FMO DATABASE

FMODB ID: 98782

Calculation Name: 4RL1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RL1

Chain ID: A

ChEMBL ID:

UniProt ID: Q79ZN1

Base Structure: X-ray

Registration Date: 2023-09-22

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	318
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4637506.505258
FMO2-HF: Nuclear repulsion	4518299.863125
FMO2-HF: Total energy	-119206.642132
FMO2-MP2: Total energy	-119555.352516

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:27:GLY)

Summations of interaction energy for fragment #1(A:27:GLY)

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.
-17.817	-23.447	16.751	-5.373	-5.746	0.039

Interaction energy analysis for fragmet #1(A:27:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.012

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	29	VAL	0	0.002	0.010	3.782	1.344	2.184	-0.008	-0.301	-0.531	0.000
4	A	30	PHE	0	0.013	0.008	6.369	-0.033	-0.033	0.000	0.000	0.000	0.000
5	A	31	VAL	0	0.022	0.001	9.819	0.195	0.195	0.000	0.000	0.000	0.000
6	A	32	PHE	0	0.020	0.001	12.410	-0.051	-0.051	0.000	0.000	0.000	0.000
7	A	33	PRO	0	0.010	-0.002	16.104	0.047	0.047	0.000	0.000	0.000	0.000
8	A	34	GLY	0	0.069	0.034	19.067	0.003	0.003	0.000	0.000	0.000	0.000
9	A	35	GLN	0	-0.006	-0.021	22.585	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	36	GLY	0	-0.019	-0.019	25.086	0.004	0.004	0.000	0.000	0.000	0.000
11	A	37	PRO	0	-0.058	-0.021	21.948	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	38	GLN	0	0.074	0.038	24.635	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	39	TRP	0	-0.054	-0.050	25.087	0.008	0.008	0.000	0.000	0.000	0.000
14	A	40	PRO	0	0.060	0.020	29.662	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	41	GLY	0	0.033	0.033	31.662	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	42	MET	0	-0.080	-0.015	26.039	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	43	GLY	0	0.023	0.004	26.418	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	44	ARG	1	0.882	0.948	27.432	0.094	0.094	0.000	0.000	0.000	0.000
19	A	45	GLU	-1	-0.835	-0.912	27.938	-0.116	-0.116	0.000	0.000	0.000	0.000
20	A	46	LEU	0	-0.011	-0.009	21.909	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	47	LEU	0	-0.026	-0.008	26.225	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	48	ASP	-1	-0.826	-0.881	28.596	-0.091	-0.091	0.000	0.000	0.000	0.000
23	A	49	ALA	0	-0.046	-0.019	26.981	0.002	0.002	0.000	0.000	0.000	0.000
24	A	50	SER	0	-0.036	-0.018	22.371	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	51	ASP	-1	-0.795	-0.905	25.522	-0.102	-0.102	0.000	0.000	0.000	0.000
26	A	52	VAL	0	0.023	0.023	19.646	0.007	0.007	0.000	0.000	0.000	0.000
27	A	53	PHE	0	-0.004	-0.017	21.514	0.007	0.007	0.000	0.000	0.000	0.000
28	A	54	ARG	1	0.840	0.913	23.497	0.122	0.122	0.000	0.000	0.000	0.000
29	A	55	GLU	-1	-0.955	-0.970	24.520	-0.094	-0.094	0.000	0.000	0.000	0.000
30	A	56	SER	0	-0.028	-0.014	22.147	0.008	0.008	0.000	0.000	0.000	0.000
31	A	57	VAL	0	0.015	0.012	24.327	0.013	0.013	0.000	0.000	0.000	0.000
32	A	58	ARG	1	0.855	0.890	26.783	0.086	0.086	0.000	0.000	0.000	0.000
33	A	59	ALA	0	-0.006	0.015	25.827	0.009	0.009	0.000	0.000	0.000	0.000
