FMO DATABASE

FMODB ID: 7M2VK

Calculation Name: 5IWW-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IWW

Chain ID: D

ChEMBL ID:

UniProt ID: Q9LPZ1

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	300
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3894942.172893
FMO2-HF: Nuclear repulsion	3776454.089268
FMO2-HF: Total energy	-118488.083625
FMO2-MP2: Total energy	-118827.141134

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(D:15:PRO)

Summations of interaction energy for fragment #1(D:15:PRO)

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.
-3.392	0.152	0.345	-1.432	-2.456	0.002

Interaction energy analysis for fragmet #1(D:15:PRO)

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 : 0.000

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	D	17	VAL	0	0.129	0.049	3.796	-1.658	0.134	-0.027	-0.838	-0.927	0.005
4	D	18	VAL	0	0.026	0.024	6.935	0.275	0.275	0.000	0.000	0.000	0.000
5	D	19	THR	0	-0.016	0.010	3.342	0.266	0.700	0.027	-0.104	-0.356	0.000
6	D	20	TYR	0	-0.008	-0.017	2.538	-0.986	0.092	0.341	-0.431	-0.988	-0.003
7	D	21	ASN	0	0.034	0.044	6.215	0.209	0.209	0.000	0.000	0.000	0.000
8	D	22	THR	0	-0.062	-0.051	8.719	0.174	0.174	0.000	0.000	0.000	0.000
9	D	23	LEU	0	-0.003	0.002	7.333	0.084	0.084	0.000	0.000	0.000	0.000
10	D	24	ILE	0	0.020	0.017	9.872	0.059	0.059	0.000	0.000	0.000	0.000
11	D	25	ASP	-1	-0.795	-0.888	12.306	-0.036	-0.036	0.000	0.000	0.000	0.000
12	D	26	GLY	0	-0.057	-0.023	13.989	0.035	0.035	0.000	0.000	0.000	0.000
13	D	27	LEU	0	-0.004	-0.013	12.970	0.019	0.019	0.000	0.000	0.000	0.000
14	D	28	CYS	0	-0.023	-0.001	15.783	0.004	0.004	0.000	0.000	0.000	0.000
15	D	29	LYS	1	0.845	0.914	17.486	0.030	0.030	0.000	0.000	0.000	0.000
16	D	30	ALA	0	-0.049	-0.016	19.389	0.016	0.016	0.000	0.000	0.000	0.000
17	D	31	GLY	0	-0.028	-0.020	21.122	0.005	0.005	0.000	0.000	0.000	0.000
18	D	32	LYS	1	0.932	0.979	17.979	0.050	0.050	0.000	0.000	0.000	0.000
19	D	33	LEU	0	0.045	0.003	17.897	-0.026	-0.026	0.000	0.000	0.000	0.000
20	D	34	ASP	-1	-0.926	-0.945	18.151	-0.253	-0.253	0.000	0.000	0.000	0.000
21	D	35	GLU	-1	-0.918	-0.968	15.061	-0.164	-0.164	0.000	0.000	0.000	0.000
22	D	36	ALA	0	-0.035	-0.023	13.791	-0.058	-0.058	0.000	0.000	0.000	0.000
23	D	37	LEU	0	0.028	0.005	13.418	-0.081	-0.081	0.000	0.000	0.000	0.000
24	D	38	LYS	1	0.999	1.025	11.164	0.392	0.392	0.000	0.000	0.000	0.000
25	D	39	LEU	0	-0.029	-0.023	8.298	-0.083	-0.083	0.000	0.000	0.000	0.000
26	D	40	PHE	0	-0.028	-0.013	9.599	-0.209	-0.209	0.000	0.000	0.000	0.000
27	D	41	GLU	-1	-0.892	-0.972	11.173	-0.566	-0.566	0.000	0.000	0.000	0.000
28	D	42	GLU	-1	-0.875	-0.918	7.073	-1.132	-1.132	0.000	0.000	0.000	0.000
29	D	43	MET	0	-0.054	-0.026	6.582	-0.160	-0.160	0.000	0.000	0.000	0.000
30	D	44	VAL	0	-0.022	-0.008	7.838	-0.101	-0.101	0.000	0.000	0.000	0.000
31	D	45	GLU	-1	-0.972	-0.972	10.960	-0.750	-0.750	0.000	0.000	0.000	0.000
32	D	46	LYS	1	0.832	0.916	6.153	1.419	1.419	0.000	0.000	0.000	0.000
33	D	47	GLY	0	-0.012	0.000	7.320	-0.265	-0.265	0.000	0.000	0.000	0.000
34	D	48	ILE	0	-0.068	-0.030	3.601	-0.328	-0.088	0.004	-0.059	-0.185	0.000
35	D	49	LYS	1	0.915	0.952	8.022	0.973	0.973	0.000	0.000	0.000	0.000
36	D	50	PRO	0	0.035	0.017	10.812	-0.079	-0.079	0.000	0.000	0.000	0.000
37	D	51	ASP	-1	-0.829	-0.924	12.380	-0.536	-0.536	0.000	0.000	0.000	0.000
38	D	52	GLU	-1	-0.830	-0.925	14.553	-0.184	-0.184	0.000	0.000	0.000	0.000
39	D	53	PHE	0	-0.025	-0.002	13.847	0.044	0.044	0.000	0.000	0.000	0.000
40	D	54	THR	0	-0.030	-0.037	11.747	0.022	0.022	0.000	0.000	0.000	0.000
41	D	55	PHE	0	0.027	0.007	14.216	0.037	0.037	0.000	0.000	0.000	0.000
42	D	56	SER	0	-0.010	0.001	17.672	0.039	0.039	0.000	0.000	0.000	0.000
43	D	57	SER	0	-0.009	-0.008	15.809	0.033	0.033	0.000	0.000	0.000	0.000
44	D	58	VAL	0	0.032	-0.004	15.957	0.032	0.032	0.000	0.000	0.000	0.000
45	D	59	LEU	0	-0.004	-0.001	18.575	0.029	0.029	0.000	0.000	0.000	0.000
46	D	60	LYS	1	1.011	1.010	21.315	0.101	0.101	0.000	0.000	0.000	0.000
47	D	61	ALA	0	-0.046	-0.021	20.569	0.021	0.021	0.000	0.000	0.000	0.000
48	D	62	CYS	0	-0.035	-0.020	22.031	0.011	0.011	0.000	0.000	0.000	0.000
49	D	63	ALA	0	0.017	0.018	24.540	0.012	0.012	0.000	0.000	0.000	0.000
50	D	64	ARG	1	0.871	0.935	23.181	0.090	0.090	0.000	0.000	0.000	0.000
51	D	65	LEU	0	-0.039	-0.024	24.027	0.010	0.010	0.000	0.000	0.000	0.000
52	D	66	GLY	0	0.060	0.043	27.870	0.003	0.003	0.000	0.000	0.000	0.000
53	D	67	ALA	0	-0.030	0.002	25.196	-0.001	-0.001	0.000	0.000	0.000	0.000
54	D	68	LEU	0	0.038	-0.010	26.499	-0.015	-0.015	0.000	0.000	0.000	0.000
55	D	69	GLU	-1	-0.936	-0.961	28.112	-0.149	-0.149	0.000	0.000	0.000	0.000
56	D	70	LEU	0	0.030	0.018	20.507	-0.011	-0.011	0.000	0.000	0.000	0.000
57	D	71	GLY	0	0.068	0.018	23.668	-0.020	-0.020	0.000	0.000	0.000	0.000
58	D	72	LYS	1	0.967	0.974	25.148	0.124	0.124	0.000	0.000	0.000	0.000
59	D	73	GLN	0	-0.049	-0.021	23.367	0.010	0.010	0.000	0.000	0.000	0.000
60	D	74	ILE	0	0.003	0.003	19.058	-0.023	-0.023	0.000	0.000	0.000	0.000
61	D	75	HIS	0	0.083	0.090	21.905	-0.012	-0.012	0.000	0.000	0.000	0.000
62	D	76	GLY	0	0.033	0.017	24.694	-0.003	-0.003	0.000	0.000	0.000	0.000
63	D	77	TYR	0	-0.049	-0.039	15.752	-0.009	-0.009	0.000	0.000	0.000	0.000
64	D	78	VAL	0	-0.009	0.003	20.581	-0.024	-0.024	0.000	0.000	0.000	0.000
65	D	79	ILE	0	0.017	0.011	21.770	-0.007	-0.007	0.000	0.000	0.000	0.000
66	D	80	LYS	1	0.899	0.948	22.683	0.291	0.291	0.000	0.000	0.000	0.000
67	D	81	SER	0	-0.107	-0.064	18.662	-0.019	-0.019	0.000	0.000	0.000	0.000
68	D	82	GLY	0	-0.006	0.000	20.284	-0.025	-0.025	0.000	0.000	0.000	0.000
69	D	83	PHE	0	0.000	-0.010	16.928	0.001	0.001	0.000	0.000	0.000	0.000
70	D	84	GLU	-1	-0.893	-0.954	22.700	-0.168	-0.168	0.000	0.000	0.000	0.000
71	D	85	GLY	0	-0.025	-0.001	26.409	0.002	0.002	0.000	0.000	0.000	0.000
72	D	86	ASN	0	-0.046	-0.030	21.141	0.018	0.018	0.000	0.000	0.000	0.000
73	D	87	VAL	0	0.113	0.057	24.668	-0.003	-0.003	0.000	0.000	0.000	0.000
74	D	88	VAL	0	0.001	0.015	20.363	0.006	0.006	0.000	0.000	0.000	0.000
75	D	89	VAL	0	-0.018	-0.021	20.100	0.001	0.001	0.000	0.000	0.000	0.000
76	D	90	TYR	0	0.027	0.005	22.709	-0.001	-0.001	0.000	0.000	0.000	0.000
77	D	91	ASN	0	0.063	0.021	26.240	0.010	0.010	0.000	0.000	0.000	0.000
78	D	92	ALA	0	-0.019	-0.005	23.407	0.009	0.009	0.000	0.000	0.000	0.000
79	D	93	LEU	0	-0.012	-0.005	24.987	0.004	0.004	0.000	0.000	0.000	0.000
80	D	94	ILE	0	-0.024	-0.001	26.937	0.008	0.008	0.000	0.000	0.000	0.000
81	D	95	ASP	-1	-0.856	-0.919	27.562	-0.079	-0.079	0.000	0.000	0.000	0.000
82	D	96	MET	0	-0.042	-0.011	25.761	0.008	0.008	0.000	0.000	0.000	0.000
83	D	97	TYR	0	0.000	-0.059	28.304	0.007	0.007	0.000	0.000	0.000	0.000
84	D	98	SER	0	-0.014	-0.001	31.349	0.009	0.009	0.000	0.000	0.000	0.000
85	D	99	LYS	1	0.797	0.883	29.997	0.078	0.078	0.000	0.000	0.000	0.000
86	D	100	CYS	0	-0.053	0.001	29.934	0.001	0.001	0.000	0.000	0.000	0.000
87	D	101	GLY	0	-0.001	0.003	32.913	0.000	0.000	0.000	0.000	0.000	0.000
88	D	102	LEU	0	-0.035	-0.017	33.835	0.004	0.004	0.000	0.000	0.000	0.000
89	D	103	LEU	0	0.039	0.001	35.406	-0.004	-0.004	0.000	0.000	0.000	0.000
90	D	104	GLU	-1	-0.911	-0.955	37.539	-0.069	-0.069	0.000	0.000	0.000	0.000
91	D	105	GLU	-1	-0.960	-0.983	33.484	-0.110	-0.110	0.000	0.000	0.000	0.000
92	D	106	ALA	0	0.009	0.003	32.930	-0.005	-0.005	0.000	0.000	0.000	0.000
93	D	107	ARG	1	0.839	0.915	33.989	0.067	0.067	0.000	0.000	0.000	0.000
94	D	108	LYS	1	0.952	0.979	34.977	0.106	0.106	0.000	0.000	0.000	0.000
95	D	109	VAL	0	0.005	0.015	29.480	-0.003	-0.003	0.000	0.000	0.000	0.000
96	D	110	PHE	0	-0.005	-0.023	32.193	-0.002	-0.002	0.000	0.000	0.000	0.000
97	D	111	ASP	-1	-0.866	-0.941	34.079	-0.079	-0.079	0.000	0.000	0.000	0.000
98	D	112	GLU	-1	-0.957	-0.974	31.629	-0.138	-0.138	0.000	0.000	0.000	0.000
99	D	113	MET	0	-0.065	-0.007	29.646	-0.007	-0.007	0.000	0.000	0.000	0.000
100	D	114	PRO	0	-0.055	-0.013	30.627	0.011	0.011	0.000	0.000	0.000	0.000
101	D	115	GLU	-1	-0.958	-0.976	29.646	-0.089	-0.089	0.000	0.000	0.000	0.000
102	D	116	LYS	1	0.867	0.931	31.420	0.078	0.078	0.000	0.000	0.000	0.000
103	D	117	ASP	-1	-0.790	-0.883	28.956	-0.067	-0.067	0.000	0.000	0.000	0.000
104	D	118	VAL	0	0.030	-0.010	32.565	-0.002	-0.002	0.000	0.000	0.000	0.000
105	D	119	VAL	0	0.003	0.013	28.271	0.002	0.002	0.000	0.000	0.000	0.000
106	D	120	THR	0	0.040	0.045	30.854	-0.005	-0.005	0.000	0.000	0.000	0.000
107	D	121	TYR	0	-0.011	-0.008	32.119	-0.002	-0.002	0.000	0.000	0.000	0.000
108	D	122	ASN	0	0.009	0.014	33.795	0.000	0.000	0.000	0.000	0.000	0.000
109	D	123	THR	0	-0.054	-0.066	29.918	0.001	0.001	0.000	0.000	0.000	0.000
110	D	124	LEU	0	0.001	0.003	33.116	0.000	0.000	0.000	0.000	0.000	0.000
111	D	125	ILE	0	0.012	0.001	35.560	0.002	0.002	0.000	0.000	0.000	0.000
112	D	126	ASP	-1	-0.801	-0.908	34.907	-0.044	-0.044	0.000	0.000	0.000	0.000
113	D	127	GLY	0	-0.005	-0.004	36.048	0.001	0.001	0.000	0.000	0.000	0.000
114	D	128	LEU	0	-0.023	-0.009	36.724	0.001	0.001	0.000	0.000	0.000	0.000
115	D	129	CYS	0	-0.051	-0.032	40.207	0.004	0.004	0.000	0.000	0.000	0.000
116	D	130	LYS	1	0.799	0.898	34.779	0.050	0.050	0.000	0.000	0.000	0.000
117	D	131	ALA	0	-0.003	0.015	40.269	0.001	0.001	0.000	0.000	0.000	0.000
118	D	132	GLY	0	-0.061	-0.029	41.903	0.001	0.001	0.000	0.000	0.000	0.000
119	D	133	LYS	1	0.942	0.988	42.110	0.061	0.061	0.000	0.000	0.000	0.000
120	D	134	LEU	0	0.013	-0.008	44.376	-0.001	-0.001	0.000	0.000	0.000	0.000
121	D	135	ASP	-1	-0.838	-0.920	46.551	-0.034	-0.034	0.000	0.000	0.000	0.000
122	D	136	GLU	-1	-0.994	-1.014	43.285	-0.050	-0.050	0.000	0.000	0.000	0.000
123	D	137	ALA	0	0.019	0.009	42.569	-0.002	-0.002	0.000	0.000	0.000	0.000
124	D	138	LEU	0	-0.011	-0.007	43.547	0.001	0.001	0.000	0.000	0.000	0.000
125	D	139	LYS	1	0.986	1.006	44.475	0.051	0.051	0.000	0.000	0.000	0.000
126	D	140	LEU	0	-0.048	-0.012	38.474	-0.001	-0.001	0.000	0.000	0.000	0.000
127	D	141	PHE	0	0.024	-0.007	42.440	0.000	0.000	0.000	0.000	0.000	0.000
128	D	142	GLU	-1	-0.961	-0.977	43.563	-0.034	-0.034	0.000	0.000	0.000	0.000
129	D	143	GLU	-1	-0.833	-0.917	41.044	-0.058	-0.058	0.000	0.000	0.000	0.000
130	D	144	MET	0	-0.061	-0.027	37.679	-0.001	-0.001	0.000	0.000	0.000	0.000
131	D	145	VAL	0	-0.049	-0.030	41.615	0.002	0.002	0.000	0.000	0.000	0.000
132	D	146	GLU	-1	-0.932	-0.970	44.330	-0.036	-0.036	0.000	0.000	0.000	0.000
133	D	147	LYS	1	0.854	0.936	40.384	0.058	0.058	0.000	0.000	0.000	0.000
134	D	148	GLY	0	-0.025	-0.006	41.232	-0.001	-0.001	0.000	0.000	0.000	0.000
135	D	149	ILE	0	-0.027	-0.010	36.730	0.002	0.002	0.000	0.000	0.000	0.000
136	D	150	LYS	1	0.897	0.945	38.569	0.021	0.021	0.000	0.000	0.000	0.000
137	D	151	PRO	0	0.008	-0.002	38.368	-0.001	-0.001	0.000	0.000	0.000	0.000
138	D	152	ASP	-1	-0.776	-0.887	35.150	-0.019	-0.019	0.000	0.000	0.000	0.000
139	D	153	GLU	-1	-0.872	-0.931	38.004	0.000	0.000	0.000	0.000	0.000	0.000
140	D	154	PHE	0	-0.026	0.003	36.200	0.000	0.000	0.000	0.000	0.000	0.000
141	D	155	THR	0	0.043	0.043	37.998	-0.002	-0.002	0.000	0.000	0.000	0.000
142	D	156	PHE	0	0.027	0.013	40.015	-0.001	-0.001	0.000	0.000	0.000	0.000
143	D	157	SER	0	0.011	0.016	41.033	-0.001	-0.001	0.000	0.000	0.000	0.000
144	D	158	SER	0	-0.080	-0.099	39.891	0.000	0.000	0.000	0.000	0.000	0.000
145	D	159	VAL	0	0.024	0.009	42.275	-0.001	-0.001	0.000	0.000	0.000	0.000
146	D	160	LEU	0	0.009	0.011	44.875	0.000	0.000	0.000	0.000	0.000	0.000
147	D	161	LYS	1	0.956	0.977	41.321	0.019	0.019	0.000	0.000	0.000	0.000
148	D	162	ALA	0	-0.035	-0.010	45.433	0.000	0.000	0.000	0.000	0.000	0.000
149	D	163	CYS	0	-0.021	-0.018	47.351	0.000	0.000	0.000	0.000	0.000	0.000
150	D	164	ALA	0	-0.008	0.007	50.124	0.000	0.000	0.000	0.000	0.000	0.000
151	D	165	ARG	1	0.834	0.918	44.567	0.031	0.031	0.000	0.000	0.000	0.000
152	D	166	LEU	0	0.007	0.002	49.748	0.000	0.000	0.000	0.000	0.000	0.000
153	D	167	GLY	0	0.020	0.029	52.868	0.000	0.000	0.000	0.000	0.000	0.000
154	D	168	ALA	0	-0.013	0.004	52.677	0.001	0.001	0.000	0.000	0.000	0.000
155	D	169	LEU	0	0.044	-0.005	54.191	0.000	0.000	0.000	0.000	0.000	0.000
156	D	170	GLU	-1	-0.953	-0.981	56.029	-0.014	-0.014	0.000	0.000	0.000	0.000
157	D	171	LEU	0	0.019	0.014	49.293	0.001	0.001	0.000	0.000	0.000	0.000
158	D	172	GLY	0	0.073	0.028	51.561	0.001	0.001	0.000	0.000	0.000	0.000
159	D	173	LYS	1	0.977	0.979	52.576	0.013	0.013	0.000	0.000	0.000	0.000
160	D	174	GLN	0	-0.026	-0.007	52.859	0.000	0.000	0.000	0.000	0.000	0.000
161	D	175	ILE	0	-0.018	-0.005	47.464	0.001	0.001	0.000	0.000	0.000	0.000
162	D	176	HIS	0	0.077	0.082	49.830	0.000	0.000	0.000	0.000	0.000	0.000
163	D	177	GLY	0	0.038	0.023	51.849	0.002	0.002	0.000	0.000	0.000	0.000
164	D	178	TYR	0	-0.045	-0.031	44.714	0.001	0.001	0.000	0.000	0.000	0.000
165	D	179	VAL	0	0.011	0.003	46.038	0.001	0.001	0.000	0.000	0.000	0.000
166	D	180	ILE	0	0.004	0.012	48.074	0.002	0.002	0.000	0.000	0.000	0.000
167	D	181	LYS	1	0.887	0.943	50.132	0.011	0.011	0.000	0.000	0.000	0.000
168	D	182	SER	0	-0.102	-0.063	44.639	0.000	0.000	0.000	0.000	0.000	0.000
169	D	183	GLY	0	-0.004	0.010	44.901	0.001	0.001	0.000	0.000	0.000	0.000
170	D	184	PHE	0	-0.009	-0.022	40.495	0.002	0.002	0.000	0.000	0.000	0.000
171	D	185	GLU	-1	-0.894	-0.952	45.956	0.003	0.003	0.000	0.000	0.000	0.000
172	D	186	SER	0	-0.028	-0.012	45.296	0.000	0.000	0.000	0.000	0.000	0.000
173	D	187	ASN	0	-0.061	-0.035	40.680	0.000	0.000	0.000	0.000	0.000	0.000
174	D	188	VAL	0	0.122	0.056	43.199	-0.003	-0.003	0.000	0.000	0.000	0.000
175	D	189	VAL	0	0.009	0.020	39.982	-0.002	-0.002	0.000	0.000	0.000	0.000
176	D	190	VAL	0	-0.025	-0.033	42.806	-0.003	-0.003	0.000	0.000	0.000	0.000
177	D	191	TYR	0	0.040	0.011	44.983	-0.002	-0.002	0.000	0.000	0.000	0.000
178	D	192	ASN	0	0.028	-0.007	45.298	0.000	0.000	0.000	0.000	0.000	0.000
179	D	193	ALA	0	-0.032	-0.011	45.550	-0.001	-0.001	0.000	0.000	0.000	0.000
180	D	194	LEU	0	0.009	0.007	47.634	-0.002	-0.002	0.000	0.000	0.000	0.000
181	D	195	ILE	0	-0.011	0.008	50.800	-0.001	-0.001	0.000	0.000	0.000	0.000
182	D	196	ASP	-1	-0.849	-0.927	49.517	-0.015	-0.015	0.000	0.000	0.000	0.000
183	D	197	MET	0	-0.051	-0.019	50.954	-0.001	-0.001	0.000	0.000	0.000	0.000
184	D	198	TYR	0	0.009	-0.051	52.668	-0.001	-0.001	0.000	0.000	0.000	0.000
185	D	199	SER	0	-0.034	-0.016	55.018	0.000	0.000	0.000	0.000	0.000	0.000
186	D	200	LYS	1	0.820	0.904	50.930	0.014	0.014	0.000	0.000	0.000	0.000
187	D	201	CYS	0	-0.050	0.006	55.168	-0.002	-0.002	0.000	0.000	0.000	0.000
188	D	202	GLY	0	-0.026	-0.001	57.961	0.000	0.000	0.000	0.000	0.000	0.000
189	D	203	LEU	0	-0.033	-0.023	59.783	0.001	0.001	0.000	0.000	0.000	0.000
190	D	204	LEU	0	0.016	-0.007	59.587	0.001	0.001	0.000	0.000	0.000	0.000
191	D	205	GLU	-1	-0.943	-0.956	60.809	-0.001	-0.001	0.000	0.000	0.000	0.000
192	D	206	GLU	-1	-0.873	-0.950	58.895	-0.004	-0.004	0.000	0.000	0.000	0.000
193	D	207	ALA	0	0.000	-0.002	56.303	0.001	0.001	0.000	0.000	0.000	0.000
194	D	208	ARG	1	0.875	0.942	56.696	-0.001	-0.001	0.000	0.000	0.000	0.000
195	D	209	LYS	1	0.921	0.961	58.540	0.004	0.004	0.000	0.000	0.000	0.000
196	D	210	VAL	0	-0.007	0.003	52.617	0.001	0.001	0.000	0.000	0.000	0.000
197	D	211	PHE	0	-0.013	-0.024	53.965	0.001	0.001	0.000	0.000	0.000	0.000
198	D	212	ASP	-1	-0.888	-0.958	55.105	0.005	0.005	0.000	0.000	0.000	0.000
199	D	213	GLU	-1	-0.974	-0.969	54.626	0.003	0.003	0.000	0.000	0.000	0.000
200	D	214	MET	0	-0.078	-0.015	48.698	0.001	0.001	0.000	0.000	0.000	0.000
201	D	215	PRO	0	-0.030	-0.012	49.446	0.001	0.001	0.000	0.000	0.000	0.000
202	D	216	GLU	-1	-0.959	-0.979	45.190	0.022	0.022	0.000	0.000	0.000	0.000
203	D	217	LYS	1	0.906	0.946	49.103	-0.011	-0.011	0.000	0.000	0.000	0.000
204	D	218	ASP	-1	-0.783	-0.900	44.325	0.008	0.008	0.000	0.000	0.000	0.000
205	D	219	VAL	0	0.049	-0.003	45.843	-0.001	-0.001	0.000	0.000	0.000	0.000
206	D	220	VAL	0	-0.014	0.008	43.883	-0.002	-0.002	0.000	0.000	0.000	0.000
207	D	221	THR	0	-0.024	0.027	47.197	-0.002	-0.002	0.000	0.000	0.000	0.000
208	D	222	TYR	0	0.059	0.020	49.810	-0.001	-0.001	0.000	0.000	0.000	0.000
209	D	223	ASN	0	0.011	0.016	48.063	-0.001	-0.001	0.000	0.000	0.000	0.000
210	D	224	THR	0	-0.056	-0.033	48.950	-0.002	-0.002	0.000	0.000	0.000	0.000
211	D	225	LEU	0	0.028	0.014	51.476	-0.001	-0.001	0.000	0.000	0.000	0.000
212	D	226	ILE	0	-0.018	0.001	54.587	-0.001	-0.001	0.000	0.000	0.000	0.000
213	D	227	ASP	-1	-0.881	-0.938	53.250	-0.011	-0.011	0.000	0.000	0.000	0.000
214	D	228	GLY	0	0.044	0.016	55.286	-0.001	-0.001	0.000	0.000	0.000	0.000
215	D	229	LEU	0	-0.003	-0.002	57.158	-0.001	-0.001	0.000	0.000	0.000	0.000
216	D	230	CYS	0	-0.028	-0.015	58.249	0.000	0.000	0.000	0.000	0.000	0.000
217	D	231	LYS	1	0.835	0.916	54.401	0.012	0.012	0.000	0.000	0.000	0.000
218	D	232	ALA	0	-0.005	0.011	59.891	-0.001	-0.001	0.000	0.000	0.000	0.000
219	D	233	GLY	0	-0.042	-0.023	62.691	0.000	0.000	0.000	0.000	0.000	0.000
220	D	234	LYS	1	0.906	0.956	63.206	0.005	0.005	0.000	0.000	0.000	0.000
221	D	235	LEU	0	0.010	-0.001	62.770	0.000	0.000	0.000	0.000	0.000	0.000
222	D	236	ASP	-1	-0.872	-0.945	64.031	0.000	0.000	0.000	0.000	0.000	0.000
223	D	237	GLU	-1	-0.990	-0.999	63.316	0.000	0.000	0.000	0.000	0.000	0.000
224	D	238	ALA	0	0.010	0.003	59.870	0.001	0.001	0.000	0.000	0.000	0.000
225	D	239	LEU	0	-0.021	-0.011	60.108	0.001	0.001	0.000	0.000	0.000	0.000
226	D	240	LYS	1	0.969	0.978	61.749	-0.001	-0.001	0.000	0.000	0.000	0.000
227	D	241	LEU	0	0.007	0.019	56.570	0.001	0.001	0.000	0.000	0.000	0.000
228	D	242	PHE	0	0.015	0.000	54.787	0.001	0.001	0.000	0.000	0.000	0.000
229	D	243	GLU	-1	-0.939	-0.980	57.626	0.009	0.009	0.000	0.000	0.000	0.000
230	D	244	GLU	-1	-0.865	-0.918	57.928	0.010	0.010	0.000	0.000	0.000	0.000
231	D	245	MET	0	-0.098	-0.042	51.045	0.001	0.001	0.000	0.000	0.000	0.000
232	D	246	VAL	0	-0.050	-0.030	54.656	0.002	0.002	0.000	0.000	0.000	0.000
233	D	247	GLU	-1	-0.946	-0.970	56.257	0.013	0.013	0.000	0.000	0.000	0.000
234	D	248	LYS	1	0.834	0.925	54.246	-0.012	-0.012	0.000	0.000	0.000	0.000
235	D	249	GLY	0	-0.018	0.001	52.672	0.001	0.001	0.000	0.000	0.000	0.000
236	D	250	ILE	0	-0.041	-0.010	49.072	0.001	0.001	0.000	0.000	0.000	0.000
237	D	251	LYS	1	0.915	0.948	47.476	-0.022	-0.022	0.000	0.000	0.000	0.000
238	D	252	PRO	0	0.017	0.006	48.916	-0.001	-0.001	0.000	0.000	0.000	0.000
239	D	253	ASP	-1	-0.802	-0.893	46.311	0.003	0.003	0.000	0.000	0.000	0.000
240	D	254	GLU	-1	-0.877	-0.958	45.689	-0.005	-0.005	0.000	0.000	0.000	0.000
241	D	255	PHE	0	-0.023	-0.025	44.829	-0.001	-0.001	0.000	0.000	0.000	0.000
242	D	256	THR	0	-0.003	-0.027	49.913	0.000	0.000	0.000	0.000	0.000	0.000
243	D	257	PHE	0	0.029	0.012	50.998	0.000	0.000	0.000	0.000	0.000	0.000
244	D	258	SER	0	0.011	0.006	52.542	-0.001	-0.001	0.000	0.000	0.000	0.000
245	D	259	SER	0	-0.044	-0.025	53.332	-0.001	-0.001	0.000	0.000	0.000	0.000
246	D	260	VAL	0	0.030	0.007	55.914	0.000	0.000	0.000	0.000	0.000	0.000
247	D	261	LEU	0	0.034	0.030	56.411	0.000	0.000	0.000	0.000	0.000	0.000
248	D	262	LYS	1	0.981	0.998	55.588	0.008	0.008	0.000	0.000	0.000	0.000
249	D	263	ALA	0	-0.037	-0.013	59.990	0.000	0.000	0.000	0.000	0.000	0.000
250	D	264	CYS	0	-0.030	-0.030	61.901	0.000	0.000	0.000	0.000	0.000	0.000
251	D	265	ALA	0	-0.018	0.025	62.537	0.000	0.000	0.000	0.000	0.000	0.000
252	D	266	ARG	1	0.837	0.912	61.510	0.006	0.006	0.000	0.000	0.000	0.000
253	D	267	LEU	0	-0.004	-0.008	66.060	0.000	0.000	0.000	0.000	0.000	0.000
254	D	268	GLY	0	-0.021	0.018	68.567	0.000	0.000	0.000	0.000	0.000	0.000
255	D	269	ALA	0	0.008	0.009	66.243	0.001	0.001	0.000	0.000	0.000	0.000
256	D	270	LEU	0	0.091	0.039	66.647	0.001	0.001	0.000	0.000	0.000	0.000
257	D	271	GLU	-1	-0.916	-0.971	66.733	0.005	0.005	0.000	0.000	0.000	0.000
258	D	272	LEU	0	-0.020	-0.004	63.215	0.001	0.001	0.000	0.000	0.000	0.000
259	D	273	GLY	0	0.057	0.016	62.447	0.000	0.000	0.000	0.000	0.000	0.000
260	D	274	LYS	1	0.940	0.973	62.167	-0.004	-0.004	0.000	0.000	0.000	0.000
261	D	275	GLN	0	-0.027	-0.015	62.653	0.001	0.001	0.000	0.000	0.000	0.000
262	D	276	ILE	0	-0.002	0.006	57.595	0.001	0.001	0.000	0.000	0.000	0.000
263	D	277	HIS	0	0.028	0.037	57.979	0.000	0.000	0.000	0.000	0.000	0.000
264	D	278	GLY	0	0.018	0.013	58.187	0.001	0.001	0.000	0.000	0.000	0.000
265	D	279	TYR	0	-0.045	-0.029	52.891	0.001	0.001	0.000	0.000	0.000	0.000
266	D	280	VAL	0	0.019	0.033	53.442	0.001	0.001	0.000	0.000	0.000	0.000
267	D	281	ILE	0	0.004	0.007	53.365	0.001	0.001	0.000	0.000	0.000	0.000
268	D	282	LYS	1	0.875	0.936	53.787	-0.013	-0.013	0.000	0.000	0.000	0.000
269	D	283	SER	0	-0.085	-0.074	50.909	0.002	0.002	0.000	0.000	0.000	0.000
270	D	284	GLY	0	-0.032	-0.001	48.832	0.001	0.001	0.000	0.000	0.000	0.000
271	D	285	PHE	0	-0.022	-0.025	46.689	-0.001	-0.001	0.000	0.000	0.000	0.000
272	D	286	GLU	-1	-0.754	-0.883	50.559	0.003	0.003	0.000	0.000	0.000	0.000
273	D	287	SER	0	-0.018	-0.008	48.324	-0.001	-0.001	0.000	0.000	0.000	0.000
274	D	288	ASN	0	-0.020	-0.001	46.396	-0.002	-0.002	0.000	0.000	0.000	0.000
275	D	289	VAL	0	0.056	0.029	47.089	0.000	0.000	0.000	0.000	0.000	0.000
276	D	290	VAL	0	0.024	0.012	48.511	-0.001	-0.001	0.000	0.000	0.000	0.000
277	D	291	VAL	0	0.006	0.001	50.680	0.000	0.000	0.000	0.000	0.000	0.000
278	D	292	TYR	0	0.047	0.026	52.404	0.000	0.000	0.000	0.000	0.000	0.000
279	D	293	ASN	0	-0.046	-0.021	52.636	0.000	0.000	0.000	0.000	0.000	0.000
280	D	294	ALA	0	-0.008	0.012	55.275	0.000	0.000	0.000	0.000	0.000	0.000
281	D	295	LEU	0	0.009	0.009	56.438	0.000	0.000	0.000	0.000	0.000	0.000
282	D	296	ILE	0	-0.017	-0.004	57.497	0.000	0.000	0.000	0.000	0.000	0.000
283	D	297	ASP	-1	-0.959	-0.966	59.550	-0.007	-0.007	0.000	0.000	0.000	0.000
284	D	298	MET	0	-0.004	-0.024	60.927	0.000	0.000	0.000	0.000	0.000	0.000
285	D	299	TYR	0	-0.023	-0.048	62.319	0.000	0.000	0.000	0.000	0.000	0.000
286	D	300	SER	0	-0.016	-0.013	63.682	0.000	0.000	0.000	0.000	0.000	0.000
287	D	301	LYS	1	0.884	0.955	65.343	0.004	0.004	0.000	0.000	0.000	0.000
288	D	302	CYS	0	-0.091	-0.050	66.440	0.000	0.000	0.000	0.000	0.000	0.000
289	D	303	GLY	0	-0.042	-0.008	69.153	0.001	0.001	0.000	0.000	0.000	0.000
290	D	304	LEU	0	-0.009	-0.028	68.746	0.000	0.000	0.000	0.000	0.000	0.000
291	D	305	LEU	0	0.032	0.020	66.442	0.000	0.000	0.000	0.000	0.000	0.000
292	D	306	GLU	-1	-0.955	-0.981	66.998	0.000	0.000	0.000	0.000	0.000	0.000
293	D	307	GLU	-1	-0.909	-0.948	65.268	0.002	0.002	0.000	0.000	0.000	0.000
294	D	308	ALA	0	0.042	0.035	62.778	0.000	0.000	0.000	0.000	0.000	0.000
295	D	309	ARG	1	0.926	0.966	61.932	0.004	0.004	0.000	0.000	0.000	0.000
296	D	310	LYS	1	0.923	0.955	62.039	-0.003	-0.003	0.000	0.000	0.000	0.000
297	D	311	VAL	0	-0.002	0.005	57.809	0.000	0.000	0.000	0.000	0.000	0.000
298	D	312	PHE	0	-0.031	-0.024	56.417	0.000	0.000	0.000	0.000	0.000	0.000
299	D	313	ASP	-1	-1.005	-0.995	57.493	-0.003	-0.003	0.000	0.000	0.000	0.000
300	D	314	GLU	-1	-1.026	-1.021	54.167	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:15:PRO)