FMO DATABASE

FMODB ID: MV61Z

Calculation Name: 4JDM-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JDM

Chain ID: C

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	OptH
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	269
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2306654.498354
FMO2-HF: Nuclear repulsion	2207048.392462
FMO2-HF: Total energy	-99606.105892
FMO2-MP2: Total energy	-99894.419229

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(C:-4:GLY)

Summations of interaction energy for fragment #1(C:-4: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.
1.487	2.122	-0.007	-0.326	-0.303	0.002

Interaction energy analysis for fragmet #1(C:-4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.015

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	C	-2	LEU	0	0.009	-0.005	3.856	1.218	1.853	-0.007	-0.326	-0.303	0.002
4	C	-1	GLY	0	0.020	0.011	6.168	0.679	0.679	0.000	0.000	0.000	0.000
5	C	0	SER	0	-0.042	-0.017	9.235	-0.127	-0.127	0.000	0.000	0.000	0.000
6	C	1	MET	0	-0.036	-0.023	12.674	0.024	0.024	0.000	0.000	0.000	0.000
7	C	2	GLY	0	0.057	0.024	14.685	0.014	0.014	0.000	0.000	0.000	0.000
8	C	3	ASN	0	-0.063	-0.032	10.515	-0.027	-0.027	0.000	0.000	0.000	0.000
9	C	4	SER	0	-0.041	-0.028	13.774	0.055	0.055	0.000	0.000	0.000	0.000
10	C	5	GLY	0	-0.031	-0.001	15.922	-0.018	-0.018	0.000	0.000	0.000	0.000
11	C	6	PHE	0	-0.010	-0.006	16.376	0.047	0.047	0.000	0.000	0.000	0.000
12	C	7	TYR	0	-0.025	-0.014	12.631	-0.080	-0.080	0.000	0.000	0.000	0.000
13	C	8	LEU	0	0.025	0.007	13.550	0.069	0.069	0.000	0.000	0.000	0.000
14	C	9	TYR	0	-0.007	0.008	13.859	-0.048	-0.048	0.000	0.000	0.000	0.000
15	C	10	ASN	0	0.012	0.005	15.389	0.045	0.045	0.000	0.000	0.000	0.000
16	C	11	THR	0	-0.012	-0.028	17.208	-0.015	-0.015	0.000	0.000	0.000	0.000
17	C	12	GLU	-1	-0.969	-0.969	19.412	-0.178	-0.178	0.000	0.000	0.000	0.000
18	C	13	ASN	0	-0.027	-0.011	18.291	-0.055	-0.055	0.000	0.000	0.000	0.000
19	C	14	CYS	0	0.016	0.013	17.948	0.030	0.030	0.000	0.000	0.000	0.000
20	C	15	VAL	0	0.020	0.015	18.053	-0.045	-0.045	0.000	0.000	0.000	0.000
21	C	16	PHE	0	-0.033	-0.015	12.934	0.015	0.015	0.000	0.000	0.000	0.000
22	C	17	ALA	0	0.035	-0.013	17.635	-0.027	-0.027	0.000	0.000	0.000	0.000
23	C	18	ASP	-1	-0.798	-0.861	17.212	-0.236	-0.236	0.000	0.000	0.000	0.000
24	C	19	ASN	0	-0.022	-0.015	19.139	0.025	0.025	0.000	0.000	0.000	0.000
25	C	20	ILE	0	0.008	-0.007	22.814	-0.017	-0.017	0.000	0.000	0.000	0.000
26	C	21	LYS	1	0.956	0.975	25.451	0.123	0.123	0.000	0.000	0.000	0.000
27	C	22	VAL	0	-0.018	-0.019	28.728	-0.006	-0.006	0.000	0.000	0.000	0.000
28	C	23	GLY	0	-0.020	-0.021	30.907	0.007	0.007	0.000	0.000	0.000	0.000
29	C	24	GLN	0	-0.004	-0.009	34.559	0.000	0.000	0.000	0.000	0.000	0.000
30	C	25	MET	0	-0.059	0.014	30.006	0.003	0.003	0.000	0.000	0.000	0.000
31	C	26	THR	0	0.019	-0.006	33.433	-0.005	-0.005	0.000	0.000	0.000	0.000
32	C	27	GLU	-1	-0.989	-0.981	31.091	-0.066	-0.066	0.000	0.000	0.000	0.000
33	C	28	PRO	0	-0.038	-0.031	26.730	0.000	0.000	0.000	0.000	0.000	0.000
34	C	29	LEU	0	0.021	0.024	27.115	0.009	0.009	0.000	0.000	0.000	0.000
35	C	30	LYS	1	0.961	0.967	28.536	0.059	0.059	0.000	0.000	0.000	0.000
36	C	31	ASP	-1	-0.835	-0.913	31.044	-0.031	-0.031	0.000	0.000	0.000	0.000
37	C	32	GLN	0	-0.034	-0.038	32.182	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	33	GLN	0	-0.003	0.011	32.353	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	34	ILE	0	-0.007	-0.001	31.388	-0.005	-0.005	0.000	0.000	0.000	0.000
40	C	35	ILE	0	-0.019	-0.019	28.433	0.002	0.002	0.000	0.000	0.000	0.000
41	C	36	LEU	0	0.012	0.015	32.648	0.000	0.000	0.000	0.000	0.000	0.000
42	C	37	GLY	0	-0.004	0.000	36.165	-0.001	-0.001	0.000	0.000	0.000	0.000
43	C	38	THR	0	0.012	0.002	37.436	0.005	0.005	0.000	0.000	0.000	0.000
44	C	39	LYS	1	1.004	0.993	40.096	0.052	0.052	0.000	0.000	0.000	0.000
45	C	40	SER	0	-0.056	-0.010	41.332	-0.002	-0.002	0.000	0.000	0.000	0.000
46	C	41	THR	0	0.016	-0.008	36.515	-0.004	-0.004	0.000	0.000	0.000	0.000
47	C	42	PRO	0	0.047	0.012	34.075	0.004	0.004	0.000	0.000	0.000	0.000
48	C	43	VAL	0	0.017	0.021	36.370	-0.002	-0.002	0.000	0.000	0.000	0.000
49	C	44	ALA	0	0.026	0.010	33.442	-0.001	-0.001	0.000	0.000	0.000	0.000
50	C	45	ALA	0	0.002	0.019	35.131	0.005	0.005	0.000	0.000	0.000	0.000
51	C	46	LYS	1	1.004	0.999	35.860	0.027	0.027	0.000	0.000	0.000	0.000
52	C	47	MET	0	-0.021	0.006	36.453	0.001	0.001	0.000	0.000	0.000	0.000
53	C	48	THR	0	-0.015	-0.029	38.870	0.002	0.002	0.000	0.000	0.000	0.000
54	C	49	ALA	0	0.004	0.010	41.915	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	50	SER	0	-0.001	0.012	44.880	0.001	0.001	0.000	0.000	0.000	0.000
56	C	51	ASP	-1	-0.897	-0.941	48.377	-0.014	-0.014	0.000	0.000	0.000	0.000
57	C	52	GLY	0	-0.016	0.003	47.727	0.002	0.002	0.000	0.000	0.000	0.000
58	C	53	ILE	0	0.033	0.006	43.526	0.000	0.000	0.000	0.000	0.000	0.000
59	C	54	SER	0	-0.079	-0.041	41.903	0.001	0.001	0.000	0.000	0.000	0.000
60	C	55	LEU	0	0.032	0.013	39.027	-0.002	-0.002	0.000	0.000	0.000	0.000
61	C	56	THR	0	-0.040	-0.041	35.776	0.002	0.002	0.000	0.000	0.000	0.000
62	C	57	VAL	0	0.014	0.039	32.955	-0.002	-0.002	0.000	0.000	0.000	0.000
63	C	58	SER	0	-0.036	-0.005	29.592	0.004	0.004	0.000	0.000	0.000	0.000
64	C	59	ASN	0	-0.003	-0.020	28.838	-0.008	-0.008	0.000	0.000	0.000	0.000
65	C	60	ASN	0	-0.002	0.002	26.429	-0.009	-0.009	0.000	0.000	0.000	0.000
66	C	61	SER	0	-0.033	-0.003	24.679	0.005	0.005	0.000	0.000	0.000	0.000
67	C	62	SER	0	0.053	0.017	20.270	-0.011	-0.011	0.000	0.000	0.000	0.000
68	C	63	THR	0	-0.049	-0.028	20.674	-0.009	-0.009	0.000	0.000	0.000	0.000
69	C	64	ASN	0	-0.016	-0.013	22.976	0.003	0.003	0.000	0.000	0.000	0.000
70	C	65	ALA	0	0.052	0.042	26.397	0.006	0.006	0.000	0.000	0.000	0.000
71	C	66	SER	0	-0.026	-0.026	27.995	-0.008	-0.008	0.000	0.000	0.000	0.000
72	C	67	ILE	0	0.024	0.008	31.353	0.001	0.001	0.000	0.000	0.000	0.000
73	C	68	THR	0	-0.013	-0.001	34.687	-0.002	-0.002	0.000	0.000	0.000	0.000
74	C	69	ILE	0	0.020	-0.005	37.576	0.001	0.001	0.000	0.000	0.000	0.000
75	C	70	GLY	0	0.005	0.006	41.031	0.001	0.001	0.000	0.000	0.000	0.000
76	C	71	LEU	0	0.025	0.003	44.439	-0.001	-0.001	0.000	0.000	0.000	0.000
77	C	72	ASH	0	-0.019	-0.025	47.735	0.002	0.002	0.000	0.000	0.000	0.000
78	C	73	ALA	0	0.017	0.002	49.421	0.001	0.001	0.000	0.000	0.000	0.000
79	C	74	GLU	-1	-0.888	-0.938	52.461	-0.003	-0.003	0.000	0.000	0.000	0.000
80	C	75	LYS	1	0.971	0.968	51.379	0.006	0.006	0.000	0.000	0.000	0.000
81	C	76	ALA	0	0.024	0.016	52.628	-0.001	-0.001	0.000	0.000	0.000	0.000
82	C	77	TYR	0	-0.002	-0.015	54.470	-0.001	-0.001	0.000	0.000	0.000	0.000
83	C	78	GLN	0	0.008	0.014	57.460	0.001	0.001	0.000	0.000	0.000	0.000
84	C	79	LEU	0	0.029	0.006	55.834	0.000	0.000	0.000	0.000	0.000	0.000
85	C	80	ILE	0	-0.050	-0.014	56.887	0.000	0.000	0.000	0.000	0.000	0.000
86	C	81	LEU	0	-0.026	-0.016	60.033	0.000	0.000	0.000	0.000	0.000	0.000
87	C	82	GLU	-1	-0.926	-0.945	61.085	-0.009	-0.009	0.000	0.000	0.000	0.000
88	C	83	LYS	1	0.862	0.942	59.378	0.013	0.013	0.000	0.000	0.000	0.000
89	C	84	LEU	0	0.003	-0.015	62.678	0.000	0.000	0.000	0.000	0.000	0.000
90	C	85	GLY	0	0.057	0.022	65.536	0.000	0.000	0.000	0.000	0.000	0.000
91	C	86	ASN	0	-0.019	-0.015	67.076	0.001	0.001	0.000	0.000	0.000	0.000
92	C	87	GLN	0	0.032	0.016	67.430	0.001	0.001	0.000	0.000	0.000	0.000
93	C	88	ILE	0	-0.041	-0.016	65.899	0.000	0.000	0.000	0.000	0.000	0.000
94	C	89	LEU	0	-0.027	-0.014	69.325	0.000	0.000	0.000	0.000	0.000	0.000
95	C	90	ASP	-1	-0.918	-0.957	71.986	-0.006	-0.006	0.000	0.000	0.000	0.000
96	C	91	GLY	0	0.042	0.032	72.729	0.000	0.000	0.000	0.000	0.000	0.000
97	C	92	ILE	0	-0.049	-0.030	69.877	0.000	0.000	0.000	0.000	0.000	0.000
98	C	93	ALA	0	-0.009	0.005	73.290	0.001	0.001	0.000	0.000	0.000	0.000
99	C	94	ASP	-1	-0.919	-0.965	76.671	-0.005	-0.005	0.000	0.000	0.000	0.000
100	C	95	THR	0	0.005	0.006	74.899	0.000	0.000	0.000	0.000	0.000	0.000
101	C	96	ILE	0	-0.055	-0.052	75.892	0.000	0.000	0.000	0.000	0.000	0.000
102	C	97	VAL	0	-0.018	-0.003	78.272	0.000	0.000	0.000	0.000	0.000	0.000
103	C	98	ASP	-1	-0.931	-0.972	81.352	-0.002	-0.002	0.000	0.000	0.000	0.000
104	C	99	SER	0	-0.051	-0.006	77.388	0.000	0.000	0.000	0.000	0.000	0.000
105	C	100	THR	0	-0.020	-0.019	78.643	0.000	0.000	0.000	0.000	0.000	0.000
106	C	101	VAL	0	0.001	0.005	80.767	0.000	0.000	0.000	0.000	0.000	0.000
107	C	102	GLN	0	0.041	0.011	83.277	0.001	0.001	0.000	0.000	0.000	0.000
108	C	103	ASP	-1	-0.831	-0.892	79.859	0.001	0.001	0.000	0.000	0.000	0.000
109	C	104	ILE	0	-0.004	-0.015	82.678	0.000	0.000	0.000	0.000	0.000	0.000
110	C	105	LEU	0	-0.054	-0.036	84.998	0.000	0.000	0.000	0.000	0.000	0.000
111	C	106	ASP	-1	-0.845	-0.915	84.586	0.000	0.000	0.000	0.000	0.000	0.000
112	C	107	LYS	1	0.794	0.904	80.377	-0.001	-0.001	0.000	0.000	0.000	0.000
