FMO DATABASE

FMODB ID: K97L3

Calculation Name: 4JDM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JDM

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-21

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	263
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2247952.212509
FMO2-HF: Nuclear repulsion	2150486.259964
FMO2-HF: Total energy	-97465.952545
FMO2-MP2: Total energy	-97748.708679

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:2:GLY)

Summations of interaction energy for fragment #1(A:2: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.
-9.787	-6.576	0.377	-2.155	-1.431	-0.01

Interaction energy analysis for fragmet #1(A:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.004

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	4	SER	0	-0.013	-0.014	3.843	-1.412	-0.366	-0.014	-0.705	-0.326	0.003
4	A	5	GLY	0	0.017	0.016	6.891	0.444	0.444	0.000	0.000	0.000	0.000
5	A	6	PHE	0	0.006	-0.004	10.083	-0.057	-0.057	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.008	-0.007	10.121	0.188	0.188	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.008	0.001	12.209	-0.101	-0.101	0.000	0.000	0.000	0.000
8	A	9	TYR	0	-0.009	0.004	12.736	0.112	0.112	0.000	0.000	0.000	0.000
9	A	10	ASN	0	-0.009	-0.017	14.710	-0.060	-0.060	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.033	0.009	18.257	0.000	0.000	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.947	-0.966	16.681	0.107	0.107	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.046	-0.016	15.978	0.030	0.030	0.000	0.000	0.000	0.000
13	A	14	CYS	0	-0.002	0.009	12.413	-0.058	-0.058	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.009	-0.005	10.981	0.052	0.052	0.000	0.000	0.000	0.000
15	A	16	PHE	0	-0.014	-0.017	5.624	0.275	0.275	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.018	-0.022	6.036	0.018	0.018	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.862	-0.908	2.926	-10.651	-8.486	0.391	-1.450	-1.105	-0.013
18	A	19	ASN	0	-0.035	-0.031	5.510	0.777	0.777	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.005	-0.008	9.299	0.022	0.022	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.913	0.955	12.465	0.456	0.456	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.001	-0.001	15.993	0.022	0.022	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.018	-0.015	18.857	0.007	0.007	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.024	-0.009	22.645	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	25	MET	0	-0.037	0.023	16.807	0.007	0.007	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.036	0.006	20.869	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.908	-0.953	17.182	-0.443	-0.443	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.013	0.003	12.673	0.033	0.033	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.030	0.033	14.044	0.067	0.067	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.794	0.872	14.391	0.433	0.433	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.792	-0.909	16.808	-0.264	-0.264	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.070	-0.038	18.395	0.040	0.040	0.000	0.000	0.000	0.000
32	A	33	GLN	0	0.032	0.026	18.357	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.016	0.011	18.261	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.002	-0.009	15.946	0.002	0.002	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.025	0.017	20.269	0.021	0.021	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.004	-0.005	23.942	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.006	-0.011	25.782	0.013	0.013	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.982	0.992	28.891	0.087	0.087	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.018	0.000	29.515	0.007	0.007	0.000	0.000	0.000	0.000
40	A	41	THR	0	0.015	0.009	24.807	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.021	0.000	22.132	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.009	0.015	23.514	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.029	0.019	20.245	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.015	-0.006	21.831	0.020	0.020	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.894	0.951	22.152	0.224	0.224	0.000	0.000	0.000	0.000
46	A	47	MET	0	-0.009	0.003	24.174	0.011	0.011	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.042	-0.034	26.310	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.037	0.015	29.503	0.004	0.004	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.014	0.003	32.773	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.902	-0.945	36.227	-0.069	-0.069	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.091	-0.037	35.965	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	ILE	0	0.035	0.001	32.745	0.004	0.004	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.061	-0.041	31.752	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.045	0.012	25.939	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.025	0.009	26.829	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.032	0.010	21.424	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.033	-0.001	20.139	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.017	-0.001	16.713	0.012	0.012	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.002	-0.006	15.848	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.009	0.013	16.067	0.005	0.005	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.017	0.007	11.908	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.011	-0.015	13.393	0.017	0.017	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.033	-0.025	15.817	0.003	0.003	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.009	0.034	16.695	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.027	-0.019	18.687	0.008	0.008	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.017	0.003	21.541	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.068	-0.033	23.959	0.015	0.015	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.049	0.007	27.681	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.011	-0.007	30.817	0.007	0.007	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.007	0.007	34.529	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.796	-0.916	37.020	-0.062	-0.062	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.019	-0.006	38.603	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.870	-0.940	41.914	-0.051	-0.051	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.925	0.973	37.275	0.072	0.072	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.065	0.043	41.283	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	TYR	0	-0.021	-0.016	43.081	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.011	-0.001	45.953	0.003	0.003	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.014	0.002	42.562	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.076	-0.030	45.579	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.019	-0.013	48.374	0.002	0.002	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.894	-0.934	48.605	-0.045	