FMO DATABASE

FMODB ID: 17GYZ

Calculation Name: 3CXR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CXR

Chain ID: A

ChEMBL ID:

UniProt ID: A4VVQ2

Base Structure: X-ray

Registration Date: 2023-09-20

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	266
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3267916.467031
FMO2-HF: Nuclear repulsion	3167762.252523
FMO2-HF: Total energy	-100154.214508
FMO2-MP2: Total energy	-100443.040496

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:4:GLN)

Summations of interaction energy for fragment #1(A:4:GLN)

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.
-1.627	1.313	0.039	-1.484	-1.496	0.005

Interaction energy analysis for fragmet #1(A:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.001

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	6	SER	0	0.021	-0.022	3.272	-0.987	1.953	0.039	-1.484	-1.496	0.005
4	A	7	LEU	0	0.027	0.005	5.811	-0.189	-0.189	0.000	0.000	0.000	0.000
5	A	8	ASP	-1	-0.866	-0.908	8.485	-0.318	-0.318	0.000	0.000	0.000	0.000
6	A	9	GLN	0	-0.026	-0.018	5.890	0.453	0.453	0.000	0.000	0.000	0.000
7	A	10	PHE	0	-0.006	-0.015	10.630	0.059	0.059	0.000	0.000	0.000	0.000
8	A	11	SER	0	-0.047	-0.012	13.455	0.100	0.100	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.006	-0.003	15.321	-0.079	-0.079	0.000	0.000	0.000	0.000
10	A	13	LYS	1	0.960	0.979	16.162	0.229	0.229	0.000	0.000	0.000	0.000
11	A	14	GLY	0	-0.056	-0.025	17.644	-0.053	-0.053	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.857	0.940	14.928	0.571	0.571	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.002	0.013	21.097	0.032	0.032	0.000	0.000	0.000	0.000
14	A	17	ALA	0	-0.020	-0.014	24.357	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	18	LEU	0	0.025	0.029	26.036	0.017	0.017	0.000	0.000	0.000	0.000
16	A	19	VAL	0	-0.027	-0.018	28.415	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	20	THR	0	0.087	0.035	30.901	0.011	0.011	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.040	0.024	34.360	0.003	0.003	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.044	-0.007	33.118	0.006	0.006	0.000	0.000	0.000	0.000
20	A	23	SER	0	0.019	-0.012	35.104	0.004	0.004	0.000	0.000	0.000	0.000
21	A	24	TYR	0	-0.036	-0.045	37.426	0.009	0.009	0.000	0.000	0.000	0.000
22	A	25	GLY	0	-0.008	0.000	36.780	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	26	ILE	0	0.033	0.003	31.913	0.001	0.001	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.090	0.048	31.879	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	28	PHE	0	-0.020	0.011	31.465	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	29	ALA	0	0.023	0.015	30.676	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	30	ILE	0	-0.010	-0.006	26.353	0.000	0.000	0.000	0.000	0.000	0.000
28	A	31	ALA	0	0.052	0.026	26.791	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	32	SER	0	-0.025	-0.029	27.572	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.024	-0.017	24.079	0.005	0.005	0.000	0.000	0.000	0.000
31	A	34	TYR	0	-0.007	-0.037	23.040	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	35	ALA	0	0.038	0.032	22.890	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.802	0.902	23.597	0.013	0.013	0.000	0.000	0.000	0.000
34	A	37	ALA	0	-0.002	0.012	19.067	0.019	0.019	0.000	0.000	0.000	0.000
35	A	38	GLY	0	-0.024	-0.016	18.816	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.019	0.004	20.801	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	40	THR	0	-0.002	-0.002	22.870	0.032	0.032	0.000	0.000	0.000	0.000
38	A	41	ILE	0	-0.012	-0.006	26.112	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	42	VAL	0	0.026	0.013	28.721	0.010	0.010	0.000	0.000	0.000	0.000
40	A	43	PHE	0	-0.041	-0.018	31.232	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	44	ASN	0	0.048	0.009	33.989	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.847	-0.908	37.376	-0.052	-0.052	0.000	0.000	0.000	0.000
43	A	46	ILE	0	0.009	0.003	40.476	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	47	ASN	0	-0.022	-0.020	44.010	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	48	GLN	0	0.028	-0.005	43.442	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.837	-0.907	44.916	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	50	LEU	0	-0.072	-0.031	42.257	0.003	0.003	0.000	0.000	0.000	0.000
