FMO DATABASE

FMODB ID: 4J5JN

Calculation Name: 4XCI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XCI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9V2S9

Base Structure: X-ray

Registration Date: 2023-09-23

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	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4260120.624868
FMO2-HF: Nuclear repulsion	4144574.857063
FMO2-HF: Total energy	-115545.767805
FMO2-MP2: Total energy	-115886.88954

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:17:GLY)

Summations of interaction energy for fragment #1(A:17: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.
-3.874	-0.861	0.581	-1.581	-2.015	0

Interaction energy analysis for fragmet #1(A:17:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.016

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	19	ASP	-1	-0.835	-0.924	3.797	-5.361	-3.633	-0.009	-0.848	-0.871	0.004
4	A	20	ALA	0	-0.021	0.003	5.515	1.071	1.071	0.000	0.000	0.000	0.000
5	A	21	LEU	0	0.031	0.024	5.850	0.397	0.397	0.000	0.000	0.000	0.000
6	A	22	ARG	1	0.843	0.887	2.497	-5.458	-4.395	0.592	-0.703	-0.953	-0.004
7	A	23	ASN	0	0.012	0.005	6.449	0.515	0.515	0.000	0.000	0.000	0.000
8	A	24	ASN	0	-0.009	-0.014	9.799	0.236	0.236	0.000	0.000	0.000	0.000
9	A	25	ILE	0	0.010	0.003	7.318	0.119	0.119	0.000	0.000	0.000	0.000
10	A	26	LEU	0	0.001	0.012	10.229	0.127	0.127	0.000	0.000	0.000	0.000
11	A	27	ALA	0	0.019	0.013	11.807	0.076	0.076	0.000	0.000	0.000	0.000
12	A	28	ALA	0	0.004	0.004	14.142	0.054	0.054	0.000	0.000	0.000	0.000
13	A	29	LYS	1	0.857	0.916	10.263	-0.346	-0.346	0.000	0.000	0.000	0.000
14	A	30	THR	0	-0.070	-0.038	15.405	0.013	0.013	0.000	0.000	0.000	0.000
15	A	31	LEU	0	0.024	0.013	17.635	0.015	0.015	0.000	0.000	0.000	0.000
16	A	32	ALA	0	0.021	0.002	18.379	0.012	0.012	0.000	0.000	0.000	0.000
17	A	33	GLU	-1	-0.860	-0.936	18.177	0.161	0.161	0.000	0.000	0.000	0.000
18	A	34	MET	0	-0.062	-0.019	20.853	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	35	LEU	0	0.001	-0.031	23.207	0.004	0.004	0.000	0.000	0.000	0.000
20	A	36	ARG	1	0.817	0.916	19.815	-0.175	-0.175	0.000	0.000	0.000	0.000
21	A	37	SER	0	-0.014	-0.008	24.961	0.000	0.000	0.000	0.000	0.000	0.000
22	A	38	SER	0	-0.069	-0.027	28.117	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	39	LEU	0	0.018	0.010	26.496	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	40	GLY	0	0.016	-0.004	29.995	0.003	0.003	0.000	0.000	0.000	0.000
25	A	41	PRO	0	-0.001	-0.004	33.024	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	42	LYS	1	0.838	0.926	35.603	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	43	GLY	0	0.040	0.046	32.767	0.003	0.003	0.000	0.000	0.000	0.000
28	A	44	LEU	0	0.001	-0.012	31.143	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	45	ASP	-1	-0.882	-0.931	32.932	0.007	0.007	0.000	0.000	0.000	0.000
30	A	46	LYS	1	0.802	0.894	27.629	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	47	MET	0	-0.022	-0.020	32.631	0.001	0.001	0.000	0.000	0.000	0.000
32	A	48	LEU	0	-0.011	0.001	31.233	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	49	ILE	0	-0.036	-0.028	33.672	0.004	0.004	0.000	0.000	0.000	0.000
34	A	50	ASP	-1	-0.846	-0.909	34.394	-0.065	-0.065	0.000	0.000	0.000	0.000
35	A	51	SER	0	-0.013	-0.019	35.507	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	52	PHE	0	-0.100	-0.058	36.722	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	53	GLY	0	-0.020	0.000	38.809	0.003	0.003	0.000	0.000	0.000	0.000
38	A	54	ASP	-1	-0.927	-0.952	39.972	-0.041	-0.041	0.000	0.000	0.000	0.000
39	A	55	VAL	0	-0.020	-0.018	37.885	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	56	THR	0	0.006	0.013	37.301	0.005	0.005	0.000	0.000	0.000	0.000
41	A	57	ILE	0	-0.054	-0.035	36.661	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	58	THR	0	0.029	0.010	34.382	0.004	0.004	0.000	0.000	0.000	0.000
43	A	59	ASN	0	0.040	0.022	33.464	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	60	ASP	-1	-0.778	-0.851	33.184	0.000	0.000	0.000	0.000	0.000	0.000
45	A	61	GLY	0	0.009	-0.006	29.846	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	62	ALA	0	-0.009	0.000	29.853	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	63	THR	0	-0.029	-0.044	31.748	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	64	ILE	0	-0.048	-0.015	28.183	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	65	VAL	0	-0.021	-0.026	25.963	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	66	LYS	1	0.745	0.841	28.307	0.013	0.013	0.000	0.000	0.000	0.000
51	A	67	ASP	-1	-0.868	-0.937	30.957	-0.054	-0.054	0.000	0.000	0.000	0.000
52	A	68	MET	0	-0.095	-0.017	24.698	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	69	GLU	-1	-0.879	-0.923	27.248	-0.148	-0.148	0.000	0.000	0.000	0.000
54	A	70	ILE	0	-0.046	-0.041	20.804	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	71	GLN	0	-0.034	-0.034	22.147	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	72	HIS	0	0.000	0.010	13.799	0.041	0.041	0.000	0.000	0.000	0.000
57	A	73	PRO	0	0.058	0.016	16.758	0.035	0.035	0.000	0.000	0.000	0.000
58	A	74	ALA	0	0.001	0.009	14.491	0.029	0.029	0.000	0.000	0.000	0.000
59	A	75	ALA	0	0.027	0.011	16.528	0.047	0.047	0.000	0.000	0.000	0.000
60	A	76	LYS	1	0.850	0.917	18.850	0.213	0.213	0.000	0.000	0.000	0.000
61	A	77	LEU	0	0.009	0.008	17.454	0.022	0.022	0.000	0.000	0.000	0.000
62	A	78	LEU	0	-0.023	-0.010	17.759	0.027	0.027	0.000	0.000	0.000	0.000
63	A	79	VAL	0	0.038	0.008	20.389	0.024	0.024	0.000	0.000	0.000	0.000
64	A	80	GLU	-1	-0.843	-0.905	23.515	-0.145	-0.145	0.000	0.000	0.000	0.000
65	A	81	ALA	0	-0.013	-0.002	22.427	0.012	0.012	0.000	0.000	0.000	0.000
66	A	82	ALA	0	0.008	0.000	24.279	0.013	0.013	0.000	0.000	0.000	0.000
67	A	83	LYS	1	0.892	0.969	26.007	0.089	0.089	0.000	0.000	0.000	0.000
68	A	84	ALA	0	0.007	0.010	27.667	0.005	0.005	0.000	0.000	0.000	0.000
69	A	85	GLN	0	-0.051	-0.047	27.380	0.004	0.004	0.000	0.000	0.000	0.000
70	A	86	ASP	-1	-0.823	-0.913	29.384	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	87	ALA	0	-0.034	-0.007	31.942	0.002	0.002	0.000	0.000	0.000	0.000
72	A	88	GLU	-1	-0.920	-0.947	30.593	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	89	VAL	0	-0.121	-0.073	32.358	0.006	0.006	0.000	0.000	0.000	0.000
74	A	90	GLY	0	0.026	0.028	33.850	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	91	ASP	-1	-0.830	-0.913	34.174	0.019	0.019	0.000	0.000	0.000	0.000
76	A	92	GLY	0	0.029	0.005	30.566	0.000	0.000	0.000	0.000	0.000	0.000
77	A	93	THR	0	0.100	0.045	28.222	0.005	0.005	0.000	0.000	0.000	0.000
78	A	94	THR	0	0.013	-0.005	26.707	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	95	SER	0	0.002	-0.001	25.344	0.005	0.005	0.000	0.000	0.000	0.000
80	A	96	ALA	0	0.039	0.037	24.355	0.015	0.015	0.000	0.000	0.000	0.000
81	A	97	VAL	0	0.038	0.018	21.103	0.008	0.008	0.000	0.000	0.000	0.000
82	A	98	VAL	0	0.004	0.001	20.424	0.009	0.009	0.000	0.000	0.000	0.000
83	A	99	LEU	0	0.012	0.011	20.197	0.025	0.025	0.000	0.000	0.000	0.000
84	A	100	ALA	0	0.009	0.003	18.289	0.030	0.030	0.000	0.000	0.000	0.000
85	A	101	GLY	0	0.017	-0.003	16.003	0.022	0.022	0.000	0.000	0.000	0.000
86	A	102	ALA	0	0.008	0.017	15.323	0.049	0.049	0.000	0.000	0.000	0.000
87	A	103	LEU	0	0.014	0.008	15.486	0.073	0.073	0.000	0.000	0.000	0.000
88	A	104	LEU	0	-0.028	0.004	11.614	0.084	0.084	0.000	0.000	0.000	0.000
89	A	105	GLU	-1	-0.858	-0.915	10.928	0.556	0.556	0.000	0.000	0.000	0.000
90	A	106	LYS	1	0.771	0.863	11.763	-0.240	-0.240	0.000	0.000	0.000	0.000
91	A	107	ALA	0	-0.007	-0.006	10.186	0.134	0.134	0.000	0.000	0.000	0.000
92	A	108	GLU	-1	-0.840	-0.896	6.887	0.927	0.927	0.000	0.000	0.000	0.000
93	A	109	SER	0	0.048	0.033	7.209	0.628	0.628	0.000	0.000	0.000	0.000
94	A	110	LEU	0	-0.015	-0.006	9.398	0.212	0.212	0.000	0.000	0.000	0.000
95	A	111	LEU	0	-0.036	-0.028	4.185	0.046	0.116	-0.001	-0.017	-0.052	0.000
96	A	112	ASP	-1	-0.787	-0.863	5.048	6.504	6.656	-0.001	-0.013	-0.139	0.000
97	A	113	GLN	0	-0.129	-0.049	6.107	-0.252	-0.252	0.000	0.000	0.000	0.000
98	A	114	ASN	0	-0.058	-0.032	5.752	-0.364	-0.364	0.000	0.000	0.000	0.000
99	A	115	ILE	0	-0.072	-0.030	6.824	-0.709	-0.709	0.000	0.000	0.000	0.000
100	A	116	HIS	0	0.071	0.039	7.924	0.186	0.186	0.000	0.000	0.000	0.000
101	A	117	PRO	0	0.122	0.043	7.259	0.022	0.022	0.000	0.000	0.000	0.000
102	A	118	THR	0	-0.028	-0.020	9.903	-0.026	-0.026	0.000	0.000	0.000	0.000
103	A	119	ILE	0	-0.009	0.003	12.212	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	120	ILE	0	0.008	0.011	9.051	-0.037	-0.037	0.000	0.000	0.000	0.000
105	A	121	ILE	0	-0.012	0.003	13.225	-0.041	-0.041	0.000	0.000	0.000	0.000
106	A	122	GLU	-1	-0.791	-0.875	15.339	0.089	0.089	0.000	0.000	0.000	0.000
107	A	123	GLY	0	-0.002	-0.013	16.875	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	124	TYR	0	-0.024	-0.048	13.850	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	125	LYS	1	0.826	0.909	18.385	-0.114	-0.114	0.000	0.000	0.000	0.000
110	A	126	LYS	1	0.759	0.867	21.035	-0.196	-0.196	0.000	0.000	0.000	0.000
111	A	127	ALA	0	0.005	0.006	21.053	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	128	TYR	0	0.045	0.029	22.352	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	129	ASN	0	-0.007	-0.011	24.078	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	130	LYS	1	0.814	0.904	26.205	-0.125	-0.125	0.000	0.000	0.000	0.000
115	A	131	ALA	0	0.040	0.010	26.146	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	132	LEU	0	-0.013	-0.010	28.035	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	133	GLU	-1	-0.842	-0.908	30.039	0.094	0.094	0.000	0.000	0.000	0.000
118	A	134	LEU	0	-0.020	-0.018	29.446	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	135	LEU	0	-0.012	-0.007	30.467	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	136	PRO	0	-0.016	-0.011	33.546	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	137	GLN	0	-0.111	-0.052	34.886	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	138	LEU	0	-0.034	-0.010	32.568	0.000	0.000	0.000	0.000	0.000	0.000
123	A	139	GLY	0	0.010	0.018	36.807	0.000	0.000	0.000	0.000	0.000	0.000
124	A	140	THR	0	-0.026	-0.013	38.838	0.000	0.000	0.000	0.000	0.000	0.000
125	A	141	ARG	1	0.929	0.956	42.560	-0.044	-0.044	0.000	0.000	0.000	0.000
126	A	142	ILE	0	0.050	0.025	44.873	0.001	0.001	0.000	0.000	0.000	0.000
127	A	143	ASP	-1	-0.851	-0.918	47.373	0.026	0.026	0.000	0.000	0.000	0.000
128	A	144	ILE	0	0.050	0.049	47.701	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	145	LYS	1	0.774	0.870	50.700	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	146	ASP	-1	-0.832	-0.911	54.057	0.016	0.016	0.000	0.000	0.000	0.000
131	A	147	LEU	0	0.026	0.033	52.463	0.001	0.001	0.000	0.000	0.000	0.000
132	A	148	ASN	0	-0.028	-0.029	55.614	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	149	SER	0	0.019	0.002	57.164	0.000	0.000	0.000	0.000	0.000	0.000
134	A	150	SER	0	-0.050	-0.026	57.944	0.000	0.000	0.000	0.000	0.000	0.000
135	A	151	VAL	0	-0.004	-0.003	54.689	0.001	0.001	0.000	0.000	0.000	0.000
136	A	152	ALA	0	0.035	0.032	52.637	0.002	0.002	0.000	0.000	0.000	0.000
137	A	153	ARG	1	0.942	0.963	51.375	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	154	ASP	-1	-0.843	-0.935	51.546	0.023	0.023	0.000	0.000	0.000	0.000
139	A	155	THR	0	-0.004	-0.010	48.719	0.001	0.001	0.000	0.000	0.000	0.000
140	A	156	LEU	0	0.051	0.033	46.459	0.002	0.002	0.000	0.000	0.000	0.000
141	A	157	ARG	1	0.786	0.879	46.984	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	158	LYS	1	0.905	0.967	47.037	-0.033	-0.033	0.000	0.000	0.000	0.000
143	A	159	ILE	0	0.077	0.047	41.802	0.001	0.001	0.000	0.000	0.000	0.000
144	A	160	ALA	0	0.021	0.019	43.215	0.000	0.000	0.000	0.000	0.000	0.000
145	A	161	PHE	0	-0.034	-0.025	44.526	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	162	THR	0	-0.043	-0.032	40.115	0.000	0.000	0.000	0.000	0.000	0.000
147	A	163	THR	0	-0.050	-0.025	39.307	0.002	0.002	0.000	0.000	0.000	0.000
148	A	164	LEU	0	-0.081	-0.036	40.640	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	165	ALA	0	-0.064	-0.015	40.373	0.000	0.000	0.000	0.000	0.000	0.000
150	A	175	LEU	0	0.019	0.000	49.622	0.000	0.000	0.000	0.000	0.000	0.000
151	A	176	ASN	0	0.019	0.000	53.343	0.000	0.000	0.000	0.000	0.000	0.000
152	A	177	LYS	1	0.945	0.968	56.425	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	178	ILE	0	0.039	0.000	53.363	0.001	0.001	0.000	0.000	0.000	0.000
154	A	179	ILE	0	-0.006	0.013	52.548	0.000	0.000	0.000	0.000	0.000	0.000
155	A	180	ASP	-1	-0.831	-0.912	53.828	0.015	0.015	0.000	0.000	0.000	0.000
156	A	181	MET	0	-0.016	0.004	55.821	0.000	0.000	0.000	0.000	0.000	0.000
157	A	182	VAL	0	0.043	0.032	49.401	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	183	ILE	0	0.033	0.014	51.018	0.000	0.000	0.000	0.000	0.000	0.000
159	A	184	ASP	-1	-0.879	-0.946	52.922	0.011	0.011	0.000	0.000	0.000	0.000
160	A	185	ALA	0	-0.074	-0.040	53.581	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	186	ILE	0	-0.020	-0.015	48.162	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	187	VAL	0	-0.046	-0.025	51.893	0.000	0.000	0.000	0.000	0.000	0.000
163	A	188	ASN	0	-0.068	-0.034	54.229	0.000	0.000	0.000	0.000	0.000	0.000
164	A	189	VAL	0	-0.079	-0.023	50.845	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	190	ALA	0	0.020	0.003	52.958	0.001	0.001	0.000	0.000	0.000	0.000
166	A	191	GLU	-1	-0.882	-0.927	50.694	0.002	0.002	0.000	0.000	0.000	0.000
167	A	192	PRO	0	0.006	0.020	50.875	0.001	0.001	0.000	0.000	0.000	0.000
168	A	193	LEU	0	0.013	-0.007	47.393	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	194	PRO	0	-0.062	0.006	49.589	0.002	0.002	0.000	0.000	0.000	0.000
170	A	195	ASN	0	0.021	-0.018	44.409	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	196	GLY	0	-0.008	-0.031	45.947	0.002	0.002	0.000	0.000	0.000	0.000
172	A	197	GLY	0	0.028	0.019	45.362	0.001	0.001	0.000	0.000	0.000	0.000
173	A	198	TYR	0	-0.055	-0.034	46.111	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	199	ASN	0	-0.039	-0.036	45.717	0.000	0.000	0.000	0.000	0.000	0.000
175	A	200	VAL	0	0.059	0.023	45.448	0.000	0.000	0.000	0.000	0.000	0.000
176	A	201	SER	0	-0.017	-0.005	45.870	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	202	LEU	0	-0.022	-0.006	42.789	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	395	SER	0	0.045	0.019	41.640	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	396	ILE	0	-0.014	-0.020	42.623	0.002	0.002	0.000	0.000	0.000	0.000
180	A	397	ASN	0	0.002	-0.002	41.411	0.002	0.002	0.000	0.000	0.000	0.000
181	A	398	ASP	-1	-0.762	-0.891	38.257	0.004	0.004	0.000	0.000	0.000	0.000
182	A	399	ALA	0	0.001	0.015	40.232	0.003	0.003	0.000	0.000	0.000	0.000
183	A	400	LEU	0	-0.043	-0.026	43.113	0.002	0.002	0.000	0.000	0.000	0.000
184	A	401	HIS	0	0.019	0.011	38.728	0.002	0.002	0.000	0.000	0.000	0.000
185	A	402	ALA	0	0.052	0.037	39.690	0.002	0.002	0.000	0.000	0.000	0.000
186	A	403	LEU	0	-0.034	-0.030	40.648	0.002	0.002	0.000	0.000	0.000	0.000
187	A	404	ARG	1	0.966	0.992	39.682	0.000	0.000	0.000	0.000	0.000	0.000
188	A	405	ASN	0	-0.046	-0.031	37.852	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	406	ILE	0	-0.074	-0.036	40.456	0.003	0.003	0.000	0.000	0.000	0.000
190	A	407	LEU	0	-0.038	-0.022	42.209	0.002	0.002	0.000	0.000	0.000	0.000
191	A	408	LEU	0	-0.031	-0.011	40.483	0.000	0.000	0.000	0.000	0.000	0.000
192	A	409	GLU	-1	-0.918	-0.954	37.377	0.027	0.027	0.000	0.000	0.000	0.000
193	A	410	PRO	0	0.000	0.022	41.180	0.002	0.002	0.000	0.000	0.000	0.000
194	A	411	VAL	0	-0.089	-0.051	39.217	0.003	0.003	0.000	0.000	0.000	0.000
195	A	412	ILE	0	-0.022	0.004	39.958	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	413	LEU	0	0.025	0.002	33.785	0.004	0.004	0.000	0.000	0.000	0.000
197	A	414	PRO	0	-0.001	0.010	35.941	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	415	GLY	0	0.082	0.030	34.745	0.006	0.006	0.000	0.000	0.000	0.000
199	A	416	GLY	0	0.014	-0.005	34.141	0.003	0.003	0.000	0.000	0.000	0.000
200	A	417	GLY	0	0.033	0.010	30.491	0.006	0.006	0.000	0.000	0.000	0.000
201	A	418	ALA	0	-0.002	0.000	30.700	0.011	0.011	0.000	0.000	0.000	0.000
202	A	419	ILE	0	-0.005	0.001	30.613	0.007	0.007	0.000	0.000	0.000	0.000
203	A	420	GLU	-1	-0.772	-0.876	26.683	0.111	0.111	0.000	0.000	0.000	0.000
204	A	421	LEU	0	0.005	0.002	27.616	0.014	0.014	0.000	0.000	0.000	0.000
205	A	422	GLU	-1	-0.793	-0.877	29.163	0.137	0.137	0.000	0.000	0.000	0.000
206	A	423	LEU	0	-0.020	-0.013	27.442	0.006	0.006	0.000	0.000	0.000	0.000
207	A	424	ALA	0	0.017	0.010	25.028	0.010	0.010	0.000	0.000	0.000	0.000
208	A	425	MET	0	-0.061	-0.022	26.171	0.017	0.017	0.000	0.000	0.000	0.000
209	A	426	LYS	1	0.886	0.948	28.722	-0.125	-0.125	0.000	0.000	0.000	0.000
210	A	427	LEU	0	-0.026	-0.011	23.432	0.006	0.006	0.000	0.000	0.000	0.000
211	A	428	ARG	1	0.818	0.878	22.452	-0.270	-0.270	0.000	0.000	0.000	0.000
212	A	429	GLU	-1	-0.942	-0.962	25.137	0.168	0.168	0.000	0.000	0.000	0.000
213	A	430	TYR	0	0.013	-0.013	24.567	0.001	0.001	0.000	0.000	0.000	0.000
214	A	431	ALA	0	0.001	0.009	21.878	0.000	0.000	0.000	0.000	0.000	0.000
215	A	432	ARG	1	0.916	0.954	23.728	-0.221	-0.221	0.000	0.000	0.000	0.000
216	A	433	SER	0	-0.093	-0.028	25.738	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	434	VAL	0	-0.045	-0.027	22.037	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	435	GLY	0	0.012	0.023	23.331	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	436	GLY	0	-0.024	-0.009	19.907	0.020	0.020	0.000	0.000	0.000	0.000
220	A	437	LYS	1	0.983	0.970	11.558	-0.761	-0.761	0.000	0.000	0.000	0.000
221	A	438	GLU	-1	-0.791	-0.895	16.163	0.262	0.262	0.000	0.000	0.000	0.000
222	A	439	GLN	0	-0.044	-0.011	18.062	-0.028	-0.028	0.000	0.000	0.000	0.000
223	A	440	LEU	0	0.049	0.016	14.938	0.000	0.000	0.000	0.000	0.000	0.000
224	A	441	ALA	0	-0.010	0.000	14.836	0.013	0.013	0.000	0.000	0.000	0.000
225	A	442	ILE	0	-0.012	-0.006	15.928	-0.026	-0.026	0.000	0.000	0.000	0.000
226	A	443	GLU	-1	-0.848	-0.928	18.952	0.370	0.370	0.000	0.000	0.000	0.000
227	A	444	ALA	0	0.014	0.015	14.929	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	445	PHE	0	0.021	-0.005	16.943	-0.030	-0.030	0.000	0.000	0.000	0.000
229	A	446	ALA	0	-0.037	-0.017	18.979	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	447	ASP	-1	-0.845	-0.916	18.445	0.376	0.376	0.000	0.000	0.000	0.000
231	A	448	ALA	0	-0.035	-0.021	17.531	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	449	LEU	0	-0.037	-0.013	19.457	-0.034	-0.034	0.000	0.000	0.000	0.000
233	A	450	GLU	-1	-0.779	-0.883	23.000	0.211	0.211	0.000	0.000	0.000	0.000
234	A	451	GLU	-1	-0.784	-0.883	19.633	0.265	0.265	0.000	0.000	0.000	0.000
235	A	452	ILE	0	0.007	0.013	23.078	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	453	PRO	0	-0.026	-0.019	26.066	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	454	LEU	0	-0.030	0.011	23.278	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	455	ILE	0	0.074	0.046	23.228	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	456	LEU	0	-0.023	-0.002	27.350	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	457	ALA	0	-0.001	-0.003	30.187	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	458	GLU	-1	-0.903	-0.958	25.614	0.142	0.142	0.000	0.000	0.000	0.000
242	A	459	THR	0	-0.102	-0.060	30.412	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	460	ALA	0	-0.096	-0.053	32.809	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	461	GLY	0	-0.019	0.004	33.764	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	462	LEU	0	-0.065	-0.018	32.995	0.003	0.003	0.000	0.000	0.000	0.000
246	A	463	GLU	-1	-0.850	-0.900	30.637	0.151	0.151	0.000	0.000	0.000	0.000
247	A	464	ALA	0	0.063	0.026	26.910	0.005	0.005	0.000	0.000	0.000	0.000
248	A	465	ILE	0	0.035	0.008	23.714	0.000	0.000	0.000	0.000	0.000	0.000
249	A	466	SER	0	-0.007	-0.032	27.669	0.007	0.007	0.000	0.000	0.000	0.000
250	A	467	SER	0	0.031	0.010	31.201	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	468	LEU	0	-0.027	0.004	24.943	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	469	MET	0	-0.049	-0.028	25.980	0.006	0.006	0.000	0.000	0.000	0.000
253	A	470	ASP	-1	-0.802	-0.865	30.332	0.114	0.114	0.000	0.000	0.000	0.000
254	A	471	LEU	0	0.021	0.008	31.414	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	472	ARG	1	0.877	0.919	23.765	-0.261	-0.261	0.000	0.000	0.000	0.000
256	A	473	ALA	0	-0.026	-0.015	31.276	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	474	ARG	1	0.778	0.830	34.268	-0.109	-0.109	0.000	0.000	0.000	0.000
258	A	475	HIS	1	0.795	0.882	32.667	-0.132	-0.132	0.000	0.000	0.000	0.000
259	A	476	ALA	0	0.010	-0.005	33.408	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	477	LYS	1	0.837	0.930	34.948	-0.127	-0.127	0.000	0.000	0.000	0.000
261	A	478	GLY	0	0.046	0.040	38.245	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	479	LEU	0	-0.030	-0.023	39.177	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	480	SER	0	-0.040	0.017	37.027	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	481	ASN	0	-0.100	-0.072	36.034	0.005	0.005	0.000	0.000	0.000	0.000
265	A	482	THR	0	0.001	-0.002	35.328	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	483	GLY	0	0.036	-0.006	34.896	0.006	0.006	0.000	0.000	0.000	0.000
267	A	484	VAL	0	0.000	0.006	32.401	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	485	ASP	-1	-0.812	-0.895	35.605	0.056	0.056	0.000	0.000	0.000	0.000
269	A	486	VAL	0	0.060	0.029	34.213	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	487	ILE	0	0.025	0.005	37.128	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	488	GLY	0	-0.059	-0.036	40.473	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	489	GLY	0	-0.021	0.001	38.463	0.000	0.000	0.000	0.000	0.000	0.000
273	A	490	LYS	1	0.829	0.902	39.080	-0.060	-0.060	0.000	0.000	0.000	0.000
274	A	491	ILE	0	0.038	0.030	34.115	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	492	VAL	0	-0.059	-0.033	38.205	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	493	ASP	-1	-0.827	-0.901	39.388	0.091	0.091	0.000	0.000	0.000	0.000
277	A	494	ASP	-1	-0.739	-0.886	40.690	0.068	0.068	0.000	0.000	0.000	0.000
278	A	495	VAL	0	-0.026	0.000	37.459	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	496	TYR	0	0.042	0.020	39.971	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	497	ALA	0	-0.010	0.012	43.123	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	498	LEU	0	-0.085	-0.044	42.401	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	499	ASN	0	-0.078	-0.049	43.979	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	500	ILE	0	0.022	0.031	37.645	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	501	ILE	0	-0.016	-0.014	39.252	0.004	0.004	0.000	0.000	0.000	0.000
285	A	502	GLU	-1	-0.816	-0.908	32.802	0.069	0.069	0.000	0.000	0.000	0.000
286	A	503	PRO	0	0.057	0.029	36.436	0.002	0.002	0.000	0.000	0.000	0.000
287	A	504	ILE	0	0.049	0.015	34.701	0.002	0.002	0.000	0.000	0.000	0.000
288	A	505	ARG	1	0.902	0.969	34.078	-0.012	-0.012	0.000	0.000	0.000	0.000
289	A	506	VAL	0	0.014	0.011	32.263	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	507	LYS	1	0.804	0.885	29.135	-0.083	-0.083	0.000	0.000	0.000	0.000
291	A	508	SER	0	-0.009	-0.024	29.225	0.003	0.003	0.000	0.000	0.000	0.000
292	A	509	GLN	0	0.026	0.010	28.672	0.002	0.002	0.000	0.000	0.000	0.000
293	A	510	VAL	0	-0.019	0.004	26.095	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	511	LEU	0	-0.027	-0.016	24.753	0.005	0.005	0.000	0.000	0.000	0.000
295	A	512	LYS	1	0.795	0.908	23.757	0.007	0.007	0.000	0.000	0.000	0.000
296	A	513	SER	0	0.030	0.023	23.666	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	514	ALA	0	0.026	0.013	21.081	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	515	THR	0	-0.005	-0.023	19.419	0.013	0.013	0.000	0.000	0.000	0.000
299	A	516	GLU	-1	-0.933	-0.957	18.858	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	517	ALA	0	0.011	0.008	18.950	-0.022	-0.022	0.000	0.000	0.000	0.000
301	A	518	ALA	0	0.017	0.004	15.260	-0.031	-0.031	0.000	0.000	0.000	0.000
302	A	519	THR	0	-0.036	-0.049	14.143	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	520	ALA	0	-0.009	0.002	14.755	-0.037	-0.037	0.000	0.000	0.000	0.000
304	A	521	ILE	0	-0.028	-0.021	11.472	-0.073	-0.073	0.000	0.000	0.000	0.000
305	A	522	LEU	0	-0.009	-0.016	9.241	-0.085	-0.085	0.000	0.000	0.000	0.000
306	A	523	LYS	1	0.872	0.939	10.802	0.080	0.080	0.000	0.000	0.000	0.000
307	A	524	ILE	0	-0.054	-0.015	12.348	-0.038	-0.038	0.000	0.000	0.000	0.000
308	A	525	ASP	-1	-0.846	-0.900	9.343	-1.237	-1.237	0.000	0.000	0.000	0.000
309	A	526	ASP	-1	-0.794	-0.908	9.550	-1.805	-1.805	0.000	0.000	0.000	0.000
310	A	527	LEU	0	-0.065	-0.027	11.932	0.175	0.175	0.000	0.000	0.000	0.000
311	A	528	ILE	0	-0.006	-0.005	14.963	-0.036	-0.036	0.000	0.000	0.000	0.000
312	A	529	ALA	0	-0.025	-0.002	18.091	0.042	0.042	0.000	0.000	0.000	0.000
313	A	530	ALA	0	0.013	0.009	21.219	0.026	0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:GLY)