34	A	60	CYS	0	-0.068	-0.036	25.054	0.009	0.009	0.000	0.000	0.000	0.000
35	A	61	GLU	-1	-0.770	-0.853	27.639	-0.044	-0.044	0.000	0.000	0.000	0.000
36	A	62	ALA	0	-0.007	-0.009	31.262	0.006	0.006	0.000	0.000	0.000	0.000
37	A	63	ALA	0	-0.044	-0.022	28.548	0.006	0.006	0.000	0.000	0.000	0.000
38	A	64	PHE	0	-0.019	-0.033	27.123	0.005	0.005	0.000	0.000	0.000	0.000
39	A	65	ALA	0	0.009	0.022	31.993	0.004	0.004	0.000	0.000	0.000	0.000
40	A	66	PRO	0	-0.048	-0.019	34.154	0.002	0.002	0.000	0.000	0.000	0.000
41	A	67	TYR	0	-0.004	-0.011	32.237	0.006	0.006	0.000	0.000	0.000	0.000
42	A	68	VAL	0	-0.051	-0.013	33.695	0.002	0.002	0.000	0.000	0.000	0.000
43	A	69	ASP	-1	-0.911	-0.948	36.809	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	70	TRP	0	-0.014	0.003	31.470	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	71	SER	0	-0.010	-0.035	35.266	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	72	VAL	0	0.039	0.008	28.857	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	73	GLU	-1	-0.779	-0.868	31.126	-0.084	-0.084	0.000	0.000	0.000	0.000
48	A	74	GLN	0	-0.006	-0.010	32.129	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	75	VAL	0	0.030	0.015	31.947	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	76	LEU	0	-0.071	-0.030	27.288	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	77	ARG	1	0.763	0.837	30.757	0.078	0.078	0.000	0.000	0.000	0.000
52	A	78	ASP	-1	-0.973	-0.992	33.448	-0.069	-0.069	0.000	0.000	0.000	0.000
53	A	79	SER	0	0.010	0.016	35.347	0.002	0.002	0.000	0.000	0.000	0.000
54	A	80	PRO	0	-0.006	-0.008	38.380	0.002	0.002	0.000	0.000	0.000	0.000
55	A	81	ASP	-1	-0.992	-0.992	41.218	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	82	ALA	0	-0.009	0.006	36.927	0.003	0.003	0.000	0.000	0.000	0.000
57	A	83	PRO	0	-0.030	-0.011	36.703	0.001	0.001	0.000	0.000	0.000	0.000
58	A	84	GLY	0	0.071	0.034	36.721	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	85	LEU	0	-0.050	-0.044	30.759	0.001	0.001	0.000	0.000	0.000	0.000
60	A	86	ASP	-1	-0.932	-0.966	33.631	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	87	ARG	1	0.881	0.927	36.277	0.027	0.027	0.000	0.000	0.000	0.000
62	A	88	VAL	0	0.031	0.002	31.920	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	89	ASP	-1	-0.769	-0.881	32.129	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	90	VAL	0	0.004	0.019	33.221	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	91	VAL	0	-0.006	0.010	28.973	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	92	GLN	0	-0.038	-0.028	27.526	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	93	PRO	0	0.021	0.009	26.631	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	94	THR	0	0.042	0.000	26.982	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	95	LEU	0	-0.057	-0.031	23.756	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	96	PHE	0	-0.001	0.003	21.727	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	97	ALA	0	0.057	0.024	22.179	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	98	VAL	0	0.002	0.008	21.513	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	99	MET	0	-0.032	-0.005	18.334	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	100	ILE	0	-0.004	-0.001	17.839	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	101	SER	0	-0.003	-0.007	18.646	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	102	LEU	0	-0.047	-0.018	17.429	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	103	ALA	0	-0.004	-0.005	14.444	-0.055	-0.055	0.000	0.000	0.000	0.000
78	A	104	ALA	0	-0.004	0.000	14.899	-0.041	-0.041	0.000	0.000	0.000	0.000
79	A	105	LEU	0	-0.001	0.011	17.107	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	106	TRP	0	-0.012	-0.021	11.905	-0.076	-0.076	0.000	0.000	0.000	0.000
81	A	107	ARG	1	0.793	0.863	12.031	0.165	0.165	0.000	0.000	0.000	0.000
82	A	108	SER	0	-0.079	-0.031	13.729	0.019	0.019	0.000	0.000	0.000	0.000
83	A	109	GLN	0	-0.006	-0.010	14.918	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	110	GLY	0	0.004	0.005	12.584	-0.047	-0.047	0.000	0.000	0.000	0.000
85	A	111	VAL	0	-0.049	-0.016	7.879	-0.093	-0.093	0.000	0.000	0.000	0.000
86	A	112	GLU	-1	-0.743	-0.848	8.119	-0.131	-0.131	0.000	0.000	0.000	0.000
87	A	113	PRO	0	-0.055	-0.001	6.251	-0.293	-0.293	0.000	0.000	0.000	0.000
88	A	114	CYS	0	-0.084	-0.037	2.760	4.144	-0.198	6.724	-0.879	-1.502	-0.003
89	A	115	ALA	0	-0.018	-0.025	4.711	0.389	0.433	-0.001	-0.007	-0.036	0.000
90	A	116	VAL	0	-0.018	0.008	7.258	-0.340	-0.340	0.000	0.000	0.000	0.000
91	A	117	LEU	0	0.005	0.002	10.367	0.139	0.139	0.000	0.000	0.000	0.000
92	A	118	GLY	0	0.025	0.017	12.338	-0.092	-0.092	0.000	0.000	0.000	0.000
93	A	119	HIS	0	-0.025	-0.008	15.972	0.036	0.036	0.000	0.000	0.000	0.000
94	A	120	SER	0	0.026	-0.006	18.968	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	121	LEU	0	0.064	0.035	21.823	0.006	0.006	0.000	0.000	0.000	0.000
96	A	122	GLY	0	0.031	0.020	19.235	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	123	GLU	-1	-0.799	-0.882	18.004	0.132	0.132	0.000	0.000	0.000	0.000
98	A	124	ILE	0	0.028	0.025	18.942	0.010	0.010	0.000	0.000	0.000	0.000
99	A	125	ALA	0	0.006	-0.003	18.523	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	126	ALA	0	0.000	-0.002	14.613	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	127	ALA	0	0.035	0.009	15.464	0.014	0.014	0.000	0.000	0.000	0.000
102	A	128	HIS	0	-0.070	-0.033	17.868	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	129	VAL	0	-0.001	0.005	12.950	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	130	SER	0	-0.056	-0.031	13.198	0.002	0.002	0.000	0.000	0.000	0.000
105	A	131	GLY	0	0.007	-0.007	14.217	0.032	0.032	0.000	0.000	0.000	0.000
106	A	132	GLY	0	0.008	0.009	17.297	0.001	0.001	0.000	0.000	0.000	0.000
107	A	133	LEU	0	0.037	0.035	19.063	0.001	0.001	0.000	0.000	0.000	0.000
108	A	134	SER	0	-0.066	-0.059	21.369	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	135	LEU	0	0.062	0.019	23.364	0.001	0.001	0.000	0.000	0.000	0.000
110	A	136	ALA	0	0.029	0.014	24.629	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	137	ASP	-1	-0.778	-0.864	25.572	0.034	0.034	0.000	0.000	0.000	0.000
112	A	138	ALA	0	-0.007	-0.008	22.989	0.002	0.002	0.000	0.000	0.000	0.000
113	A	139	ALA	0	0.025	0.010	24.969	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	140	ARG	1	0.860	0.945	27.699	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	141	VAL	0	-0.004	-0.006	25.729	0.000	0.000	0.000	0.000	0.000	0.000
116	A	142	VAL	0	0.005	0.001	25.829	0.000	0.000	0.000	0.000	0.000	0.000
117	A	143	THR	0	0.006	0.002	27.812	0.000	0.000	0.000	0.000	0.000	0.000
118	A	144	LEU	0	0.006	0.006	31.378	0.001	0.001	0.000	0.000	0.000	0.000
119	A	145	TRP	0	-0.047	-0.012	25.239	0.005	0.005	0.000	0.000	0.000	0.000
120	A	146	SER	0	-0.047	-0.035	30.399	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	147	GLN	0	0.013	-0.024	32.127	0.002	0.002	0.000	0.000	0.000	0.000
122	A	148	ALA	0	-0.040	-0.002	34.619	0.000	0.000	0.000	0.000	0.000	0.000
123	A	149	GLN	0	0.088	0.040	29.924	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	150	THR	0	-0.029	-0.015	35.375	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	151	THR	0	-0.093	-0.050	37.830	0.000	0.000	0.000	0.000	0.000	0.000
126	A	152	LEU	0	0.001	0.002	36.615	0.001	0.001	0.000	0.000	0.000	0.000
127	A	153	ALA	0	0.005	0.021	38.096	0.000	0.000	0.000	0.000	0.000	0.000
128	A	154	GLY	0	0.010	0.013	38.950	0.000	0.000	0.000	0.000	0.000	0.000
129	A	155	THR	0	-0.066	-0.058	39.775	0.001	0.001	0.000	0.000	0.000	0.000
130	A	156	GLY	0	0.027	0.005	37.194	0.003	0.003	0.000	0.000	0.000	0.000
131	A	157	ALA	0	-0.028	-0.006	35.314	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	158	LEU	0	0.028	0.015	28.448	0.005	0.005	0.000	0.000	0.000	0.000
133	A	159	VAL	0	-0.013	-0.004	31.590	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	160	SER	0	-0.012	-0.009	26.402	0.006	0.006	0.000	0.000	0.000	0.000
135	A	161	VAL	0	0.012	-0.003	28.399	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	162	ALA	0	-0.078	-0.027	27.308	0.004	0.004	0.000	0.000	0.000	0.000
137	A	163	ALA	0	0.034	0.013	28.080	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	164	THR	0	-0.006	-0.015	26.256	0.004	0.004	0.000	0.000	0.000	0.000
139	A	165	PRO	0	0.008	-0.018	26.089	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	166	ASP	-1	-0.910	-0.956	28.735	0.083	0.083	0.000	0.000	0.000	0.000
141	A	167	GLU	-1	-0.858	-0.899	30.213	0.029	0.029	0.000	0.000	0.000	0.000
142	A	168	LEU	0	-0.033	-0.028	30.144	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	169	LEU	0	-0.011	0.002	31.657	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	170	PRO	0	-0.006	0.000	34.953	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	171	ARG	1	0.844	0.910	36.328	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	172	ILE	0	0.000	-0.006	34.291	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	173	ALA	0	0.019	0.015	38.329	0.001	0.001	0.000	0.000	0.000	0.000
148	A	174	PRO	0	0.010	0.002	40.228	0.001	0.001	0.000	0.000	0.000	0.000
149	A	175	TRP	0	-0.009	-0.006	39.996	0.000	0.000	0.000	0.000	0.000	0.000
150	A	176	THR	0	-0.054	-0.038	36.706	0.002	0.002	0.000	0.000	0.000	0.000
151	A	177	GLU	-1	-0.995	-0.968	39.903	0.034	0.034	0.000	0.000	0.000	0.000
152	A	178	ASP	-1	-0.925	-0.956	43.271	0.029	0.029	0.000	0.000	0.000	0.000
153	A	179	ASN	0	-0.093	-0.009	41.284	0.005	0.005	0.000	0.000	0.000	0.000
154	A	180	PRO	0	0.033	-0.059	39.644	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	181	ALA	0	0.041	0.060	37.666	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	182	ARG	1	0.859	0.903	39.031	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	183	LEU	0	-0.030	-0.016	36.437	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	184	ALA	0	0.016	0.008	32.594	0.005	0.005	0.000	0.000	0.000	0.000
159	A	185	VAL	0	0.013	0.004	27.688	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	186	ALA	0	0.032	0.034	28.554	0.008	0.008	0.000	0.000	0.000	0.000
161	A	187	ALA	0	-0.008	-0.019	23.495	0.006	0.006	0.000	0.000	0.000	0.000
162	A	188	VAL	0	0.034	0.037	21.822	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	189	ASN	0	0.020	-0.003	20.124	0.028	0.028	0.000	0.000	0.000	0.000
164	A	190	GLY	0	-0.001	-0.018	18.767	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	191	PRO	0	0.020	0.026	18.830	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	192	ARG	1	0.852	0.922	21.219	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	193	SER	0	-0.044	-0.017	22.141	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	194	THR	0	0.009	-0.008	23.751	0.017	0.017	0.000	0.000	0.000	0.000
169	A	195	VAL	0	-0.056	-0.029	25.319	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	196	VAL	0	0.018	0.015	27.963	0.010	0.010	0.000	0.000	0.000	0.000
171	A	197	SER	0	-0.033	-0.031	31.330	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	198	GLY	0	0.050	0.015	33.168	0.005	0.005	0.000	0.000	0.000	0.000
173	A	199	ALA	0	0.028	0.022	36.535	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	200	ARG	1	0.876	0.925	39.531	0.002	0.002	0.000	0.000	0.000	0.000
175	A	201	GLU	-1	-0.814	-0.908	40.551	0.010	0.010	0.000	0.000	0.000	0.000
176	A	202	ALA	0	0.058	0.053	40.449	0.000	0.000	0.000	0.000	0.000	0.000
177	A	203	VAL	0	0.000	-0.007	35.747	0.000	0.000	0.000	0.000	0.000	0.000
178	A	204	ALA	0	-0.041	-0.019	38.480	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	205	ASP	-1	-0.876	-0.940	40.845	0.006	0.006	0.000	0.000	0.000	0.000
180	A	206	LEU	0	-0.018	-0.002	35.141	0.000	0.000	0.000	0.000	0.000	0.000
181	A	207	VAL	0	-0.008	-0.018	36.049	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	208	ALA	0	-0.011	0.007	38.380	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	209	ASP	-1	-0.835	-0.914	40.239	0.012	0.012	0.000	0.000	0.000	0.000
184	A	210	LEU	0	-0.022	-0.025	34.508	0.000	0.000	0.000	0.000	0.000	0.000
185	A	211	THR	0	-0.053	-0.035	38.136	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	212	ALA	0	-0.024	0.005	39.757	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	213	ALA	0	-0.037	-0.021	38.404	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	214	GLN	0	-0.088	-0.042	37.564	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	215	VAL	0	0.016	0.028	32.388	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	216	ARG	1	0.936	0.962	26.311	0.031	0.031	0.000	0.000	0.000	0.000
191	A	217	THR	0	0.049	0.021	31.300	0.003	0.003	0.000	0.000	0.000	0.000
192	A	218	ARG	1	0.895	0.943	27.001	0.058	0.058	0.000	0.000	0.000	0.000
193	A	219	MET	0	0.053	0.038	30.886	0.005	0.005	0.000	0.000	0.000	0.000
194	A	220	ILE	0	-0.020	-0.010	27.705	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	221	PRO	0	-0.029	-0.008	29.036	0.004	0.004	0.000	0.000	0.000	0.000
196	A	222	VAL	0	-0.020	-0.020	30.585	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	223	ASP	-1	-0.840	-0.911	32.934	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	224	VAL	0	0.049	0.027	32.664	0.003	0.003	0.000	0.000	0.000	0.000
199	A	225	PRO	0	-0.002	0.022	33.660	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	226	ALA	0	0.006	-0.004	29.532	0.006	0.006	0.000	0.000	0.000	0.000
201	A	227	HIS	0	-0.004	0.017	25.456	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	228	SER	0	0.013	-0.001	29.968	0.002	0.002	0.000	0.000	0.000	0.000
203	A	229	PRO	0	0.072	0.019	33.459	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	230	LEU	0	-0.013	0.007	36.257	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	231	MET	0	-0.069	-0.011	31.812	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	232	TYR	0	0.023	0.004	34.380	0.000	0.000	0.000	0.000	0.000	0.000
207	A	233	ALA	0	-0.026	0.003	37.698	0.000	0.000	0.000	0.000	0.000	0.000
208	A	234	ILE	0	-0.031	-0.016	34.534	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	235	GLU	-1	-0.870	-0.911	35.436	0.052	0.052	0.000	0.000	0.000	0.000
210	A	236	GLU	-1	-0.908	-0.956	36.180	0.032	0.032	0.000	0.000	0.000	0.000
211	A	237	ARG	1	0.912	0.964	37.359	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	238	VAL	0	0.012	0.000	31.498	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	239	VAL	0	0.017	0.002	32.918	0.001	0.001	0.000	0.000	0.000	0.000
214	A	240	SER	0	0.006	-0.008	34.308	0.002	0.002	0.000	0.000	0.000	0.000
215	A	241	GLY	0	-0.016	0.003	35.653	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	242	LEU	0	0.003	0.001	29.108	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	243	LEU	0	0.012	0.006	31.307	0.004	0.004	0.000	0.000	0.000	0.000
218	A	244	PRO	0	-0.069	-0.035	32.831	0.002	0.002	0.000	0.000	0.000	0.000
219	A	245	ILE	0	-0.026	0.018	26.526	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	246	THR	0	-0.023	-0.011	27.275	0.005	0.005	0.000	0.000	0.000	0.000
221	A	247	PRO	0	-0.030	0.001	23.408	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	248	ARG	1	0.881	0.932	20.411	-0.053	-0.053	0.000	0.000	0.000	0.000
223	A	249	PRO	0	0.008	0.029	19.357	0.011	0.011	0.000	0.000	0.000	0.000
224	A	250	SER	0	-0.019	-0.007	14.194	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	251	ARG	1	0.916	0.950	12.967	-0.101	-0.101	0.000	0.000	0.000	0.000
226	A	252	ILE	0	0.023	0.023	8.704	0.066	0.066	0.000	0.000	0.000	0.000
227	A	253	PRO	0	-0.046	-0.024	8.318	-0.051	-0.051	0.000	0.000	0.000	0.000
228	A	254	PHE	0	0.065	0.037	10.379	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	255	HIS	0	-0.040	-0.030	9.102	0.196	0.196	0.000	0.000	0.000	0.000
230	A	256	SER	0	0.009	-0.001	13.414	-0.063	-0.063	0.000	0.000	0.000	0.000
231	A	257	SER	0	0.039	-0.024	17.004	0.031	0.031	0.000	0.000	0.000	0.000
232	A	258	VAL	0	-0.026	0.021	18.912	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	259	THR	0	-0.018	-0.028	19.382	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	260	GLY	0	-0.023	-0.007	18.515	0.004	0.004	0.000	0.000	0.000	0.000
235	A	261	GLY	0	0.056	0.016	15.283	0.047	0.047	0.000	0.000	0.000	0.000
236	A	262	ARG	1	0.897	0.966	10.951	-0.775	-0.775	0.000	0.000	0.000	0.000
237	A	263	LEU	0	-0.007	0.003	14.595	-0.029	-0.029	0.000	0.000	0.000	0.000
238	A	264	ASP	-1	-0.795	-0.874	16.536	0.233	0.233	0.000	0.000	0.000	0.000
239	A	265	THR	0	0.003	-0.031	16.454	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	266	ARG	1	0.799	0.860	19.225	-0.218	-0.218	0.000	0.000	0.000	0.000
241	A	267	GLU	-1	-0.901	-0.950	21.847	0.150	0.150	0.000	0.000	0.000	0.000
242	A	268	LEU	0	-0.095	-0.018	18.877	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	269	ASP	-1	-0.753	-0.903	23.487	0.074	0.074	0.000	0.000	0.000	0.000
244	A	270	ALA	0	-0.012	0.000	27.245	0.000	0.000	0.000	0.000	0.000	0.000
245	A	271	ALA	0	0.013	0.005	29.901	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	272	TYR	0	-0.048	-0.039	20.568	0.014	0.014	0.000	0.000	0.000	0.000
247	A	273	TRP	0	-0.032	-0.034	20.876	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	274	TYR	0	0.033	-0.012	26.943	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	275	ARG	1	0.988	1.014	25.862	-0.134	-0.134	0.000	0.000	0.000	0.000
250	A	276	ASN	0	-0.060	-0.037	22.289	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	277	MET	0	-0.013	0.003	25.810	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	278	SER	0	-0.030	-0.026	28.453	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	279	SER	0	-0.037	-0.018	26.894	0.003	0.003	0.000	0.000	0.000	0.000
254	A	280	THR	0	-0.021	-0.018	25.153	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	281	VAL	0	-0.031	-0.017	20.862	0.016	0.016	0.000	0.000	0.000	0.000
256	A	282	ARG	1	0.919	0.946	20.888	-0.211	-0.211	0.000	0.000	0.000	0.000
257	A	283	PHE	0	0.022	0.004	14.706	0.040	0.040	0.000	0.000	0.000	0.000
258	A	284	GLU	-1	-0.826	-0.903	16.515	0.224	0.224	0.000	0.000	0.000	0.000
259	A	285	PRO	0	0.006	-0.005	16.499	0.049	0.049	0.000	0.000	0.000	0.000
260	A	286	ALA	0	0.044	0.027	14.571	0.066	0.066	0.000	0.000	0.000	0.000
261	A	287	ALA	0	-0.019	-0.017	12.117	0.135	0.135	0.000	0.000	0.000	0.000
262	A	288	ARG	1	0.786	0.879	11.695	-0.096	-0.096	0.000	0.000	0.000	0.000
263	A	289	LEU	0	-0.012	-0.005	12.782	0.112	0.112	0.000	0.000	0.000	0.000
264	A	290	LEU	0	-0.052	-0.032	7.224	0.187	0.187	0.000	0.000	0.000	0.000
265	A	291	LEU	0	-0.008	-0.012	7.956	0.581	0.581	0.000	0.000	0.000	0.000
266	A	292	GLN	0	-0.033	-0.010	9.512	-0.039	-0.039	0.000	0.000	0.000	0.000
267	A	293	GLN	0	-0.095	-0.025	8.191	0.250	0.250	0.000	0.000	0.000	0.000
268	A	294	GLY	0	0.030	0.012	6.358	-0.090	-0.090	0.000	0.000	0.000	0.000
269	A	295	PRO	0	0.011	0.007	5.501	0.298	0.298	0.000	0.000	0.000	0.000
270	A	296	LYS	1	0.820	0.921	2.004	-22.903	-25.306	10.037	-4.104	-3.530	0.042
271	A	297	THR	0	0.027	0.009	3.556	-0.955	-0.653	0.000	-0.072	-0.230	0.000
272	A	298	PHE	0	-0.007	0.002	5.379	-0.274	-0.345	-0.001	-0.010	0.083	0.000
273	A	299	VAL	0	0.051	0.011	8.359	0.004	0.004	0.000	0.000	0.000	0.000
274	A	300	GLU	-1	-0.723	-0.841	10.714	-0.103	-0.103	0.000	0.000	0.000	0.000
275	A	301	MET	0	-0.042	0.021	11.412	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	302	SER	0	-0.043	-0.054	15.601	0.043	0.043	0.000	0.000	0.000	0.000
277	A	303	PRO	0	0.038	0.004	19.013	-0.027	-0.027	0.000	0.000	0.000	0.000
278	A	304	HIS	0	0.030	0.008	21.328	0.003	0.003	0.000	0.000	0.000	0.000
279	A	305	PRO	0	-0.020	-0.004	17.767	0.006	0.006	0.000	0.000	0.000	0.000
280	A	306	VAL	0	-0.067	-0.042	19.587	0.019	0.019	0.000	0.000	0.000	0.000
281	A	307	LEU	0	-0.027	-0.016	16.849	0.025	0.025	0.000	0.000	0.000	0.000
282	A	308	THR	0	-0.001	-0.002	14.742	0.028	0.028	0.000	0.000	0.000	0.000
283	A	309	MET	0	0.032	0.021	16.356	0.000	0.000	0.000	0.000	0.000	0.000
284	A	310	GLY	0	0.026	0.025	18.529	0.011	0.011	0.000	0.000	0.000	0.000
285	A	311	LEU	0	0.041	0.006	11.952	0.030	0.030	0.000	0.000	0.000	0.000
286	A	312	GLN	0	-0.039	-0.028	14.389	0.046	0.046	0.000	0.000	0.000	0.000
287	A	313	GLU	-1	-0.835	-0.910	15.746	0.020	0.020	0.000	0.000	0.000	0.000
288	A	314	LEU	0	-0.001	-0.014	13.702	0.015	0.015	0.000	0.000	0.000	0.000
289	A	315	ALA	0	0.003	-0.006	12.939	0.036	0.036	0.000	0.000	0.000	0.000
290	A	316	PRO	0	-0.095	-0.017	14.394	0.008	0.008	0.000	0.000	0.000	0.000
291	A	317	ASP	-1	-0.877	-0.928	17.350	0.154	0.154	0.000	0.000	0.000	0.000
292	A	318	LEU	0	-0.047	-0.011	13.076	0.023	0.023	0.000	0.000	0.000	0.000
293	A	327	THR	0	0.020	0.006	6.916	0.193	0.193	0.000	0.000	0.000	0.000
294	A	328	VAL	0	-0.028	-0.008	7.213	0.080	0.080	0.000	0.000	0.000	0.000
295	A	329	ILE	0	-0.004	0.002	8.365	-0.108	-0.108	0.000	0.000	0.000	0.000
296	A	330	MET	0	-0.035	0.003	10.873	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	331	GLY	0	0.036	0.009	13.199	0.001	0.001	0.000	0.000	0.000	0.000
298	A	332	THR	0	-0.007	0.006	15.299	-0.078	-0.078	0.000	0.000	0.000	0.000
299	A	333	LEU	0	-0.025	0.003	16.960	0.005	0.005	0.000	0.000	0.000	0.000
300	A	334	ARG	1	0.966	0.981	20.044	0.226	0.226	0.000	0.000	0.000	0.000
301	A	335	ARG	1	1.023	1.013	23.516	0.094	0.094	0.000	0.000	0.000	0.000
302	A	336	GLY	0	-0.028	-0.006	27.032	0.000	0.000	0.000	0.000	0.000	0.000
303	A	337	GLN	0	-0.059	-0.038	24.993	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	338	GLY	0	0.090	0.028	24.239	-0.019	-0.019	0.000	0.000	0.000	0.000
305	A	339	THR	0	0.041	0.030	25.535	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	340	LEU	0	0.046	0.011	21.819	-0.019	-0.019	0.000	0.000	0.000	0.000
307	A	341	ASP	-1	-0.928	-0.962	22.383	-0.232	-0.232	0.000	0.000	0.000	0.000
308	A	342	HIS	0	0.047	0.026	20.207	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	343	PHE	0	0.013	-0.001	15.685	-0.029	-0.029	0.000	0.000	0.000	0.000
310	A	344	LEU	0	0.017	0.000	17.867	-0.056	-0.056	0.000	0.000	0.000	0.000
311	A	345	THR	0	-0.032	-0.005	18.219	-0.039	-0.039	0.000	0.000	0.000	0.000
312	A	346	SER	0	-0.015	-0.017	15.690	-0.039	-0.039	0.000	0.000	0.000	0.000
313	A	347	LEU	0	-0.019	-0.013	12.780	-0.110	-0.110	0.000	0.000	0.000	0.000
314	A	348	ALA	0	-0.044	-0.031	13.480	-0.096	-0.096	0.000	0.000	0.000	0.000
315	A	349	GLN	0	-0.030	-0.018	13.821	-0.047	-0.047	0.000	0.000	0.000	0.000
316	A	350	LEU	0	-0.018	-0.007	7.282	-0.089	-0.089	0.000	0.000	0.000	0.000
317	A	351	ARG	1	0.845	0.921	9.949	0.387	0.387	0.000	0.000	0.000	0.000
318	A	352	GLY	0	-0.051	-0.003	11.204	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:GLY)