48	A	51	VAL	0	0.042	0.023	39.638	0.000	0.000	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.837	-0.913	40.513	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	53	ARG	1	0.864	0.941	41.401	0.029	0.029	0.000	0.000	0.000	0.000
51	A	54	GLY	0	0.039	0.016	38.209	0.002	0.002	0.000	0.000	0.000	0.000
52	A	55	MET	0	-0.036	0.003	37.042	0.000	0.000	0.000	0.000	0.000	0.000
53	A	56	ALA	0	-0.032	-0.009	37.681	0.002	0.002	0.000	0.000	0.000	0.000
54	A	57	ALA	0	-0.008	-0.001	37.179	0.005	0.005	0.000	0.000	0.000	0.000
55	A	58	TYR	0	-0.002	-0.042	31.553	0.002	0.002	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.982	1.001	33.714	0.025	0.025	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.051	-0.020	35.392	0.005	0.005	0.000	0.000	0.000	0.000
58	A	61	ALA	0	-0.010	0.007	31.611	0.008	0.008	0.000	0.000	0.000	0.000
59	A	62	GLY	0	-0.030	-0.019	30.949	0.003	0.003	0.000	0.000	0.000	0.000
60	A	63	ILE	0	-0.066	-0.031	28.760	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.028	-0.013	30.666	0.010	0.010	0.000	0.000	0.000	0.000
62	A	65	ALA	0	-0.015	0.003	31.495	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	66	HIS	0	0.005	-0.002	30.428	0.006	0.006	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.023	0.000	34.410	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	68	TYR	0	-0.055	-0.054	34.656	0.000	0.000	0.000	0.000	0.000	0.000
66	A	69	VAL	0	-0.003	0.000	39.076	0.001	0.001	0.000	0.000	0.000	0.000
67	A	70	CYS	0	-0.021	-0.016	39.742	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	71	ASP	-1	-0.848	-0.889	41.391	-0.061	-0.061	0.000	0.000	0.000	0.000
69	A	72	VAL	0	0.001	-0.020	37.665	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	73	THR	0	-0.049	-0.056	39.980	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.885	-0.930	42.645	-0.070	-0.070	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.791	-0.892	40.079	-0.101	-0.101	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.910	-0.949	40.920	-0.083	-0.083	0.000	0.000	0.000	0.000
74	A	77	GLY	0	0.007	0.009	42.345	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	78	ILE	0	-0.016	-0.023	36.442	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	79	GLN	0	-0.045	-0.022	35.745	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	80	ALA	0	-0.013	-0.007	37.909	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	81	MET	0	0.011	0.008	35.246	0.000	0.000	0.000	0.000	0.000	0.000
79	A	82	VAL	0	-0.002	-0.003	32.289	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.000	0.006	34.016	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	84	GLN	0	-0.060	-0.033	35.823	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.014	-0.004	31.051	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.869	-0.906	30.335	-0.183	-0.183	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.136	-0.060	31.984	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	88	GLU	-1	-0.859	-0.903	34.388	-0.089	-0.089	0.000	0.000	0.000	0.000
86	A	89	VAL	0	-0.059	-0.023	28.914	0.002	0.002	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.011	-0.009	27.866	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.046	-0.026	25.340	0.005	0.005	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.030	0.011	25.684	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	93	ASP	-1	-0.787	-0.865	21.138	-0.337	-0.337	0.000	0.000	0.000	0.000
91	A	94	ILE	0	-0.031	-0.022	20.356	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	95	LEU	0	0.008	0.023	24.109	0.019	0.019	0.000	0.000	0.000	0.000
93	A	96	VAL	0	-0.022	-0.009	26.277	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	97	ASN	0	-0.005	-0.019	28.645	0.015	0.015	0.000	0.000	0.000	0.000
95	A	98	ASN	0	-0.039	-0.053	31.945	0.008	0.008	0.000	0.000	0.000	0.000
96	A	99	ALA	0	-0.043	-0.001	33.575	0.008	0.008	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.058	0.024	37.183	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	101	ILE	0	-0.121	-0.054	39.626	0.006	0.006	0.000	0.000	0.000	0.000
99	A	102	ILE	0	0.004	-0.001	42.335	0.000	0.000	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.868	0.931	44.437	0.038	0.038	0.000	0.000	0.000	0.000
101	A	104	ARG	1	0.952	0.964	44.374	0.020	0.020	0.000	0.000	0.000	0.000
102	A	105	VAL	0	0.030	0.013	49.841	0.002	0.002	0.000	0.000	0.000	0.000
103	A	106	PRO	0	0.029	0.028	52.074	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	107	MET	0	0.024	0.000	51.189	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.012	-0.012	53.345	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.903	-0.950	56.484	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	110	MET	0	-0.099	-0.019	49.008	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	111	THR	0	0.028	-0.004	54.955	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	112	ALA	0	0.050	0.003	53.756	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	113	ALA	0	-0.003	-0.005	52.492	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	114	GLN	0	0.059	0.045	51.599	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	115	PHE	0	0.028	0.005	47.282	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	116	ARG	1	0.980	0.969	47.703	0.041	0.041	0.000	0.000	0.000	0.000
114	A	117	GLN	0	0.052	0.050	47.106	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	118	VAL	0	-0.016	-0.014	44.003	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	119	ILE	0	-0.014	-0.007	43.148	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.867	-0.919	42.272	-0.069	-0.069	0.000	0.000	0.000	0.000
118	A	121	ILE	0	0.008	-0.004	41.200	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.781	-0.889	39.021	-0.063	-0.063	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.075	-0.030	37.211	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	124	ASN	0	-0.048	-0.045	37.854	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.060	0.036	38.907	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	126	PRO	0	-0.012	0.004	33.758	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	127	PHE	0	-0.019	0.015	33.931	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	128	ILE	0	0.016	0.023	35.244	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	129	VAL	0	0.009	-0.003	32.648	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	130	SER	0	-0.019	-0.038	30.714	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.810	0.891	31.230	0.093	0.093	0.000	0.000	0.000	0.000
129	A	132	ALA	0	-0.014	0.002	33.333	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	133	VAL	0	-0.002	-0.009	28.630	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	134	ILE	0	0.008	0.014	27.526	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	135	PRO	0	0.010	0.004	27.659	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	136	SER	0	-0.040	-0.070	28.089	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	137	MET	0	0.002	0.029	23.967	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	138	ILE	0	-0.004	0.001	23.416	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	139	LYS	1	0.829	0.910	24.012	0.179	0.179	0.000	0.000	0.000	0.000
137	A	140	LYS	1	0.820	0.903	20.511	0.323	0.323	0.000	0.000	0.000	0.000
138	A	141	GLY	0	0.005	0.012	19.949	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	142	HIS	0	-0.074	-0.036	15.712	-0.063	-0.063	0.000	0.000	0.000	0.000
140	A	143	GLY	0	0.027	0.020	19.535	0.030	0.030	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.776	0.916	16.062	0.462	0.462	0.000	0.000	0.000	0.000
142	A	145	ILE	0	0.028	0.005	22.139	0.023	0.023	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.003	-0.011	22.520	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	ASN	0	0.032	-0.001	26.233	0.014	0.014	0.000	0.000	0.000	0.000
145	A	148	ILE	0	0.016	0.013	29.227	0.003	0.003	0.000	0.000	0.000	0.000
146	A	149	CYS	0	-0.041	-0.015	30.816	0.004	0.004	0.000	0.000	0.000	0.000
147	A	150	SER	0	0.027	-0.014	33.141	0.008	0.008	0.000	0.000	0.000	0.000
148	A	151	MET	0	0.040	0.035	34.779	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	MET	0	-0.032	-0.012	36.336	0.002	0.002	0.000	0.000	0.000	0.000
150	A	153	SER	0	-0.008	-0.007	34.452	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.856	-0.886	33.281	-0.064	-0.064	0.000	0.000	0.000	0.000
152	A	155	LEU	0	-0.016	0.004	37.154	0.003	0.003	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.023	0.008	40.493	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	157	ARG	1	0.859	0.882	43.870	0.018	0.018	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.767	-0.848	46.469	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	159	THR	0	-0.081	-0.048	49.002	0.000	0.000	0.000	0.000	0.000	0.000
157	A	160	VAL	0	0.007	0.009	44.426	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	161	SER	0	0.038	0.023	45.293	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.032	0.017	45.535	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	163	TYR	0	0.021	0.006	38.270	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.019	0.000	41.076	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	165	ALA	0	-0.015	0.001	40.667	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.027	0.015	40.592	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	167	LYS	1	0.918	0.955	35.931	0.061	0.061	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.006	0.023	35.887	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	169	GLY	0	-0.013	-0.011	36.446	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	170	LEU	0	0.023	0.021	32.956	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.866	0.933	31.907	0.055	0.055	0.000	0.000	0.000	0.000
169	A	172	MET	0	-0.020	-0.021	31.457	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.028	0.020	32.616	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	174	THR	0	-0.017	-0.022	27.208	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	175	LYS	1	0.859	0.930	27.296	0.107	0.107	0.000	0.000	0.000	0.000
173	A	176	ASN	0	-0.049	-0.015	28.633	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	177	ILE	0	0.070	0.035	26.975	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	178	ALA	0	-0.018	0.003	24.580	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	179	SER	0	-0.075	-0.056	24.937	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	180	GLU	-1	-0.897	-0.919	27.274	-0.146	-0.146	0.000	0.000	0.000	0.000
178	A	181	TYR	0	-0.041	-0.053	25.992	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	182	GLY	0	0.014	0.018	22.294	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.937	-0.970	21.074	-0.268	-0.268	0.000	0.000	0.000	0.000
181	A	184	ALA	0	-0.091	-0.037	21.640	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	185	ASN	0	-0.053	-0.036	16.206	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	186	ILE	0	0.019	0.022	19.766	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	187	GLN	0	0.030	0.023	17.326	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	188	CYS	0	-0.053	-0.004	21.067	0.019	0.019	0.000	0.000	0.000	0.000
186	A	189	ASN	0	0.016	-0.018	20.432	0.022	0.022	0.000	0.000	0.000	0.000
187	A	190	GLY	0	0.043	0.008	24.651	0.007	0.007	0.000	0.000	0.000	0.000
188	A	191	ILE	0	0.015	0.022	25.386	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	192	GLY	0	0.013	-0.004	27.882	0.004	0.004	0.000	0.000	0.000	0.000
190	A	193	PRO	0	-0.021	-0.009	30.881	0.008	0.008	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.047	0.014	32.138	0.001	0.001	0.000	0.000	0.000	0.000
192	A	195	TYR	0	-0.038	-0.019	34.276	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	196	ILE	0	0.004	0.011	32.058	0.005	0.005	0.000	0.000	0.000	0.000
194	A	197	ALA	0	-0.015	-0.008	36.451	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	198	THR	0	0.014	0.015	38.005	0.001	0.001	0.000	0.000	0.000	0.000
196	A	199	PRO	0	0.024	-0.016	39.919	0.003	0.003	0.000	0.000	0.000	0.000
197	A	200	GLN	0	0.011	0.002	43.041	0.002	0.002	0.000	0.000	0.000	0.000
198	A	201	THR	0	0.000	0.008	42.237	0.002	0.002	0.000	0.000	0.000	0.000
199	A	202	ALA	0	0.004	0.010	44.522	0.003	0.003	0.000	0.000	0.000	0.000
200	A	203	PRO	0	0.066	0.028	45.513	0.003	0.003	0.000	0.000	0.000	0.000
201	A	204	LEU	0	-0.061	-0.030	46.028	0.001	0.001	0.000	0.000	0.000	0.000
202	A	205	ARG	1	0.900	0.942	40.969	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	206	GLU	-1	-0.898	-0.921	46.195	0.014	0.014	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.003	-0.005	46.690	0.000	0.000	0.000	0.000	0.000	0.000
205	A	208	GLN	0	-0.007	-0.016	50.182	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.825	0.914	52.111	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	210	ASP	-1	-0.902	-0.967	54.828	0.016	0.016	0.000	0.000	0.000	0.000
208	A	211	GLY	0	0.034	0.033	56.964	0.001	0.001	0.000	0.000	0.000	0.000
209	A	212	SER	0	-0.090	-0.036	52.159	0.003	0.003	0.000	0.000	0.000	0.000
210	A	213	ARG	1	0.868	0.913	43.222	-0.029	-0.029	0.000	0.000	0.000	0.000
211	A	214	HIS	0	0.096	0.061	48.449	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	215	PRO	0	0.056	0.018	48.714	0.001	0.001	0.000	0.000	0.000	0.000
213	A	216	PHE	0	-0.005	-0.009	43.976	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	217	ASP	-1	-0.734	-0.841	43.518	0.024	0.024	0.000	0.000	0.000	0.000
215	A	218	GLN	0	-0.012	-0.020	44.012	0.001	0.001	0.000	0.000	0.000	0.000
216	A	219	PHE	0	-0.003	-0.004	44.844	0.001	0.001	0.000	0.000	0.000	0.000
217	A	220	ILE	0	-0.021	-0.007	39.715	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	221	ILE	0	-0.004	0.009	39.926	0.001	0.001	0.000	0.000	0.000	0.000
219	A	222	ALA	0	-0.016	-0.001	39.951	0.003	0.003	0.000	0.000	0.000	0.000
220	A	223	LYS	1	0.893	0.940	39.855	0.001	0.001	0.000	0.000	0.000	0.000
221	A	224	THR	0	-0.008	-0.006	34.824	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	225	PRO	0	-0.009	0.021	33.168	0.005	0.005	0.000	0.000	0.000	0.000
223	A	226	ALA	0	-0.018	-0.013	31.849	0.006	0.006	0.000	0.000	0.000	0.000
224	A	227	ALA	0	-0.057	-0.021	33.674	0.005	0.005	0.000	0.000	0.000	0.000
225	A	228	ARG	1	0.748	0.839	30.174	-0.039	-0.039	0.000	0.000	0.000	0.000
226	A	229	TRP	0	-0.013	-0.026	36.414	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	230	GLY	0	0.032	0.018	33.312	0.006	0.006	0.000	0.000	0.000	0.000
228	A	231	GLU	-1	-0.889	-0.964	32.327	0.018	0.018	0.000	0.000	0.000	0.000
229	A	232	ALA	0	0.024	-0.001	31.572	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	233	GLU	-1	-0.843	-0.946	28.727	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	234	ASP	-1	-0.807	-0.859	27.093	0.029	0.029	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.038	-0.029	26.640	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	236	MET	0	-0.037	0.011	24.794	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	237	GLY	0	0.032	0.019	21.204	-0.018	-0.018	0.000	0.000	0.000	0.000
235	A	238	PRO	0	-0.006	-0.014	20.637	-0.031	-0.031	0.000	0.000	0.000	0.000
236	A	239	ALA	0	0.057	0.021	21.771	-0.030	-0.030	0.000	0.000	0.000	0.000
237	A	240	VAL	0	0.014	0.020	18.216	-0.028	-0.028	0.000	0.000	0.000	0.000
238	A	241	PHE	0	-0.008	-0.005	14.957	-0.043	-0.043	0.000	0.000	0.000	0.000
239	A	242	LEU	0	-0.023	-0.001	17.370	-0.067	-0.067	0.000	0.000	0.000	0.000
240	A	243	ALA	0	0.014	0.025	19.690	-0.021	-0.021	0.000	0.000	0.000	0.000
241	A	244	SER	0	-0.039	-0.018	15.141	-0.047	-0.047	0.000	0.000	0.000	0.000
242	A	245	ASP	-1	-0.748	-0.875	11.231	-0.809	-0.809	0.000	0.000	0.000	0.000
243	A	246	ALA	0	-0.049	-0.013	11.245	-0.107	-0.107	0.000	0.000	0.000	0.000
244	A	247	SER	0	-0.048	-0.036	12.304	0.056	0.056	0.000	0.000	0.000	0.000
245	A	248	ASN	0	0.012	-0.017	12.174	0.161	0.161	0.000	0.000	0.000	0.000
246	A	249	PHE	0	-0.024	-0.004	13.499	0.043	0.043	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.068	-0.020	15.392	0.068	0.068	0.000	0.000	0.000	0.000
248	A	251	ASN	0	0.072	0.029	18.226	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	252	GLY	0	0.059	0.043	21.296	0.017	0.017	0.000	0.000	0.000	0.000
250	A	253	HIS	0	-0.036	-0.018	22.371	0.022	0.022	0.000	0.000	0.000	0.000
251	A	254	ILE	0	-0.043	-0.015	24.674	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	255	LEU	0	0.004	0.011	21.853	0.011	0.011	0.000	0.000	0.000	0.000
253	A	256	TYR	0	-0.052	-0.066	25.609	0.003	0.003	0.000	0.000	0.000	0.000
254	A	257	VAL	0	-0.023	-0.008	25.886	0.005	0.005	0.000	0.000	0.000	0.000
255	A	258	ASP	-1	-0.754	-0.894	28.502	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	259	GLY	0	-0.001	0.000	29.998	0.005	0.005	0.000	0.000	0.000	0.000
257	A	260	GLY	0	0.032	-0.002	31.064	0.009	0.009	0.000	0.000	0.000	0.000
258	A	261	ILE	0	-0.056	-0.029	31.914	0.000	0.000	0.000	0.000	0.000	0.000
259	A	262	LEU	0	-0.025	-0.020	32.347	0.001	0.001	0.000	0.000	0.000	0.000
260	A	263	ALA	0	-0.034	-0.003	31.354	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	264	TYR	0	-0.052	-0.018	33.502	0.006	0.006	0.000	0.000	0.000	0.000
262	A	265	ILE	0	-0.007	0.000	36.630	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	266	GLY	0	0.009	0.004	39.803	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	267	LYS	1	0.908	0.961	40.967	-0.041	-0.041	0.000	0.000	0.000	0.000
265	A	268	GLN	0	-0.008	-0.003	42.927	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	269	PRO	0	0.001	0.006	46.384	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLN)