	-0.011	29.654	0.011	0.011	0.000	0.000	0.000	0.000
133	A	158	VAL	0	0.012	0.010	30.217	0.007	0.007	0.000	0.000	0.000	0.000
134	A	159	ALA	0	-0.014	0.000	31.698	0.006	0.006	0.000	0.000	0.000	0.000
135	A	160	GLN	0	0.004	0.004	28.509	0.002	0.002	0.000	0.000	0.000	0.000
136	A	161	MET	0	0.038	0.013	23.674	0.010	0.010	0.000	0.000	0.000	0.000
137	A	162	ALA	0	0.024	0.010	28.176	0.008	0.008	0.000	0.000	0.000	0.000
138	A	163	LYS	1	0.830	0.915	30.540	-0.050	-0.050	0.000	0.000	0.000	0.000
139	A	164	TYR	0	0.047	0.013	25.065	0.010	0.010	0.000	0.000	0.000	0.000
140	A	165	GLU	-1	-0.722	-0.807	26.425	0.067	0.067	0.000	0.000	0.000	0.000
141	A	166	LYS	1	0.900	0.962	27.411	-0.053	-0.053	0.000	0.000	0.000	0.000
142	A	167	ALA	0	-0.031	0.002	27.499	0.003	0.003	0.000	0.000	0.000	0.000
143	A	168	LEU	0	0.005	-0.003	22.044	0.011	0.011	0.000	0.000	0.000	0.000
144	A	169	SER	0	-0.002	-0.011	25.826	0.007	0.007	0.000	0.000	0.000	0.000
145	A	170	GLY	0	-0.032	-0.020	28.050	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	171	LYS	1	0.922	0.974	25.130	-0.137	-0.137	0.000	0.000	0.000	0.000
147	A	172	GLU	-1	-0.854	-0.909	25.403	0.173	0.173	0.000	0.000	0.000	0.000
148	A	173	VAL	0	0.004	0.002	19.805	0.017	0.017	0.000	0.000	0.000	0.000
149	A	174	HIS	0	0.038	0.014	19.753	-0.031	-0.031	0.000	0.000	0.000	0.000
150	A	175	TYR	0	-0.022	-0.020	18.815	0.022	0.022	0.000	0.000	0.000	0.000
151	A	176	LEU	0	0.016	0.029	17.831	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	177	PRO	0	0.007	0.012	20.115	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	178	LYS	1	0.876	0.922	21.326	-0.049	-0.049	0.000	0.000	0.000	0.000
154	A	179	ASP	-1	-0.892	-0.936	22.355	0.097	0.097	0.000	0.000	0.000	0.000
155	A	180	LYS	1	0.817	0.896	22.304	-0.113	-0.113	0.000	0.000	0.000	0.000
156	A	181	LEU	0	-0.027	0.002	16.532	0.014	0.014	0.000	0.000	0.000	0.000
157	A	182	GLU	-1	-0.805	-0.918	20.326	0.057	0.057	0.000	0.000	0.000	0.000
158	A	183	PRO	0	-0.078	-0.040	19.327	0.008	0.008	0.000	0.000	0.000	0.000
159	A	184	ASP	-1	-0.888	-0.943	18.389	0.087	0.087	0.000	0.000	0.000	0.000
160	A	185	GLY	0	-0.016	0.000	15.856	0.023	0.023	0.000	0.000	0.000	0.000
161	A	186	LEU	0	0.002	-0.007	15.678	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	187	PRO	0	0.032	0.010	14.950	0.040	0.040	0.000	0.000	0.000	0.000
163	A	188	TRP	0	-0.012	-0.008	13.929	0.041	0.041	0.000	0.000	0.000	0.000
164	A	189	ILE	0	-0.016	0.008	11.027	0.085	0.085	0.000	0.000	0.000	0.000
165	A	190	LYS	1	0.964	0.986	7.904	-0.804	-0.804	0.000	0.000	0.000	0.000
166	A	191	ASN	0	0.055	0.007	6.062	-0.044	-0.044	0.000	0.000	0.000	0.000
167	A	192	GLY	0	-0.017	-0.007	3.329	0.026	0.403	0.073	-0.172	-0.277	0.001
168	A	193	ASP	-1	-0.746	-0.820	3.437	1.335	2.293	0.026	-0.412	-0.571	-0.003
169	A	194	ILE	0	0.029	0.014	5.047	-0.565	-0.565	0.000	0.000	0.000	0.000
170	A	195	ILE	0	-0.046	-0.027	7.132	0.009	0.009	0.000	0.000	0.000	0.000
171	A	196	ALA	0	0.029	0.017	10.588	-0.113	-0.113	0.000	0.000	0.000	0.000
172	A	197	LEU	0	-0.009	-0.011	13.165	0.013	0.013	0.000	0.000	0.000	0.000
173	A	198	THR	0	0.029	-0.004	16.325	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	199	THR	0	-0.076	-0.063	19.345	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	200	ASN	0	0.025	0.015	22.546	0.004	0.004	0.000	0.000	0.000	0.000
176	A	201	THR	0	0.001	0.002	24.473	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	202	PRO	0	0.012	-0.011	26.675	0.006	0.006	0.000	0.000	0.000	0.000
178	A	203	GLY	0	0.025	0.028	27.767	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	204	LEU	0	0.031	0.001	22.366	0.001	0.001	0.000	0.000	0.000	0.000
180	A	205	ASP	-1	-0.751	-0.833	19.712	0.138	0.138	0.000	0.000	0.000	0.000
181	A	206	VAL	0	-0.022	-0.031	15.086	0.011	0.011	0.000	0.000	0.000	0.000
182	A	207	SER	0	-0.070	-0.031	18.373	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	208	HIS	0	-0.016	-0.020	13.921	0.003	0.003	0.000	0.000	0.000	0.000
184	A	209	MET	0	0.033	0.022	10.070	0.108	0.108	0.000	0.000	0.000	0.000
185	A	210	GLY	0	0.010	0.006	8.819	-0.095	-0.095	0.000	0.000	0.000	0.000
186	A	211	ILE	0	-0.008	0.005	2.835	-0.335	0.248	0.059	-0.183	-0.459	0.000
187	A	212	ALA	0	-0.012	0.004	6.700	-0.098	-0.098	0.000	0.000	0.000	0.000
188	A	213	ILE	0	0.025	0.005	7.018	0.043	0.043	0.000	0.000	0.000	0.000
189	A	214	TYR	0	-0.031	-0.028	9.472	-0.044	-0.044	0.000	0.000	0.000	0.000
190	A	215	ILE	0	-0.002	-0.004	12.321	-0.039	-0.039	0.000	0.000	0.000	0.000
191	A	216	LYS	1	0.945	0.959	14.932	0.082	0.082	0.000	0.000	0.000	0.000
192	A	217	GLY	0	0.027	0.020	16.607	0.005	0.005	0.000	0.000	0.000	0.000
193	A	218	GLN	0	0.032	0.031	17.384	0.006	0.006	0.000	0.000	0.000	0.000
194	A	219	LEU	0	0.019	0.033	11.569	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	220	HIS	1	0.757	0.839	13.076	0.067	0.067	0.000	0.000	0.000	0.000
196	A	221	LEU	0	0.025	0.021	10.377	0.047	0.047	0.000	0.000	0.000	0.000
197	A	222	LEU	0	-0.008	0.011	6.506	0.033	0.033	0.000	0.000	0.000	0.000
198	A	223	HIS	0	0.023	0.006	8.879	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	224	ALA	0	0.107	0.067	10.963	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	225	SER	0	-0.033	-0.011	13.172	0.082	0.082	0.000	0.000	0.000	0.000
201	A	226	SER	0	0.071	0.025	16.583	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	227	LYS	1	0.906	0.954	19.774	0.102	0.102	0.000	0.000	0.000	0.000
203	A	228	GLU	-1	-0.867	-0.935	18.591	-0.181	-0.181	0.000	0.000	0.000	0.000
204	A	229	GLY	0	0.033	0.028	20.026	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	230	LYS	1	0.864	0.924	16.965	0.287	0.287	0.000	0.000	0.000	0.000
206	A	231	VAL	0	-0.018	0.001	10.369	0.041	0.041	0.000	0.000	0.000	0.000
207	A	232	VAL	0	-0.012	0.007	13.245	0.017	0.017	0.000	0.000	0.000	0.000
208	A	233	VAL	0	0.052	0.025	11.466	-0.039	-0.039	0.000	0.000	0.000	0.000
209	A	234	GLY	0	-0.024	-0.008	13.488	0.050	0.050	0.000	0.000	0.000	0.000
210	A	235	LYS	1	0.866	0.910	15.955	0.185	0.185	0.000	0.000	0.000	0.000
211	A	236	THR	0	-0.013	0.003	19.161	0.012	0.012	0.000	0.000	0.000	0.000
212	A	237	ALA	0	0.015	0.009	17.550	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	238	LEU	0	0.058	0.010	13.451	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	239	SER	0	0.005	-0.004	16.991	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	240	GLN	0	-0.040	-0.032	20.035	0.000	0.000	0.000	0.000	0.000	0.000
216	A	241	MET	0	-0.022	0.004	15.537	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	242	LEU	0	-0.011	-0.006	17.671	0.000	0.000	0.000	0.000	0.000	0.000
218	A	243	LYS	1	0.858	0.926	21.211	-0.072	-0.072	0.000	0.000	0.000	0.000
219	A	244	ASP	-1	-0.828	-0.890	23.972	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	245	ARG	1	0.897	0.961	20.114	0.001	0.001	0.000	0.000	0.000	0.000
221	A	246	LYS	1	0.957	0.952	25.293	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	247	SER	0	0.028	0.023	24.288	0.003	0.003	0.000	0.000	0.000	0.000
223	A	248	LEU	0	-0.011	0.037	19.564	0.006	0.006	0.000	0.000	0.000	0.000
224	A	249	THR	0	0.021	0.012	22.084	0.000	0.000	0.000	0.000	0.000	0.000
225	A	250	GLY	0	0.026	0.005	20.414	0.002	0.002	0.000	0.000	0.000	0.000
226	A	251	ILE	0	-0.029	0.001	14.178	-0.019	-0.019	0.000	0.000	0.000	0.000
227	A	252	ARG	1	0.915	0.946	14.848	-0.348	-0.348	0.000	0.000	0.000	0.000
228	A	253	VAL	0	-0.003	-0.001	10.668	-0.020	-0.020	0.000	0.000	0.000	0.000
229	A	254	LEU	0	0.004	0.006	9.229	-0.047	-0.047	0.000	0.000	0.000	0.000
230	A	255	ARG	1	0.768	0.848	6.239	-0.982	-0.982	0.000	0.000	0.000	0.000
231	A	256	MET	0	0.056	0.055	3.105	-0.422	0.482	0.102	-0.197	-0.809	-0.001

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