FMO DATABASE

FMODB ID: 2LJ6R

Calculation Name: 5WY3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WY3

Chain ID: A

ChEMBL ID:

UniProt ID: G0S5L1

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	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	363
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5573644.193023
FMO2-HF: Nuclear repulsion	5435094.27256
FMO2-HF: Total energy	-138549.920462
FMO2-MP2: Total energy	-138958.593597

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:16:PRO)

Summations of interaction energy for fragment #1(A:16: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.
-1.778	0.868	4.049	-2.691	-4.004	-0.013

Interaction energy analysis for fragmet #1(A:16:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.026

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	18	LEU	0	0.082	0.035	3.851	-0.840	0.249	-0.007	-0.412	-0.670	0.002
4	A	19	ASP	-1	-0.824	-0.887	2.210	-2.145	-0.715	4.053	-2.295	-3.188	-0.015
5	A	20	SER	0	-0.011	0.007	3.844	0.386	0.513	0.003	0.016	-0.146	0.000
6	A	21	THR	0	-0.027	-0.029	5.892	0.337	0.337	0.000	0.000	0.000	0.000
7	A	22	PHE	0	0.046	0.018	6.588	0.182	0.182	0.000	0.000	0.000	0.000
8	A	23	GLU	-1	-0.872	-0.900	7.812	-0.352	-0.352	0.000	0.000	0.000	0.000
9	A	24	ARG	1	0.942	0.955	9.613	0.706	0.706	0.000	0.000	0.000	0.000
10	A	25	LEU	0	0.016	0.005	11.588	0.065	0.065	0.000	0.000	0.000	0.000
11	A	26	SER	0	-0.043	-0.037	11.659	0.072	0.072	0.000	0.000	0.000	0.000
12	A	27	LYS	1	0.785	0.894	12.729	0.403	0.403	0.000	0.000	0.000	0.000
13	A	28	LEU	0	-0.005	0.015	16.274	0.022	0.022	0.000	0.000	0.000	0.000
14	A	29	GLN	0	-0.017	-0.004	18.772	0.010	0.010	0.000	0.000	0.000	0.000
15	A	30	PRO	0	0.005	0.006	21.162	0.000	0.000	0.000	0.000	0.000	0.000
16	A	31	THR	0	-0.017	-0.009	23.308	0.011	0.011	0.000	0.000	0.000	0.000
17	A	32	ALA	0	0.001	0.000	26.748	0.001	0.001	0.000	0.000	0.000	0.000
18	A	33	THR	0	-0.044	-0.012	28.536	0.003	0.003	0.000	0.000	0.000	0.000
19	A	34	SER	0	0.026	-0.003	28.482	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	35	CYS	0	0.050	0.040	25.333	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	36	LEU	0	-0.071	-0.021	27.971	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	37	ALA	0	0.023	0.003	30.800	0.008	0.008	0.000	0.000	0.000	0.000
23	A	38	LYS	1	0.843	0.909	31.250	0.077	0.077	0.000	0.000	0.000	0.000
24	A	39	ASP	-1	-0.789	-0.886	30.834	-0.095	-0.095	0.000	0.000	0.000	0.000
25	A	40	SER	0	-0.058	-0.008	26.068	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	41	GLU	-1	-0.722	-0.854	26.352	-0.135	-0.135	0.000	0.000	0.000	0.000
27	A	42	SER	0	-0.028	-0.003	23.347	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	43	LEU	0	0.023	0.016	20.193	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	44	PHE	0	0.053	0.023	20.740	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	45	ASN	0	-0.011	-0.030	21.116	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	46	ASP	-1	-0.932	-0.947	16.292	-0.384	-0.384	0.000	0.000	0.000	0.000
32	A	47	LEU	0	0.008	-0.008	16.622	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	48	CYS	0	-0.033	-0.006	16.934	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	49	SER	0	-0.013	-0.021	16.572	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	50	VAL	0	-0.028	-0.010	11.258	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	51	PHE	0	0.023	0.016	13.478	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	52	LEU	0	-0.033	-0.020	15.825	0.023	0.023	0.000	0.000	0.000	0.000
38	A	53	SER	0	-0.096	-0.044	11.861	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	54	ALA	0	0.010	-0.005	11.576	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	55	ALA	0	-0.023	-0.012	12.596	0.067	0.067	0.000	0.000	0.000	0.000
41	A	56	VAL	0	-0.047	-0.021	12.639	0.051	0.051	0.000	0.000	0.000	0.000
42	A	57	SER	0	-0.045	-0.041	9.422	0.040	0.040	0.000	0.000	0.000	0.000
43	A	58	GLU	-1	-0.900	-0.948	12.443	0.055	0.055	0.000	0.000	0.000	0.000
44	A	59	SER	0	0.002	-0.006	8.500	0.033	0.033	0.000	0.000	0.000	0.000
45	A	60	ASP	-1	-0.815	-0.906	7.048	-0.523	-0.523	0.000	0.000	0.000	0.000
46	A	61	LEU	0	0.013	0.020	10.008	-0.051	-0.051	0.000	0.000	0.000	0.000
47	A	62	GLU	-1	-0.816	-0.896	13.302	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	63	ARG	1	0.796	0.879	4.806	0.401	0.401	0.000	0.000	0.000	0.000
49	A	64	PHE	0	0.007	0.001	11.719	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	65	ASP	-1	-0.744	-0.799	13.737	-0.063	-0.063	0.000	0.000	0.000	0.000
51	A	66	ALA	0	-0.027	-0.006	14.838	0.012	0.012	0.000	0.000	0.000	0.000
52	A	67	THR	0	-0.042	-0.023	13.640	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	68	PRO	0	0.005	-0.007	15.428	0.017	0.017	0.000	0.000	0.000	0.000
54	A	69	VAL	0	0.011	-0.003	17.436	0.018	0.018	0.000	0.000	0.000	0.000
55	A	70	LEU	0	0.047	0.028	18.308	0.015	0.015	0.000	0.000	0.000	0.000
56	A	71	SER	0	-0.063	-0.029	20.674	0.018	0.018	0.000	0.000	0.000	0.000
57	A	72	ARG	1	0.856	0.931	20.748	0.050	0.050	0.000	0.000	0.000	0.000
58	A	73	PRO	0	-0.062	-0.029	22.641	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	74	LYS	1	0.999	0.983	25.473	0.072	0.072	0.000	0.000	0.000	0.000
60	A	75	ALA	0	-0.001	0.037	26.923	0.001	0.001	0.000	0.000	0.000	0.000
61	A	76	PRO	0	0.017	-0.002	28.860	0.004	0.004	0.000	0.000	0.000	0.000
62	A	77	SER	0	-0.042	-0.017	30.932	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	78	ASN	0	-0.016	-0.036	26.511	0.000	0.000	0.000	0.000	0.000	0.000
64	A	79	SER	0	-0.012	-0.046	29.359	0.002	0.002	0.000	0.000	0.000	0.000
65	A	80	PHE	0	-0.008	0.011	21.881	0.000	0.000	0.000	0.000	0.000	0.000
66	A	81	TYR	0	-0.021	-0.035	21.158	0.002	0.002	0.000	0.000	0.000	0.000
67	A	82	LEU	0	0.024	-0.006	24.980	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	83	SER	0	-0.010	-0.014	27.542	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	84	PHE	0	0.041	0.020	19.238	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	85	TYR	0	0.006	-0.034	19.469	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	86	LEU	0	-0.042	-0.012	24.828	0.003	0.003	0.000	0.000	0.000	0.000
72	A	87	ARG	1	0.802	0.869	26.431	0.126	0.126	0.000	0.000	0.000	0.000
73	A	88	VAL	0	-0.025	0.001	21.957	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	89	TRP	0	-0.013	-0.041	25.144	0.005	0.005	0.000	0.000	0.000	0.000
75	A	90	CYS	0	-0.088	-0.028	27.600	0.005	0.005	0.000	0.000	0.000	0.000
76	A	91	GLY	0	0.102	0.053	27.133	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	92	PRO	0	-0.017	0.024	26.717	0.005	0.005	0.000	0.000	0.000	0.000
78	A	93	TYR	0	0.006	-0.011	22.771	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	94	PRO	0	0.050	0.009	20.874	0.018	0.018	0.000	0.000	0.000	0.000
80	A	95	THR	0	-0.020	-0.022	23.805	0.005	0.005	0.000	0.000	0.000	0.000
81	A	96	LEU	0	0.008	0.002	18.121	0.009	0.009	0.000	0.000	0.000	0.000
82	A	97	ALA	0	0.068	0.045	20.158	0.003	0.003	0.000	0.000	0.000	0.000
83	A	98	LYS	1	0.848	0.939	21.194	0.077	0.077	0.000	0.000	0.000	0.000
84	A	99	VAL	0	-0.009	-0.014	23.684	0.006	0.006	0.000	0.000	0.000	0.000
85	A	100	ALA	0	0.042	0.032	19.289	0.008	0.008	0.000	0.000	0.000	0.000
86	A	101	ALA	0	0.003	0.002	21.348	0.005	0.005	0.000	0.000	0.000	0.000
87	A	102	LEU	0	-0.022	-0.011	23.224	0.006	0.006	0.000	0.000	0.000	0.000
88	A	103	GLU	-1	-0.871	-0.925	22.893	0.011	0.011	0.000	0.000	0.000	0.000
89	A	104	ARG	1	0.794	0.872	18.711	0.032	0.032	0.000	0.000	0.000	0.000
90	A	105	VAL	0	0.009	0.008	22.803	0.003	0.003	0.000	0.000	0.000	0.000
91	A	106	LYS	1	0.786	0.872	26.254	0.004	0.004	0.000	0.000	0.000	0.000
92	A	107	THR	0	-0.055	-0.050	22.798	0.007	0.007	0.000	0.000	0.000	0.000
93	A	108	ARG	1	0.727	0.838	24.435	0.036	0.036	0.000	0.000	0.000	0.000
94	A	109	LEU	0	-0.001	-0.008	26.001	0.000	0.000	0.000	0.000	0.000	0.000
95	A	110	LYS	1	0.887	0.959	27.993	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	111	GLU	-1	-0.777	-0.857	24.902	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	112	GLY	0	0.007	-0.009	29.866	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	113	ASP	-1	-0.801	-0.884	28.959	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	114	CYS	0	-0.058	-0.017	30.379	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	115	VAL	0	-0.019	-0.005	33.264	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	116	ASP	-1	-0.804	-0.892	36.465	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	117	LYS	1	0.758	0.874	35.640	0.025	0.025	0.000	0.000	0.000	0.000
103	A	118	ASP	-1	-0.786	-0.886	37.367	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	119	PHE	0	0.060	0.018	32.446	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	120	GLN	0	0.057	0.007	36.164	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	121	ALA	0	-0.045	-0.013	36.230	0.000	0.000	0.000	0.000	0.000	0.000
107	A	122	ILE	0	0.022	0.008	31.352	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	123	PHE	0	0.034	0.016	34.986	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	124	PRO	0	0.007	0.011	37.470	0.001	0.001	0.000	0.000	0.000	0.000
110	A	125	TYR	0	0.065	0.019	32.551	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	126	CYS	0	-0.019	0.000	33.762	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	127	ILE	0	0.026	0.012	34.827	0.001	0.001	0.000	0.000	0.000	0.000
113	A	128	ALA	0	-0.002	-0.010	35.360	0.001	0.001	0.000	0.000	0.000	0.000
114	A	129	ALA	0	0.007	-0.005	31.912	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	130	LEU	0	-0.023	-0.016	33.755	0.000	0.000	0.000	0.000	0.000	0.000
116	A	131	SER	0	-0.014	0.004	36.080	0.003	0.003	0.000	0.000	0.000	0.000
117	A	132	ASP	-1	-0.847	-0.914	31.188	-0.061	-0.061	0.000	0.000	0.000	0.000
118	A	133	PRO	0	0.094	0.048	32.800	0.004	0.004	0.000	0.000	0.000	0.000
119	A	134	ALA	0	-0.048	-0.008	29.635	0.006	0.006	0.000	0.000	0.000	0.000
120	A	135	LYS	1	1.086	1.026	31.712	0.001	0.001	0.000	0.000	0.000	0.000
121	A	136	LYS	1	0.928	0.958	26.578	0.028	0.028	0.000	0.000	0.000	0.000
122	A	137	VAL	0	0.022	0.012	27.632	0.001	0.001	0.000	0.000	0.000	0.000
123	A	138	ARG	1	0.793	0.899	29.604	0.023	0.023	0.000	0.000	0.000	0.000
124	A	139	ARG	1	0.901	0.941	31.171	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	140	ALA	0	-0.012	0.009	27.723	0.002	0.002	0.000	0.000	0.000	0.000
126	A	141	ALA	0	0.024	0.003	29.691	0.000	0.000	0.000	0.000	0.000	0.000
127	A	142	ALA	0	0.031	0.014	32.104	0.001	0.001	0.000	0.000	0.000	0.000
128	A	143	ASP	-1	-0.866	-0.929	29.501	0.004	0.004	0.000	0.000	0.000	0.000
129	A	144	LEU	0	-0.057	-0.026	29.450	0.001	0.001	0.000	0.000	0.000	0.000
130	A	145	VAL	0	0.028	0.008	32.204	0.000	0.000	0.000	0.000	0.000	0.000
131	A	146	ALA	0	0.025	0.013	35.453	0.001	0.001	0.000	0.000	0.000	0.000
132	A	147	VAL	0	-0.055	-0.032	31.478	0.002	0.002	0.000	0.000	0.000	0.000
133	A	148	LEU	0	-0.029	-0.020	33.554	0.000	0.000	0.000	0.000	0.000	0.000
134	A	149	GLY	0	-0.001	-0.006	36.141	0.000	0.000	0.000	0.000	0.000	0.000
135	A	150	SER	0	-0.081	-0.029	37.307	0.002	0.002	0.000	0.000	0.000	0.000
136	A	151	ALA	0	-0.008	0.015	37.827	0.001	0.001	0.000	0.000	0.000	0.000
137	A	161	LEU	0	-0.057	-0.038	39.222	0.000	0.000	0.000	0.000	0.000	0.000
138	A	162	TRP	0	-0.004	-0.016	30.762	0.000	0.000	0.000	0.000	0.000	0.000
139	A	163	ALA	0	0.043	0.020	34.151	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	164	ALA	0	0.021	0.015	36.284	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	165	LYS	1	0.922	0.946	39.555	0.039	0.039	0.000	0.000	0.000	0.000
142	A	166	ASP	-1	-0.846	-0.900	33.848	-0.067	-0.067	0.000	0.000	0.000	0.000
143	A	167	LEU	0	-0.010	0.030	32.460	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	168	TYR	0	0.044	0.011	33.532	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	169	GLY	0	-0.001	0.000	35.539	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	170	LYS	1	0.866	0.934	36.204	0.057	0.057	0.000	0.000	0.000	0.000
147	A	171	THR	0	-0.039	-0.043	39.598	0.004	0.004	0.000	0.000	0.000	0.000
148	A	172	GLY	0	0.049	0.019	38.455	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	173	THR	0	-0.024	-0.011	39.295	0.000	0.000	0.000	0.000	0.000	0.000
150	A	174	THR	0	-0.001	0.004	41.279	0.003	0.003	0.000	0.000	0.000	0.000
151	A	175	SER	0	-0.020	-0.019	44.485	0.002	0.002	0.000	0.000	0.000	0.000
152	A	176	PRO	0	-0.024	-0.021	44.257	0.000	0.000	0.000	0.000	0.000	0.000
153	A	177	LEU	0	-0.003	0.025	43.290	0.001	0.001	0.000	0.000	0.000	0.000
154	A	178	ASP	-1	-0.824	-0.916	46.600	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	179	LYS	1	0.986	0.974	47.349	0.013	0.013	0.000	0.000	0.000	0.000
156	A	180	ASP	-1	-0.887	-0.940	48.500	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	181	ALA	0	-0.012	-0.014	49.191	0.000	0.000	0.000	0.000	0.000	0.000
158	A	182	LEU	0	-0.031	-0.004	42.024	0.000	0.000	0.000	0.000	0.000	0.000
159	A	183	LYS	1	0.913	0.935	43.240	0.010	0.010	0.000	0.000	0.000	0.000
160	A	184	ALA	0	-0.023	0.001	46.897	0.001	0.001	0.000	0.000	0.000	0.000
161	A	185	LEU	0	0.022	0.009	42.325	0.000	0.000	0.000	0.000	0.000	0.000
162	A	186	ILE	0	-0.016	-0.004	40.740	0.000	0.000	0.000	0.000	0.000	0.000
163	A	187	ARG	1	0.965	0.973	43.697	0.003	0.003	0.000	0.000	0.000	0.000
164	A	188	SER	0	-0.026	-0.024	46.223	0.001	0.001	0.000	0.000	0.000	0.000
165	A	189	VAL	0	0.000	0.002	45.072	0.000	0.000	0.000	0.000	0.000	0.000
166	A	190	LEU	0	0.000	0.008	39.806	0.000	0.000	0.000	0.000	0.000	0.000
167	A	191	ILE	0	-0.017	-0.016	40.336	0.001	0.001	0.000	0.000	0.000	0.000
168	A	192	PRO	0	-0.070	-0.027	42.309	0.002	0.002	0.000	0.000	0.000	0.000
169	A	193	CYM	-1	-0.756	-0.811	44.488	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	194	LEU	0	-0.031	-0.007	37.220	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	195	GLU	-1	-0.834	-0.917	37.343	0.001	0.001	0.000	0.000	0.000	0.000
172	A	196	GLU	-1	-0.838	-0.903	40.073	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	197	SER	0	-0.059	-0.040	39.596	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	198	VAL	0	-0.023	-0.013	34.883	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	199	LEU	0	-0.092	-0.028	36.973	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	200	HIS	0	-0.054	-0.040	39.291	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	201	GLU	-1	-0.861	-0.926	37.541	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	202	ASP	-1	-0.904	-0.958	39.288	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	203	HIS	0	-0.141	-0.128	42.581	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	204	VAL	0	0.030	0.019	38.995	0.001	0.001	0.000	0.000	0.000	0.000
181	A	205	VAL	0	-0.015	-0.012	42.200	0.000	0.000	0.000	0.000	0.000	0.000
182	A	206	ALA	0	0.044	0.019	44.442	0.001	0.001	0.000	0.000	0.000	0.000
183	A	207	ALA	0	0.051	0.036	44.922	0.001	0.001	0.000	0.000	0.000	0.000
184	A	208	LEU	0	-0.049	-0.032	43.825	0.000	0.000	0.000	0.000	0.000	0.000
185	A	209	VAL	0	-0.039	-0.021	46.836	0.000	0.000	0.000	0.000	0.000	0.000
186	A	210	GLY	0	0.054	0.032	49.844	0.001	0.001	0.000	0.000	0.000	0.000
187	A	211	ALA	0	-0.057	-0.013	48.835	0.001	0.001	0.000	0.000	0.000	0.000
188	A	212	LEU	0	-0.100	-0.056	48.191	0.000	0.000	0.000	0.000	0.000	0.000
189	A	213	GLU	-1	-0.972	-0.996	52.229	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	229	SER	0	0.068	0.039	53.624	0.000	0.000	0.000	0.000	0.000	0.000
191	A	230	HIS	0	0.008	0.002	55.657	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	231	SER	0	0.022	0.021	56.293	0.001	0.001	0.000	0.000	0.000	0.000
193	A	232	ALA	0	0.061	0.010	51.345	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	233	ARG	1	0.919	0.957	51.209	0.013	0.013	0.000	0.000	0.000	0.000
195	A	234	LEU	0	-0.005	-0.001	51.380	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	235	SER	0	-0.020	-0.004	50.184	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	236	ILE	0	0.057	0.018	46.035	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	237	PHE	0	0.004	0.005	46.860	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	238	LYS	1	0.953	0.975	48.101	0.023	0.023	0.000	0.000	0.000	0.000
200	A	239	PHE	0	0.002	0.013	40.306	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	240	LEU	0	-0.007	-0.009	42.204	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	241	CYS	0	-0.034	-0.004	43.250	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	242	GLY	0	0.018	0.014	44.369	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	243	HIS	0	0.046	0.039	38.722	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	244	VAL	0	-0.009	0.017	39.846	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	245	VAL	0	-0.040	-0.030	41.312	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	246	GLU	-1	-0.902	-0.938	40.105	-0.051	-0.051	0.000	0.000	0.000	0.000
208	A	247	THR	0	-0.049	-0.017	35.254	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	248	PRO	0	-0.007	-0.003	32.753	0.002	0.002	0.000	0.000	0.000	0.000
210	A	249	LEU	0	0.002	0.006	30.589	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	250	LEU	0	0.044	0.007	34.186	0.008	0.008	0.000	0.000	0.000	0.000
212	A	251	ALA	0	-0.005	-0.006	33.431	0.006	0.006	0.000	0.000	0.000	0.000
213	A	252	VAL	0	-0.039	-0.031	33.824	0.005	0.005	0.000	0.000	0.000	0.000
214	A	253	LYS	1	0.828	0.913	36.491	0.063	0.063	0.000	0.000	0.000	0.000
215	A	254	LEU	0	0.037	0.020	38.258	0.005	0.005	0.000	0.000	0.000	0.000
216	A	255	ARG	1	0.790	0.897	33.162	0.058	0.058	0.000	0.000	0.000	0.000
217	A	256	LEU	0	-0.002	-0.002	38.863	0.004	0.004	0.000	0.000	0.000	0.000
218	A	257	LEU	0	0.011	0.011	41.610	0.003	0.003	0.000	0.000	0.000	0.000
219	A	258	ARG	1	0.944	0.980	39.545	0.040	0.040	0.000	0.000	0.000	0.000
220	A	259	SER	0	0.032	0.031	44.715	0.002	0.002	0.000	0.000	0.000	0.000
221	A	260	LEU	0	-0.017	-0.015	44.822	0.002	0.002	0.000	0.000	0.000	0.000
222	A	261	ASN	0	0.015	-0.029	47.655	0.002	0.002	0.000	0.000	0.000	0.000
223	A	262	GLN	0	-0.111	-0.048	47.954	0.002	0.002	0.000	0.000	0.000	0.000
224	A	263	ILE	0	0.055	0.027	51.026	0.002	0.002	0.000	0.000	0.000	0.000
225	A	264	ARG	0	0.026	0.048	53.575	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	265	ARG	1	0.983	0.966	56.259	0.017	0.017	0.000	0.000	0.000	0.000
227	A	266	ILE	0	0.019	0.024	53.618	0.001	0.001	0.000	0.000	0.000	0.000
228	A	267	SER	0	-0.040	-0.028	57.384	0.000	0.000	0.000	0.000	0.000	0.000
229	A	268	GLY	0	-0.018	-0.013	59.446	0.000	0.000	0.000	0.000	0.000	0.000
230	A	269	THR	0	-0.011	0.002	55.831	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	270	THR	0	-0.004	-0.030	56.526	0.000	0.000	0.000	0.000	0.000	0.000
232	A	271	ARG	1	0.907	0.940	50.955	0.027	0.027	0.000	0.000	0.000	0.000
233	A	272	THR	0	-0.001	-0.001	51.789	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	273	ASP	-1	-0.877	-0.909	53.236	-0.026	-0.026	0.000	0.000	0.000	0.000
235	A	274	LEU	0	-0.094	-0.039	49.957	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	275	LEU	0	0.057	0.014	46.307	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	276	LEU	0	-0.002	0.021	48.825	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	277	PRO	0	-0.022	-0.030	47.415	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	278	LEU	0	0.041	0.034	42.725	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	279	LEU	0	0.019	0.009	46.078	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	280	ARG	1	0.917	0.958	48.515	0.034	0.034	0.000	0.000	0.000	0.000
242	A	281	TRP	0	0.026	0.011	38.937	0.000	0.000	0.000	0.000	0.000	0.000
243	A	282	TRP	0	0.022	-0.022	39.966	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	283	ALA	0	-0.018	-0.026	44.804	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	284	GLY	0	-0.020	0.004	46.513	0.000	0.000	0.000	0.000	0.000	0.000
246	A	285	LEU	0	-0.068	-0.009	40.376	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	286	SER	0	0.034	0.007	42.399	0.003	0.003	0.000	0.000	0.000	0.000
248	A	287	ALA	0	0.022	-0.011	42.855	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	288	ASN	0	-0.043	-0.019	39.146	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	289	GLU	-1	-0.794	-0.900	38.035	-0.071	-0.071	0.000	0.000	0.000	0.000
251	A	290	ALA	0	0.005	0.016	37.866	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	291	ALA	0	0.011	-0.016	38.312	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	292	GLU	-1	-0.950	-0.961	33.129	-0.107	-0.107	0.000	0.000	0.000	0.000
254	A	293	LEU	0	0.023	-0.002	33.577	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	294	ALA	0	-0.012	-0.004	34.016	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	295	ALA	0	0.017	0.007	32.382	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	296	GLN	0	-0.084	-0.030	29.635	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	297	GLU	-1	-0.788	-0.893	29.143	-0.090	-0.090	0.000	0.000	0.000	0.000
259	A	298	SER	0	-0.101	-0.049	30.548	0.002	0.002	0.000	0.000	0.000	0.000
260	A	299	VAL	0	-0.065	-0.027	32.432	0.006	0.006	0.000	0.000	0.000	0.000
261	A	300	ASP	-1	-0.875	-0.937	35.962	-0.064	-0.064	0.000	0.000	0.000	0.000
262	A	301	VAL	0	0.002	-0.005	39.164	0.003	0.003	0.000	0.000	0.000	0.000
263	A	302	PRO	0	0.019	0.003	41.382	0.002	0.002	0.000	0.000	0.000	0.000
264	A	303	ALA	0	0.042	0.030	41.442	0.002	0.002	0.000	0.000	0.000	0.000
265	A	304	ILE	0	-0.010	-0.003	38.533	0.002	0.002	0.000	0.000	0.000	0.000
266	A	305	ASP	-1	-0.776	-0.853	43.036	-0.048	-0.048	0.000	0.000	0.000	0.000
267	A	306	ASP	-1	-0.906	-0.957	46.354	-0.034	-0.034	0.000	0.000	0.000	0.000
268	A	307	ALA	0	-0.036	-0.008	44.510	0.002	0.002	0.000	0.000	0.000	0.000
269	A	308	VAL	0	-0.014	-0.020	44.477	0.002	0.002	0.000	0.000	0.000	0.000
270	A	309	VAL	0	0.025	0.019	47.162	0.002	0.002	0.000	0.000	0.000	0.000
271	A	310	ASP	-1	-0.872	-0.940	50.168	-0.028	-0.028	0.000	0.000	0.000	0.000
272	A	311	VAL	0	-0.005	0.028	48.309	0.002	0.002	0.000	0.000	0.000	0.000
273	A	312	VAL	0	-0.027	0.002	51.097	0.002	0.002	0.000	0.000	0.000	0.000
274	A	313	VAL	0	-0.026	-0.008	54.722	0.001	0.001	0.000	0.000	0.000	0.000
275	A	314	PRO	0	0.061	-0.001	57.306	0.000	0.000	0.000	0.000	0.000	0.000
276	A	315	ASN	0	-0.061	-0.031	60.721	0.000	0.000	0.000	0.000	0.000	0.000
277	A	316	HIS	0	-0.015	-0.021	57.618	0.000	0.000	0.000	0.000	0.000	0.000
278	A	317	ALA	0	0.017	0.013	60.663	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	318	ALA	0	0.029	0.007	58.719	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	319	GLY	0	0.036	0.010	56.472	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	320	LEU	0	0.006	0.000	57.172	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	321	GLU	-1	-0.860	-0.921	59.599	-0.027	-0.027	0.000	0.000	0.000	0.000
283	A	322	ALA	0	-0.049	-0.026	54.957	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	323	PHE	0	0.018	-0.005	53.011	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	324	PHE	0	0.021	-0.004	56.680	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	325	GLN	0	-0.070	-0.046	57.392	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	326	LEU	0	-0.009	-0.011	51.736	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	327	VAL	0	-0.036	-0.008	54.840	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	328	LYS	1	0.803	0.918	56.549	0.030	0.030	0.000	0.000	0.000	0.000
290	A	329	GLU	-1	-0.989	-0.982	53.708	-0.039	-0.039	0.000	0.000	0.000	0.000
291	A	330	ALA	0	-0.002	0.000	52.266	0.000	0.000	0.000	0.000	0.000	0.000
292	A	331	ILE	0	0.014	0.009	49.966	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	332	ARG	1	0.789	0.879	44.113	0.053	0.053	0.000	0.000	0.000	0.000
294	A	333	PRO	0	0.075	0.028	48.416	0.001	0.001	0.000	0.000	0.000	0.000
295	A	334	GLY	0	-0.005	0.004	47.974	0.002	0.002	0.000	0.000	0.000	0.000
296	A	335	LEU	0	0.016	0.016	47.964	0.002	0.002	0.000	0.000	0.000	0.000
297	A	336	LEU	0	0.042	0.030	49.674	0.002	0.002	0.000	0.000	0.000	0.000
298	A	337	GLN	0	-0.027	-0.027	52.183	0.001	0.001	0.000	0.000	0.000	0.000
299	A	338	ALA	0	-0.001	0.005	50.262	0.002	0.002	0.000	0.000	0.000	0.000
300	A	339	ILE	0	0.004	-0.002	52.077	0.002	0.002	0.000	0.000	0.000	0.000
301	A	340	PHE	0	0.057	0.018	54.453	0.002	0.002	0.000	0.000	0.000	0.000
302	A	341	ALA	0	-0.035	-0.008	54.716	0.002	0.002	0.000	0.000	0.000	0.000
303	A	342	ARG	1	0.736	0.843	54.167	0.030	0.030	0.000	0.000	0.000	0.000
304	A	343	ILE	0	0.004	0.006	56.459	0.002	0.002	0.000	0.000	0.000	0.000
305	A	344	ALA	0	0.019	0.000	59.769	0.001	0.001	0.000	0.000	0.000	0.000
306	A	345	LYS	1	0.929	0.970	53.245	0.031	0.031	0.000	0.000	0.000	0.000
307	A	346	MET	0	-0.075	-0.013	58.253	0.001	0.001	0.000	0.000	0.000	0.000
308	A	347	TRP	0	0.095	0.051	60.885	0.001	0.001	0.000	0.000	0.000	0.000
309	A	348	PRO	0	-0.019	-0.002	63.538	0.001	0.001	0.000	0.000	0.000	0.000
310	A	349	SER	0	-0.006	-0.006	63.173	0.001	0.001	0.000	0.000	0.000	0.000
311	A	350	MET	0	-0.079	-0.017	64.219	0.000	0.000	0.000	0.000	0.000	0.000
312	A	351	LYS	1	0.916	0.950	66.217	0.017	0.017	0.000	0.000	0.000	0.000
313	A	352	SER	0	0.019	-0.003	69.186	0.000	0.000	0.000	0.000	0.000	0.000
314	A	353	ASP	-1	-0.830	-0.925	72.659	-0.016	-0.016	0.000	0.000	0.000	0.000
315	A	354	THR	0	-0.037	-0.022	66.150	0.000	0.000	0.000	0.000	0.000	0.000
316	A	355	LYS	1	0.888	0.987	68.325	0.017	0.017	0.000	0.000	0.000	0.000
317	A	356	TYR	0	0.042	0.021	69.607	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	357	SER	0	-0.009	-0.001	69.096	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	358	THR	0	0.020	-0.005	64.749	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	359	ALA	0	0.029	0.023	67.154	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	360	LYS	1	0.822	0.892	69.337	0.020	0.020	0.000	0.000	0.000	0.000
322	A	361	THR	0	-0.018	-0.010	65.140	0.000	0.000	0.000	0.000	0.000	0.000
323	A	362	LEU	0	-0.005	-0.012	63.213	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	363	PHE	0	0.006	0.009	66.518	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	364	GLU	-1	-0.791	-0.876	68.233	-0.021	-0.021	0.000	0.000	0.000	0.000
326	A	365	LEU	0	-0.047	-0.022	62.369	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	366	THR	0	-0.083	-0.047	66.215	0.000	0.000	0.000	0.000	0.000	0.000
328	A	367	GLN	0	0.014	0.015	67.808	0.000	0.000	0.000	0.000	0.000	0.000
329	A	368	ASP	-1	-0.772	-0.889	65.075	-0.027	-0.027	0.000	0.000	0.000	0.000
330	A	369	PRO	0	0.009	0.010	67.698	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	370	LYS	1	0.878	0.941	63.385	0.028	0.028	0.000	0.000	0.000	0.000
332	A	371	LEU	0	0.059	0.022	60.562	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	372	ASN	0	-0.049	-0.054	63.829	0.000	0.000	0.000	0.000	0.000	0.000
334	A	373	ALA	0	-0.072	-0.023	65.627	0.000	0.000	0.000	0.000	0.000	0.000
335	A	374	GLU	-1	-0.986	-1.004	59.229	-0.035	-0.035	0.000	0.000	0.000	0.000
336	A	375	GLN	0	-0.084	-0.035	61.317	0.000	0.000	0.000	0.000	0.000	0.000
337	A	376	SER	0	0.024	0.024	58.715	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	377	ASP	-1	-0.861	-0.929	56.745	-0.035	-0.035	0.000	0.000	0.000	0.000
339	A	378	VAL	0	-0.013	-0.018	58.021	0.001	0.001	0.000	0.000	0.000	0.000
340	A	379	ILE	0	0.006	0.012	60.023	0.001	0.001	0.000	0.000	0.000	0.000
341	A	380	THR	0	0.027	0.009	60.413	0.001	0.001	0.000	0.000	0.000	0.000
342	A	381	GLU	-1	-0.878	-0.947	56.864	-0.031	-0.031	0.000	0.000	0.000	0.000
343	A	382	ALA	0	0.000	0.009	60.843	0.001	0.001	0.000	0.000	0.000	0.000
344	A	383	VAL	0	-0.005	-0.014	63.618	0.001	0.001	0.000	0.000	0.000	0.000
345	A	384	GLU	-1	-0.802	-0.869	61.700	-0.023	-0.023	0.000	0.000	0.000	0.000
346	A	385	VAL	0	-0.075	-0.036	61.755	0.001	0.001	0.000	0.000	0.000	0.000
347	A	386	LEU	0	-0.036	-0.029	64.283	0.001	0.001	0.000	0.000	0.000	0.000
348	A	387	ARG	1	0.793	0.879	64.356	0.023	0.023	0.000	0.000	0.000	0.000
349	A	388	LYS	1	0.870	0.935	59.748	0.026	0.026	0.000	0.000	0.000	0.000
350	A	389	VAL	0	-0.020	0.005	65.524	0.000	0.000	0.000	0.000	0.000	0.000
351	A	390	ASP	-1	-0.915	-0.942	67.916	-0.017	-0.017	0.000	0.000	0.000	0.000
352	A	391	LEU	0	-0.008	-0.014	70.962	0.000	0.000	0.000	0.000	0.000	0.000
353	A	392	THR	0	-0.025	-0.021	73.373	0.000	0.000	0.000	0.000	0.000	0.000
354	A	393	THR	0	0.043	0.008	76.227	0.000	0.000	0.000	0.000	0.000	0.000
355	A	394	ASP	-1	-0.896	-0.948	77.622	-0.015	-0.015	0.000	0.000	0.000	0.000
356	A	395	ILE	0	-0.023	-0.007	72.112	0.000	0.000	0.000	0.000	0.000	0.000
357	A	396	LEU	0	0.006	0.007	75.977	0.000	0.000	0.000	0.000	0.000	0.000
358	A	397	HIS	0	0.048	0.012	78.136	0.000	0.000	0.000	0.000	0.000	0.000
359	A	398	TYR	0	-0.003	0.012	73.946	0.000	0.000	0.000	0.000	0.000	0.000
360	A	399	PHE	0	-0.014	-0.024	71.581	0.000	0.000	0.000	0.000	0.000	0.000
361	A	400	ILE	0	-0.070	-0.028	77.616	0.000	0.000	0.000	0.000	0.000	0.000
362	A	401	ASP	-1	-0.934	-0.968	81.294	-0.015	-0.015	0.000	0.000	0.000	0.000
363	A	402	SER	0	-0.121	-0.042	77.498	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:PRO)