-0.045	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.848	0.925	49.198	0.047	0.047	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.001	-0.013	51.309	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.004	0.017	53.849	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.070	-0.040	55.241	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.050	0.021	57.720	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.020	-0.002	54.434	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.003	-0.007	57.356	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.871	-0.945	59.968	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.033	0.029	60.772	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.025	-0.022	56.960	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.012	-0.005	60.584	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.858	-0.925	63.599	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.079	-0.041	61.885	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.022	-0.012	61.496	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.013	0.017	64.585	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.864	-0.927	67.645	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.132	-0.068	65.883	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	THR	0	-0.040	-0.039	66.982	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.011	0.015	69.525	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.040	-0.025	71.350	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.790	-0.864	70.502	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.023	-0.016	72.561	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.011	-0.007	75.232	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.866	-0.928	74.125	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.793	0.863	72.283	0.009	0.009	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.056	-0.029	77.773	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.091	-0.051	80.195	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.017	-0.010	79.412	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.827	-0.901	80.434	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.023	0.004	82.409	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.076	-0.070	83.216	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.037	0.003	81.094	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.052	0.033	85.192	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.071	-0.040	84.539	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.002	0.001	85.050	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.952	0.997	88.829	0.007	0.007	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.069	-0.052	92.583	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	PHE	0	0.039	-0.007	94.497	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	ASN	0	-0.020	-0.005	97.330	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	ASN	0	0.008	-0.006	100.266	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.011	0.001	101.209	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.031	0.020	105.814	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.012	-0.013	108.789	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	THR	0	0.020	0.001	111.880	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	ASN	0	0.003	0.012	114.354	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.852	0.935	116.597	0.002	0.002	0.000	0.000	0.000	0.000
128	A	129	ILE	0	0.000	-0.006	115.869	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.005	0.013	120.554	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	CYS	0	-0.033	-0.017	120.730	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.039	-0.039	123.054	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.049	0.035	122.917	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.005	0.007	123.992	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	PHE	0	0.018	0.034	118.099	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	THR	0	0.005	-0.014	124.053	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	PRO	0	0.074	0.012	124.385	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.020	0.002	124.130	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	ASN	0	-0.008	0.000	121.790	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.028	0.025	119.617	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.867	-0.930	117.198	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.051	-0.007	116.906	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.001	-0.004	112.134	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.016	-0.025	116.180	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.023	0.001	118.891	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	GLY	0	-0.031	-0.024	119.021	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	THR	0	0.027	0.007	119.127	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.867	-0.917	112.012	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.011	-0.006	113.810	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	GLY	0	-0.008	-0.001	110.944	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.841	0.918	106.369	0.002	0.002	0.000	0.000	0.000	0.000
151	A	152	PHE	0	0.007	-0.005	104.618	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	THR	0	0.024	0.018	98.806	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.029	0.004	98.490	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	THR	0	0.023	-0.003	92.507	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	PRO	0	-0.052	-0.001	93.681	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.900	0.938	88.886	0.005	0.005	0.000	0.000	0.000	0.000
157	A	158	SER	0	0.040	0.022	88.625	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.019	-0.013	88.040	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.016	-0.012	90.708	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.021	-0.020	93.319	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	MET	0	0.007	-0.004	95.134	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	PHE	0	-0.003	0.000	96.779	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.022	-0.002	100.750	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.009	-0.008	103.194	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.067	-0.052	105.846	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.007	0.009	108.460	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.802	-0.858	111.077	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	169	ILE	0	0.009	-0.020	113.131	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.009	0.019	116.248	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.022	0.005	119.161	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.011	0.010	122.110	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.832	0.906	125.840	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	MET	0	-0.015	-0.011	128.683	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.842	-0.886	131.779	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.065	0.024	130.416	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.026	0.020	126.885	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.039	-0.022	121.334	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.010	0.011	119.792	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.007	-0.005	115.593	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.036	0.010	115.208	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.012	0.000	107.289	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.019	0.004	110.146	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.852	0.906	102.233	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.897	-0.965	104.731	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	186	GLY	0	-0.008	-0.004	104.906	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.829	-0.869	106.665	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.024	-0.030	108.839	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.879	0.937	111.927	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	PRO	0	-0.022	-0.007	111.753	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	CYS	0	-0.014	-0.014	108.389	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	ALA	0	-0.039	-0.016	110.278	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	ILE	0	0.020	0.012	112.250	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.047	-0.024	115.330	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	TYR	0	0.026	-0.002	117.342	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.015	0.008	120.087	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	TYR	0	-0.086	-0.074	122.229	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.033	0.010	125.047	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	SER	0	0.064	0.033	127.471	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	GLY	0	-0.012	-0.003	129.829	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.060	-0.022	127.873	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	PRO	0	-0.003	-0.011	123.614	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.035	-0.019	122.939	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.036	-0.005	115.169	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	CYS	0	-0.051	0.000	118.807	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	SER	0	0.029	-0.030	114.171	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.036	0.001	110.979	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.884	0.954	107.098	0.004	0.004	0.000	0.000	0.000	0.000
208	A	209	THR	0	0.015	-0.002	107.389	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.005	0.008	103.518	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	ILE	0	-0.021	0.002	102.158	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	THR	0	0.041	0.005	98.795	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	ASN	0	-0.055	-0.021	96.231	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	THR	0	0.025	-0.009	96.661	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	GLY	0	-0.014	-0.005	92.816	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.002	0.004	87.727	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	THR	0	0.014	0.015	91.481	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	PRO	0	-0.024	-0.020	93.215	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.042	-0.008	96.331	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	THR	0	0.003	-0.013	99.732	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	TYR	0	0.015	0.007	100.999	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.017	-0.009	106.306	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	LEU	0	0.009	0.008	109.643	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.854	0.936	112.545	0.002	0.002	0.000	0.000	0.000	0.000
224	A	225	VAL	0	0.019	-0.003	116.153	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.052	0.014	119.036	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.018	0.015	122.694	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.009	-0.014	124.914	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.946	-0.975	126.594	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.046	-0.021	129.032	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.014	0.013	129.678	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.002	-0.004	127.431	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.019	-0.002	122.956	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	TRP	0	0.003	0.019	123.729	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	VAL	0	0.024	0.007	117.319	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ASN	0	-0.053	-0.026	115.675	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.002	0.002	120.056	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.015	0.002	123.671	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	SER	0	0.010	0.006	127.181	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.020	-0.029	129.365	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.018	0.007	126.475	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	ASN	0	-0.007	-0.009	125.832	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.813	-0.893	122.362	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	244	ILE	0	0.028	0.022	121.651	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.049	-0.032	123.136	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	GLY	0	-0.017	-0.002	124.712	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	ILE	0	-0.017	-0.002	118.688	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	THR	0	0.012	0.007	115.797	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	ASN	0	-0.002	0.005	117.214	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	THR	0	-0.013	-0.033	111.012	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	SER	0	0.023	0.013	113.725	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	ASN	0	-0.032	-0.023	108.774	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	VAL	0	0.037	0.034	106.981	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.034	-0.002	104.154	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	PHE	0	0.019	-0.004	101.016	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	LEU	0	0.008	0.003	97.986	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.713	-0.798	93.517	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	258	VAL	0	-0.049	-0.033	96.528	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	ILE	0	0.025	0.001	91.885	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	PRO	0	-0.030	0.003	95.186	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	GLN	0	0.019	0.003	93.107	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	THR	0	-0.013	-0.014	96.851	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	ASN	0	-0.007	0.006	99.059	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.011	0.010	102.121	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY)