FMO DATABASE

FMODB ID: 6GNVZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3910292.996211
FMO2-HF: Nuclear repulsion	3791801.859107
FMO2-HF: Total energy	-118491.137104
FMO2-MP2: Total energy	-118830.161341

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.
-3.806	-0.466	0.811	-1.386	-2.764	0

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 : 0.002 / q_NPA : -0.020

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	0.094	0.041	3.863	-1.767	-0.304	-0.018	-0.688	-0.757	0.003
4	D	18	VAL	0	0.047	0.030	6.960	0.059	0.059	0.000	0.000	0.000	0.000
5	D	19	THR	0	-0.022	0.005	3.056	0.112	0.718	0.110	-0.187	-0.528	0.000
6	D	20	TYR	0	-0.013	-0.027	2.537	-1.207	-0.263	0.698	-0.414	-1.228	-0.002
7	D	21	ASN	0	0.029	0.017	6.333	0.077	0.077	0.000	0.000	0.000	0.000
8	D	22	THR	0	-0.046	-0.025	8.501	0.055	0.055	0.000	0.000	0.000	0.000
9	D	23	LEU	0	-0.018	0.001	8.035	0.010	0.010	0.000	0.000	0.000	0.000
10	D	24	ILE	0	0.035	0.016	9.693	0.013	0.013	0.000	0.000	0.000	0.000
11	D	25	ASP	-1	-0.725	-0.830	11.994	0.049	0.049	0.000	0.000	0.000	0.000
12	D	26	GLY	0	-0.033	-0.003	13.485	0.022	0.022	0.000	0.000	0.000	0.000
13	D	27	LEU	0	-0.021	-0.011	12.297	0.008	0.008	0.000	0.000	0.000	0.000
14	D	28	CYS	0	-0.021	0.001	15.598	0.002	0.002	0.000	0.000	0.000	0.000
15	D	29	LYS	1	0.792	0.866	16.598	-0.029	-0.029	0.000	0.000	0.000	0.000
16	D	30	ALA	0	-0.030	-0.012	18.614	0.007	0.007	0.000	0.000	0.000	0.000
17	D	31	GLY	0	-0.004	0.004	20.378	0.000	0.000	0.000	0.000	0.000	0.000
18	D	32	LYS	1	0.781	0.886	17.204	0.101	0.101	0.000	0.000	0.000	0.000
19	D	33	LEU	0	0.032	-0.006	17.577	-0.024	-0.024	0.000	0.000	0.000	0.000
20	D	34	ASP	-1	-0.916	-0.939	18.026	-0.221	-0.221	0.000	0.000	0.000	0.000
21	D	35	GLU	-1	-0.769	-0.886	14.540	-0.176	-0.176	0.000	0.000	0.000	0.000
22	D	36	ALA	0	-0.014	-0.007	13.428	-0.052	-0.052	0.000	0.000	0.000	0.000
23	D	37	LEU	0	0.005	0.004	13.363	-0.054	-0.054	0.000	0.000	0.000	0.000
24	D	38	LYS	1	0.937	0.973	9.782	0.523	0.523	0.000	0.000	0.000	0.000
25	D	39	LEU	0	-0.070	-0.036	7.046	-0.076	-0.076	0.000	0.000	0.000	0.000
26	D	40	PHE	0	0.014	-0.004	9.406	-0.155	-0.155	0.000	0.000	0.000	0.000
27	D	41	GLU	-1	-0.916	-0.970	11.533	-0.410	-0.410	0.000	0.000	0.000	0.000
28	D	42	GLU	-1	-0.854	-0.894	6.463	-1.197	-1.197	0.000	0.000	0.000	0.000
29	D	43	MET	0	-0.028	-0.007	6.798	-0.105	-0.105	0.000	0.000	0.000	0.000
30	D	44	VAL	0	0.010	0.001	7.737	-0.077	-0.077	0.000	0.000	0.000	0.000
31	D	45	GLU	-1	-0.876	-0.909	10.891	-0.823	-0.823	0.000	0.000	0.000	0.000
32	D	46	LYS	1	0.770	0.870	5.629	1.137	1.137	0.000	0.000	0.000	0.000
33	D	47	GLY	0	0.004	0.008	7.830	-0.133	-0.133	0.000	0.000	0.000	0.000
34	D	48	ILE	0	-0.065	-0.027	3.375	-0.197	0.130	0.021	-0.097	-0.251	-0.001
35	D	49	LYS	1	0.884	0.928	7.686	0.720	0.720	0.000	0.000	0.000	0.000
36	D	50	PRO	0	0.030	0.015	10.389	-0.026	-0.026	0.000	0.000	0.000	0.000
37	D	51	ASP	-1	-0.802	-0.902	12.273	-0.122	-0.122	0.000	0.000	0.000	0.000
38	D	52	GLU	-1	-0.807	-0.898	14.581	-0.028	-0.028	0.000	0.000	0.000	0.000
39	D	53	PHE	0	-0.033	0.013	13.565	0.019	0.019	0.000	0.000	0.000	0.000
40	D	54	THR	0	-0.003	-0.022	12.059	-0.014	-0.014	0.000	0.000	0.000	0.000
41	D	55	PHE	0	0.007	0.003	14.468	0.001	0.001	0.000	0.000	0.000	0.000
42	D	56	SER	0	-0.015	-0.030	17.977	0.019	0.019	0.000	0.000	0.000	0.000
43	D	57	SER	0	-0.035	-0.041	16.232	0.006	0.006	0.000	0.000	0.000	0.000
44	D	58	VAL	0	0.064	0.013	16.034	0.010	0.010	0.000	0.000	0.000	0.000
45	D	59	LEU	0	0.015	0.019	18.737	0.010	0.010	0.000	0.000	0.000	0.000
46	D	60	LYS	1	0.990	0.993	21.534	0.019	0.019	0.000	0.000	0.000	0.000
47	D	61	ALA	0	-0.049	-0.029	20.187	0.011	0.011	0.000	0.000	0.000	0.000
48	D	62	CYS	0	-0.040	-0.022	22.105	0.000	0.000	0.000	0.000	0.000	0.000
49	D	63	ALA	0	0.000	-0.002	24.588	0.006	0.006	0.000	0.000	0.000	0.000
50	D	64	ARG	1	0.795	0.898	22.115	0.043	0.043	0.000	0.000	0.000	0.000
51	D	65	LEU	0	-0.033	-0.012	24.077	0.005	0.005	0.000	0.000	0.000	0.000
52	D	66	GLY	0	0.061	0.047	27.875	-0.002	-0.002	0.000	0.000	0.000	0.000
53	D	67	ALA	0	-0.021	0.006	25.339	-0.003	-0.003	0.000	0.000	0.000	0.000
54	D	68	LEU	0	0.046	-0.006	26.558	-0.010	-0.010	0.000	0.000	0.000	0.000
55	D	69	GLU	-1	-0.827	-0.892	28.389	-0.097	-0.097	0.000	0.000	0.000	0.000
56	D	70	LEU	0	0.027	0.019	20.585	-0.007	-0.007	0.000	0.000	0.000	0.000
57	D	71	GLY	0	0.062	0.004	23.627	-0.011	-0.011	0.000	0.000	0.000	0.000
58	D	72	LYS	1	0.828	0.894	25.263	0.087	0.087	0.000	0.000	0.000	0.000
59	D	73	GLN	0	-0.050	-0.024	23.254	0.004	0.004	0.000	0.000	0.000	0.000
60	D	74	ILE	0	0.000	0.003	18.627	-0.016	-0.016	0.000	0.000	0.000	0.000
61	D	75	HIS	0	0.069	0.052	22.104	-0.006	-0.006	0.000	0.000	0.000	0.000
62	D	76	GLY	0	0.028	0.015	24.828	0.001	0.001	0.000	0.000	0.000	0.000
63	D	77	TYR	0	-0.044	-0.034	15.462	-0.011	-0.011	0.000	0.000	0.000	0.000
64	D	78	VAL	0	0.005	0.015	20.714	-0.011	-0.011	0.000	0.000	0.000	0.000
65	D	79	ILE	0	0.023	0.018	21.869	-0.001	-0.001	0.000	0.000	0.000	0.000
66	D	80	LYS	1	0.889	0.939	22.545	0.192	0.192	0.000	0.000	0.000	0.000
67	D	81	SER	0	-0.088	-0.055	18.347	-0.015	-0.015	0.000	0.000	0.000	0.000
68	D	82	GLY	0	0.008	0.008	20.139	-0.006	-0.006	0.000	0.000	0.000	0.000
69	D	83	PHE	0	-0.031	-0.020	16.552	0.010	0.010	0.000	0.000	0.000	0.000
70	D	84	GLU	-1	-0.887	-0.952	22.363	-0.087	-0.087	0.000	0.000	0.000	0.000
71	D	85	GLY	0	-0.010	-0.008	26.190	0.005	0.005	0.000	0.000	0.000	0.000
72	D	86	ASN	0	-0.034	-0.035	21.358	0.012	0.012	0.000	0.000	0.000	0.000
73	D	87	VAL	0	0.093	0.035	24.905	-0.004	-0.004	0.000	0.000	0.000	0.000
74	D	88	VAL	0	-0.016	0.009	20.088	0.001	0.001	0.000	0.000	0.000	0.000
75	D	89	VAL	0	-0.021	-0.017	20.103	-0.005	-0.005	0.000	0.000	0.000	0.000
76	D	90	TYR	0	-0.021	-0.049	22.712	-0.007	-0.007	0.000	0.000	0.000	0.000
77	D	91	ASN	0	0.053	0.015	26.342	-0.002	-0.002	0.000	0.000	0.000	0.000
78	D	92	ALA	0	-0.033	-0.006	23.154	0.002	0.002	0.000	0.000	0.000	0.000
79	D	93	LEU	0	-0.010	0.000	25.045	-0.004	-0.004	0.000	0.000	0.000	0.000
80	D	94	ILE	0	-0.028	-0.001	26.934	0.001	0.001	0.000	0.000	0.000	0.000
81	D	95	ASP	-1	-0.819	-0.910	27.380	-0.022	-0.022	0.000	0.000	0.000	0.000
82	D	96	MET	0	-0.058	0.000	25.732	0.001	0.001	0.000	0.000	0.000	0.000
83	D	97	TYR	0	0.016	-0.029	28.231	0.000	0.000	0.000	0.000	0.000	0.000
84	D	98	SER	0	-0.035	-0.011	31.417	0.003	0.003	0.000	0.000	0.000	0.000
85	D	99	LYS	1	0.807	0.890	29.254	0.024	0.024	0.000	0.000	0.000	0.000
86	D	100	CYS	0	-0.081	-0.022	29.993	-0.002	-0.002	0.000	0.000	0.000	0.000
87	D	101	GLY	0	0.014	0.011	32.954	-0.001	-0.001	0.000	0.000	0.000	0.000
88	D	102	LEU	0	-0.021	-0.009	33.915	0.002	0.002	0.000	0.000	0.000	0.000
89	D	103	LEU	0	0.026	0.001	35.487	-0.002	-0.002	0.000	0.000	0.000	0.000
90	D	104	GLU	-1	-0.816	-0.900	37.350	-0.030	-0.030	0.000	0.000	0.000	0.000
91	D	105	GLU	-1	-0.854	-0.902	33.568	-0.058	-0.058	0.000	0.000	0.000	0.000
92	D	106	ALA	0	0.007	0.008	33.092	-0.001	-0.001	0.000	0.000	0.000	0.000
93	D	107	ARG	1	0.755	0.842	34.147	0.024	0.024	0.000	0.000	0.000	0.000
94	D	108	LYS	1	0.835	0.899	35.368	0.055	0.055	0.000	0.000	0.000	0.000
95	D	109	VAL	0	0.003	0.002	29.536	0.000	0.000	0.000	0.000	0.000	0.000
96	D	110	PHE	0	0.011	-0.004	32.151	0.001	0.001	0.000	0.000	0.000	0.000
97	D	111	ASP	-1	-0.839	-0.904	34.074	-0.025	-0.025	0.000	0.000	0.000	0.000
98	D	112	GLU	-1	-0.924	-0.927	30.397	-0.070	-0.070	0.000	0.000	0.000	0.000
99	D	113	MET	0	-0.036	0.007	29.422	-0.001	-0.001	0.000	0.000	0.000	0.000
100	D	114	PRO	0	-0.040	0.002	30.264	0.005	0.005	0.000	0.000	0.000	0.000
101	D	115	GLU	-1	-0.949	-0.971	28.921	-0.001	-0.001	0.000	0.000	0.000	0.000
102	D	116	LYS	1	0.837	0.904	31.701	0.020	0.020	0.000	0.000	0.000	0.000
103	D	117	ASP	-1	-0.776	-0.862	30.233	0.015	0.015	0.000	0.000	0.000	0.000
104	D	118	VAL	0	0.030	0.008	32.411	-0.004	-0.004	0.000	0.000	0.000	0.000
105	D	119	VAL	0	-0.014	-0.007	28.134	-0.002	-0.002	0.000	0.000	0.000	0.000
106	D	120	THR	0	-0.005	-0.018	30.644	-0.006	-0.006	0.000	0.000	0.000	0.000
107	D	121	TYR	0	-0.032	-0.035	31.997	-0.004	-0.004	0.000	0.000	0.000	0.000
108	D	122	ASN	0	0.014	0.010	33.790	-0.005	-0.005	0.000	0.000	0.000	0.000
109	D	123	THR	0	-0.041	-0.033	29.873	-0.001	-0.001	0.000	0.000	0.000	0.000
110	D	124	LEU	0	0.002	0.005	32.945	-0.003	-0.003	0.000	0.000	0.000	0.000
111	D	125	ILE	0	0.009	0.003	35.612	-0.001	-0.001	0.000	0.000	0.000	0.000
112	D	126	ASP	-1	-0.796	-0.877	34.700	-0.006	-0.006	0.000	0.000	0.000	0.000
113	D	127	GLY	0	0.031	0.015	36.009	-0.001	-0.001	0.000	0.000	0.000	0.000
114	D	128	LEU	0	-0.029	-0.011	36.964	-0.001	-0.001	0.000	0.000	0.000	0.000
115	D	129	CYS	0	-0.018	-0.014	40.351	0.001	0.001	0.000	0.000	0.000	0.000
116	D	130	LYS	1	0.774	0.868	35.059	0.007	0.007	0.000	0.000	0.000	0.000
117	D	131	ALA	0	-0.001	0.003	40.301	0.000	0.000	0.000	0.000	0.000	0.000
118	D	132	GLY	0	-0.030	-0.007	41.997	0.000	0.000	0.000	0.000	0.000	0.000
119	D	133	LYS	1	0.813	0.910	42.322	0.026	0.026	0.000	0.000	0.000	0.000
120	D	134	LEU	0	0.005	-0.013	44.441	0.001	0.001	0.000	0.000	0.000	0.000
121	D	135	ASP	-1	-0.859	-0.924	46.463	-0.009	-0.009	0.000	0.000	0.000	0.000
122	D	136	GLU	-1	-0.925	-0.984	43.006	-0.019	-0.019	0.000	0.000	0.000	0.000
123	D	137	ALA	0	0.028	0.017	42.275	0.000	0.000	0.000	0.000	0.000	0.000
124	D	138	LEU	0	-0.021	-0.019	43.260	0.002	0.002	0.000	0.000	0.000	0.000
125	D	139	LYS	1	0.988	1.005	45.643	0.017	0.017	0.000	0.000	0.000	0.000
126	D	140	LEU	0	-0.052	-0.007	38.141	0.000	0.000	0.000	0.000	0.000	0.000
127	D	141	PHE	0	0.043	-0.004	41.748	0.001	0.001	0.000	0.000	0.000	0.000
128	D	142	GLU	-1	-0.942	-0.970	43.136	-0.003	-0.003	0.000	0.000	0.000	0.000
129	D	143	GLU	-1	-0.728	-0.834	40.401	-0.013	-0.013	0.000	0.000	0.000	0.000
130	D	144	MET	0	-0.061	-0.017	37.275	0.000	0.000	0.000	0.000	0.000	0.000
131	D	145	VAL	0	-0.025	-0.014	41.331	0.002	0.002	0.000	0.000	0.000	0.000
132	D	146	GLU	-1	-0.974	-0.983	44.198	-0.003	-0.003	0.000	0.000	0.000	0.000
133	D	147	LYS	1	0.810	0.897	40.068	0.012	0.012	0.000	0.000	0.000	0.000
134	D	148	GLY	0	-0.005	0.010	40.908	0.001	0.001	0.000	0.000	0.000	0.000
135	D	149	ILE	0	0.006	0.008	36.366	0.004	0.004	0.000	0.000	0.000	0.000
136	D	150	LYS	1	0.845	0.912	38.369	-0.019	-0.019	0.000	0.000	0.000	0.000
137	D	151	PRO	0	0.027	0.012	38.173	0.000	0.000	0.000	0.000	0.000	0.000
138	D	152	ASP	-1	-0.786	-0.891	35.008	0.026	0.026	0.000	0.000	0.000	0.000
139	D	153	GLU	-1	-0.853	-0.920	37.748	0.031	0.031	0.000	0.000	0.000	0.000
140	D	154	PHE	0	-0.041	-0.012	36.116	-0.003	-0.003	0.000	0.000	0.000	0.000
141	D	155	THR	0	-0.002	-0.026	37.803	-0.002	-0.002	0.000	0.000	0.000	0.000
142	D	156	PHE	0	0.012	0.004	39.791	-0.003	-0.003	0.000	0.000	0.000	0.000
143	D	157	SER	0	0.015	0.016	41.179	-0.003	-0.003	0.000	0.000	0.000	0.000
144	D	158	SER	0	-0.061	-0.049	39.037	-0.001	-0.001	0.000	0.000	0.000	0.000
145	D	159	VAL	0	0.053	0.033	42.151	-0.002	-0.002	0.000	0.000	0.000	0.000
146	D	160	LEU	0	0.007	0.013	44.612	-0.002	-0.002	0.000	0.000	0.000	0.000
147	D	161	LYS	1	0.931	0.960	40.889	-0.011	-0.011	0.000	0.000	0.000	0.000
148	D	162	ALA	0	-0.030	-0.011	44.946	-0.002	-0.002	0.000	0.000	0.000	0.000
149	D	163	CYS	0	-0.031	-0.025	46.878	-0.001	-0.001	0.000	0.000	0.000	0.000
150	D	164	ALA	0	-0.027	-0.005	49.739	-0.001	-0.001	0.000	0.000	0.000	0.000
151	D	165	ARG	1	0.806	0.893	44.045	0.005	0.005	0.000	0.000	0.000	0.000
152	D	166	LEU	0	-0.006	0.011	50.197	-0.001	-0.001	0.000	0.000	0.000	0.000
153	D	167	GLY	0	0.035	0.028	52.574	0.000	0.000	0.000	0.000	0.000	0.000
154	D	168	ALA	0	0.001	0.011	52.240	0.000	0.000	0.000	0.000	0.000	0.000
155	D	169	LEU	0	0.043	-0.003	54.000	0.001	0.001	0.000	0.000	0.000	0.000
156	D	170	GLU	-1	-0.816	-0.897	55.782	0.005	0.005	0.000	0.000	0.000	0.000
157	D	171	LEU	0	0.009	0.032	49.084	0.001	0.001	0.000	0.000	0.000	0.000
158	D	172	GLY	0	0.063	0.008	51.298	0.001	0.001	0.000	0.000	0.000	0.000
159	D	173	LYS	1	0.829	0.884	52.265	-0.004	-0.004	0.000	0.000	0.000	0.000
160	D	174	GLN	0	-0.059	-0.034	52.578	0.001	0.001	0.000	0.000	0.000	0.000
161	D	175	ILE	0	-0.020	-0.005	47.121	0.001	0.001	0.000	0.000	0.000	0.000
162	D	176	HIS	0	0.060	0.050	49.436	0.000	0.000	0.000	0.000	0.000	0.000
163	D	177	GLY	0	0.036	0.021	51.470	0.002	0.002	0.000	0.000	0.000	0.000
164	D	178	TYR	0	-0.072	-0.044	44.794	0.002	0.002	0.000	0.000	0.000	0.000
165	D	179	VAL	0	0.015	0.007	46.068	0.002	0.002	0.000	0.000	0.000	0.000
166	D	180	ILE	0	0.016	0.013	47.886	0.002	0.002	0.000	0.000	0.000	0.000
167	D	181	LYS	1	0.900	0.949	49.922	-0.013	-0.013	0.000	0.000	0.000	0.000
168	D	182	SER	0	-0.062	-0.032	44.465	0.001	0.001	0.000	0.000	0.000	0.000
169	D	183	GLY	0	0.000	0.007	44.931	0.002	0.002	0.000	0.000	0.000	0.000
170	D	184	PHE	0	-0.035	-0.033	40.080	0.002	0.002	0.000	0.000	0.000	0.000
171	D	185	GLU	-1	-0.905	-0.954	45.782	0.023	0.023	0.000	0.000	0.000	0.000
172	D	186	SER	0	-0.005	0.004	45.936	-0.001	-0.001	0.000	0.000	0.000	0.000
173	D	187	ASN	0	-0.050	-0.044	40.633	-0.001	-0.001	0.000	0.000	0.000	0.000
174	D	188	VAL	0	0.096	0.042	42.926	-0.002	-0.002	0.000	0.000	0.000	0.000
175	D	189	VAL	0	0.017	0.022	39.628	-0.003	-0.003	0.000	0.000	0.000	0.000
176	D	190	VAL	0	-0.027	-0.017	42.526	-0.003	-0.003	0.000	0.000	0.000	0.000
177	D	191	TYR	0	0.004	-0.037	44.726	-0.002	-0.002	0.000	0.000	0.000	0.000
178	D	192	ASN	0	0.002	-0.020	44.416	-0.002	-0.002	0.000	0.000	0.000	0.000
179	D	193	ALA	0	-0.009	-0.002	45.367	-0.002	-0.002	0.000	0.000	0.000	0.000
180	D	194	LEU	0	0.006	0.015	47.489	-0.002	-0.002	0.000	0.000	0.000	0.000
181	D	195	ILE	0	0.000	0.012	50.561	-0.001	-0.001	0.000	0.000	0.000	0.000
182	D	196	ASP	-1	-0.846	-0.916	49.027	0.004	0.004	0.000	0.000	0.000	0.000
183	D	197	MET	0	-0.043	0.001	50.548	-0.002	-0.002	0.000	0.000	0.000	0.000
184	D	198	TYR	0	0.023	-0.018	52.302	-0.002	-0.002	0.000	0.000	0.000	0.000
185	D	199	SER	0	-0.046	-0.040	54.742	-0.001	-0.001	0.000	0.000	0.000	0.000
186	D	200	LYS	1	0.751	0.867	51.075	-0.005	-0.005	0.000	0.000	0.000	0.000
187	D	201	CYS	0	-0.060	-0.006	54.847	-0.001	-0.001	0.000	0.000	0.000	0.000
188	D	202	GLY	0	-0.002	0.002	57.591	0.000	0.000	0.000	0.000	0.000	0.000
189	D	203	LEU	0	-0.025	-0.011	59.392	0.000	0.000	0.000	0.000	0.000	0.000
190	D	204	LEU	0	0.011	-0.013	58.529	0.001	0.001	0.000	0.000	0.000	0.000
191	D	205	GLU	-1	-0.892	-0.930	60.358	0.011	0.011	0.000	0.000	0.000	0.000
192	D	206	GLU	-1	-0.810	-0.906	58.822	0.010	0.010	0.000	0.000	0.000	0.000
193	D	207	ALA	0	0.006	0.002	56.035	0.001	0.001	0.000	0.000	0.000	0.000
194	D	208	ARG	1	0.798	0.871	56.380	-0.013	-0.013	0.000	0.000	0.000	0.000
195	D	209	LYS	1	0.807	0.894	58.423	-0.009	-0.009	0.000	0.000	0.000	0.000
196	D	210	VAL	0	0.005	0.004	52.779	0.001	0.001	0.000	0.000	0.000	0.000
197	D	211	PHE	0	0.005	-0.008	53.840	0.001	0.001	0.000	0.000	0.000	0.000
198	D	212	ASP	-1	-0.817	-0.893	54.820	0.017	0.017	0.000	0.000	0.000	0.000
199	D	213	GLU	-1	-0.910	-0.922	53.974	0.019	0.019	0.000	0.000	0.000	0.000
200	D	214	MET	0	-0.065	0.002	48.476	0.001	0.001	0.000	0.000	0.000	0.000
201	D	215	PRO	0	-0.005	0.007	49.425	0.000	0.000	0.000	0.000	0.000	0.000
202	D	216	GLU	-1	-0.952	-0.967	45.332	0.039	0.039	0.000	0.000	0.000	0.000
203	D	217	LYS	1	0.834	0.902	48.914	-0.023	-0.023	0.000	0.000	0.000	0.000
204	D	218	ASP	-1	-0.783	-0.883	44.334	0.025	0.025	0.000	0.000	0.000	0.000
205	D	219	VAL	0	0.026	-0.016	45.760	-0.001	-0.001	0.000	0.000	0.000	0.000
206	D	220	VAL	0	-0.020	0.006	43.696	-0.002	-0.002	0.000	0.000	0.000	0.000
207	D	221	THR	0	0.012	0.025	47.114	-0.002	-0.002	0.000	0.000	0.000	0.000
208	D	222	TYR	0	-0.002	-0.029	49.784	-0.001	-0.001	0.000	0.000	0.000	0.000
209	D	223	ASN	0	0.021	0.009	47.893	-0.002	-0.002	0.000	0.000	0.000	0.000
210	D	224	THR	0	-0.059	-0.032	49.046	-0.002	-0.002	0.000	0.000	0.000	0.000
211	D	225	LEU	0	0.027	0.016	51.432	-0.001	-0.001	0.000	0.000	0.000	0.000
212	D	226	ILE	0	-0.021	-0.003	54.188	-0.001	-0.001	0.000	0.000	0.000	0.000
213	D	227	ASP	-1	-0.770	-0.868	52.846	0.002	0.002	0.000	0.000	0.000	0.000
214	D	228	GLY	0	0.029	0.008	54.923	-0.001	-0.001	0.000	0.000	0.000	0.000
215	D	229	LEU	0	-0.019	-0.010	56.848	-0.001	-0.001	0.000	0.000	0.000	0.000
216	D	230	CYS	0	-0.026	-0.019	57.624	-0.001	-0.001	0.000	0.000	0.000	0.000
217	D	231	LYS	1	0.803	0.894	53.444	-0.003	-0.003	0.000	0.000	0.000	0.000
218	D	232	ALA	0	-0.002	0.006	59.600	-0.001	-0.001	0.000	0.000	0.000	0.000
219	D	233	GLY	0	-0.014	0.000	62.557	0.000	0.000	0.000	0.000	0.000	0.000
220	D	234	LYS	1	0.828	0.908	62.788	-0.007	-0.007	0.000	0.000	0.000	0.000
221	D	235	LEU	0	0.003	-0.010	62.016	0.001	0.001	0.000	0.000	0.000	0.000
222	D	236	ASP	-1	-0.831	-0.908	63.508	0.008	0.008	0.000	0.000	0.000	0.000
223	D	237	GLU	-1	-0.834	-0.900	62.925	0.008	0.008	0.000	0.000	0.000	0.000
224	D	238	ALA	0	0.009	0.008	59.259	0.001	0.001	0.000	0.000	0.000	0.000
225	D	239	LEU	0	-0.021	-0.026	59.758	0.001	0.001	0.000	0.000	0.000	0.000
226	D	240	LYS	1	0.880	0.930	61.627	-0.008	-0.008	0.000	0.000	0.000	0.000
227	D	241	LEU	0	-0.020	-0.003	56.298	0.001	0.001	0.000	0.000	0.000	0.000
228	D	242	PHE	0	0.022	0.003	55.051	0.001	0.001	0.000	0.000	0.000	0.000
229	D	243	GLU	-1	-0.920	-0.962	57.647	0.013	0.013	0.000	0.000	0.000	0.000
230	D	244	GLU	-1	-0.819	-0.880	57.289	0.020	0.020	0.000	0.000	0.000	0.000
231	D	245	MET	0	-0.022	-0.003	50.865	0.001	0.001	0.000	0.000	0.000	0.000
232	D	246	VAL	0	-0.043	-0.024	54.622	0.001	0.001	0.000	0.000	0.000	0.000
233	D	247	GLU	-1	-0.929	-0.957	55.931	0.019	0.019	0.000	0.000	0.000	0.000
234	D	248	LYS	1	0.738	0.863	54.145	-0.018	-0.018	0.000	0.000	0.000	0.000
235	D	249	GLY	0	-0.009	0.003	52.403	0.002	0.002	0.000	0.000	0.000	0.000
236	D	250	ILE	0	-0.041	-0.015	48.504	0.001	0.001	0.000	0.000	0.000	0.000
237	D	251	LYS	1	0.936	0.960	47.714	-0.027	-0.027	0.000	0.000	0.000	0.000
238	D	252	PRO	0	0.023	0.010	48.951	0.000	0.000	0.000	0.000	0.000	0.000
239	D	253	ASP	-1	-0.784	-0.885	46.238	0.015	0.015	0.000	0.000	0.000	0.000
240	D	254	GLU	-1	-0.855	-0.920	45.396	0.005	0.005	0.000	0.000	0.000	0.000
241	D	255	PHE	0	0.006	-0.002	44.307	-0.002	-0.002	0.000	0.000	0.000	0.000
242	D	256	THR	0	0.010	-0.006	49.799	0.000	0.000	0.000	0.000	0.000	0.000
243	D	257	PHE	0	0.006	0.001	50.341	-0.001	-0.001	0.000	0.000	0.000	0.000
244	D	258	SER	0	0.035	0.013	52.194	-0.001	-0.001	0.000	0.000	0.000	0.000
245	D	259	SER	0	-0.069	-0.027	53.020	-0.001	-0.001	0.000	0.000	0.000	0.000
246	D	260	VAL	0	0.022	0.003	55.556	-0.001	-0.001	0.000	0.000	0.000	0.000
247	D	261	LEU	0	0.018	0.020	56.014	0.000	0.000	0.000	0.000	0.000	0.000
248	D	262	LYS	1	0.910	0.935	54.612	-0.004	-0.004	0.000	0.000	0.000	0.000
249	D	263	ALA	0	-0.023	-0.008	59.746	-0.001	-0.001	0.000	0.000	0.000	0.000
250	D	264	CYS	0	-0.042	-0.023	61.684	0.000	0.000	0.000	0.000	0.000	0.000
251	D	265	ALA	0	-0.001	0.008	62.186	0.000	0.000	0.000	0.000	0.000	0.000
252	D	266	ARG	1	0.816	0.899	60.965	-0.003	-0.003	0.000	0.000	0.000	0.000
253	D	267	LEU	0	-0.002	0.009	65.666	0.000	0.000	0.000	0.000	0.000	0.000
254	D	268	GLY	0	0.024	0.013	68.225	0.000	0.000	0.000	0.000	0.000	0.000
255	D	269	ALA	0	0.006	0.008	66.101	0.000	0.000	0.000	0.000	0.000	0.000
256	D	270	LEU	0	0.081	0.033	66.495	0.001	0.001	0.000	0.000	0.000	0.000
257	D	271	GLU	-1	-0.805	-0.891	66.486	0.008	0.008	0.000	0.000	0.000	0.000
258	D	272	LEU	0	0.006	0.025	62.693	0.001	0.001	0.000	0.000	0.000	0.000
259	D	273	GLY	0	0.062	0.015	62.294	0.001	0.001	0.000	0.000	0.000	0.000
260	D	274	LYS	1	0.837	0.893	61.806	-0.007	-0.007	0.000	0.000	0.000	0.000
261	D	275	GLN	0	-0.061	-0.036	62.449	0.001	0.001	0.000	0.000	0.000	0.000
262	D	276	ILE	0	-0.013	-0.004	57.261	0.001	0.001	0.000	0.000	0.000	0.000
263	D	277	HIS	0	0.001	0.010	57.718	0.001	0.001	0.000	0.000	0.000	0.000
264	D	278	GLY	0	0.029	0.015	57.852	0.000	0.000	0.000	0.000	0.000	0.000
265	D	279	TYR	0	-0.058	-0.035	52.806	0.001	0.001	0.000	0.000	0.000	0.000
266	D	280	VAL	0	0.021	0.019	53.081	0.001	0.001	0.000	0.000	0.000	0.000
267	D	281	ILE	0	0.019	0.017	53.016	0.001	0.001	0.000	0.000	0.000	0.000
268	D	282	LYS	1	0.881	0.936	53.520	-0.016	-0.016	0.000	0.000	0.000	0.000
269	D	283	SER	0	-0.062	-0.032	50.291	0.002	0.002	0.000	0.000	0.000	0.000
270	D	284	GLY	0	-0.017	-0.002	48.943	0.001	0.001	0.000	0.000	0.000	0.000
271	D	285	PHE	0	-0.019	-0.024	46.048	-0.001	-0.001	0.000	0.000	0.000	0.000
272	D	286	GLU	-1	-0.753	-0.874	50.130	0.006	0.006	0.000	0.000	0.000	0.000
273	D	287	SER	0	0.009	0.001	48.005	-0.001	-0.001	0.000	0.000	0.000	0.000
274	D	288	ASN	0	-0.065	-0.045	46.208	-0.002	-0.002	0.000	0.000	0.000	0.000
275	D	289	VAL	0	0.072	0.027	47.225	0.000	0.000	0.000	0.000	0.000	0.000
276	D	290	VAL	0	0.043	0.022	48.638	-0.001	-0.001	0.000	0.000	0.000	0.000
277	D	291	VAL	0	-0.026	-0.002	50.341	0.000	0.000	0.000	0.000	0.000	0.000
278	D	292	TYR	0	0.024	0.020	52.454	-0.001	-0.001	0.000	0.000	0.000	0.000
279	D	293	ASN	0	-0.022	-0.038	52.617	-0.001	-0.001	0.000	0.000	0.000	0.000
280	D	294	ALA	0	-0.021	0.007	55.120	0.000	0.000	0.000	0.000	0.000	0.000
281	D	295	LEU	0	-0.003	0.002	55.992	0.000	0.000	0.000	0.000	0.000	0.000
282	D	296	ILE	0	-0.017	0.007	56.817	0.000	0.000	0.000	0.000	0.000	0.000
283	D	297	ASP	-1	-0.899	-0.945	59.531	0.001	0.001	0.000	0.000	0.000	0.000
284	D	298	MET	0	-0.036	-0.001	60.859	0.000	0.000	0.000	0.000	0.000	0.000
285	D	299	TYR	0	0.011	-0.035	61.561	0.000	0.000	0.000	0.000	0.000	0.000
286	D	300	SER	0	-0.030	-0.027	63.544	0.000	0.000	0.000	0.000	0.000	0.000
287	D	301	LYS	1	0.820	0.917	65.265	-0.002	-0.002	0.000	0.000	0.000	0.000
288	D	302	CYS	0	-0.087	-0.038	66.215	0.000	0.000	0.000	0.000	0.000	0.000
289	D	303	GLY	0	-0.010	0.001	68.855	0.000	0.000	0.000	0.000	0.000	0.000
290	D	304	LEU	0	-0.007	0.000	68.307	0.000	0.000	0.000	0.000	0.000	0.000
291	D	305	LEU	0	0.023	-0.008	66.066	0.000	0.000	0.000	0.000	0.000	0.000
292	D	306	GLU	-1	-0.890	-0.932	66.462	0.002	0.002	0.000	0.000	0.000	0.000
293	D	307	GLU	-1	-0.833	-0.906	64.615	0.004	0.004	0.000	0.000	0.000	0.000
294	D	308	ALA	0	-0.007	0.008	62.290	0.000	0.000	0.000	0.000	0.000	0.000
295	D	309	ARG	1	0.767	0.848	61.578	0.001	0.001	0.000	0.000	0.000	0.000
296	D	310	LYS	1	0.789	0.869	61.854	-0.004	-0.004	0.000	0.000	0.000	0.000
297	D	311	VAL	0	0.019	0.012	57.255	0.000	0.000	0.000	0.000	0.000	0.000
298	D	312	PHE	0	-0.044	-0.015	56.636	0.000	0.000	0.000	0.000	0.000	0.000
299	D	313	ASP	-1	-0.799	-0.873	57.242	-0.002	-0.002	0.000	0.000	0.000	0.000
300	D	314	GLU	-1	-1.083	-1.027	54.358	0.005	0.005	0.000	0.000	0.000	0.000

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