113	C	108	ILE	0	-0.057	-0.035	86.057	0.000	0.000	0.000	0.000	0.000	0.000
114	C	109	THR	0	-0.049	-0.023	89.500	0.000	0.000	0.000	0.000	0.000	0.000
115	C	110	THR	0	-0.083	-0.041	85.861	0.000	0.000	0.000	0.000	0.000	0.000
116	C	111	ASP	-1	-0.845	-0.927	86.343	0.003	0.003	0.000	0.000	0.000	0.000
117	C	112	PRO	0	0.008	0.012	88.269	0.000	0.000	0.000	0.000	0.000	0.000
118	C	113	SER	0	-0.122	-0.062	86.704	0.000	0.000	0.000	0.000	0.000	0.000
119	C	114	LEU	0	0.017	0.041	86.402	0.000	0.000	0.000	0.000	0.000	0.000
120	C	115	GLY	0	-0.001	-0.010	89.563	0.000	0.000	0.000	0.000	0.000	0.000
121	C	116	LEU	0	-0.095	-0.055	91.360	0.000	0.000	0.000	0.000	0.000	0.000
122	C	117	LEU	0	0.032	0.013	93.573	0.000	0.000	0.000	0.000	0.000	0.000
123	C	118	LYS	1	0.938	0.977	96.328	-0.002	-0.002	0.000	0.000	0.000	0.000
124	C	119	ALA	0	0.019	-0.005	99.219	0.000	0.000	0.000	0.000	0.000	0.000
125	C	120	PHE	0	0.023	-0.004	101.359	0.000	0.000	0.000	0.000	0.000	0.000
126	C	121	ASN	0	-0.018	-0.009	104.150	0.000	0.000	0.000	0.000	0.000	0.000
127	C	122	ASN	0	0.024	0.003	107.722	0.000	0.000	0.000	0.000	0.000	0.000
128	C	123	PHE	0	-0.033	-0.013	108.032	0.000	0.000	0.000	0.000	0.000	0.000
129	C	124	PRO	0	0.007	0.019	113.753	0.000	0.000	0.000	0.000	0.000	0.000
130	C	125	ILE	0	0.020	-0.007	117.344	0.000	0.000	0.000	0.000	0.000	0.000
131	C	126	THR	0	0.008	0.000	120.030	0.000	0.000	0.000	0.000	0.000	0.000
132	C	127	ASN	0	-0.010	0.008	121.976	0.000	0.000	0.000	0.000	0.000	0.000
133	C	128	LYS	1	0.898	0.950	124.875	-0.001	-0.001	0.000	0.000	0.000	0.000
134	C	129	ILE	0	-0.003	-0.002	122.853	0.000	0.000	0.000	0.000	0.000	0.000
135	C	130	GLN	0	0.015	0.015	127.385	0.000	0.000	0.000	0.000	0.000	0.000
136	C	131	CYS	0	-0.075	-0.042	126.004	0.000	0.000	0.000	0.000	0.000	0.000
137	C	132	ASN	0	0.028	-0.015	128.085	0.000	0.000	0.000	0.000	0.000	0.000
138	C	133	GLY	0	-0.021	0.025	126.378	0.000	0.000	0.000	0.000	0.000	0.000
139	C	134	LEU	0	0.009	0.008	127.414	0.000	0.000	0.000	0.000	0.000	0.000
140	C	135	PHE	0	0.008	0.021	120.823	0.000	0.000	0.000	0.000	0.000	0.000
141	C	136	THR	0	0.006	-0.070	125.589	0.000	0.000	0.000	0.000	0.000	0.000
142	C	137	PRO	0	0.063	0.009	124.950	0.000	0.000	0.000	0.000	0.000	0.000
143	C	138	SER	0	0.020	0.010	123.782	0.000	0.000	0.000	0.000	0.000	0.000
144	C	139	ASN	0	0.020	0.082	122.330	0.000	0.000	0.000	0.000	0.000	0.000
145	C	140	ILE	0	0.019	0.030	120.060	0.000	0.000	0.000	0.000	0.000	0.000
146	C	141	GLU	-1	-0.946	-0.970	117.000	0.004	0.004	0.000	0.000	0.000	0.000
147	C	142	THR	0	-0.049	-0.030	116.707	0.000	0.000	0.000	0.000	0.000	0.000
148	C	143	LEU	0	-0.007	-0.022	112.895	0.000	0.000	0.000	0.000	0.000	0.000
149	C	144	LEU	0	-0.062	-0.036	117.442	0.000	0.000	0.000	0.000	0.000	0.000
150	C	145	GLY	0	-0.004	0.019	120.678	0.000	0.000	0.000	0.000	0.000	0.000
151	C	146	GLY	0	-0.055	-0.025	121.683	0.000	0.000	0.000	0.000	0.000	0.000
152	C	147	THR	0	0.027	-0.013	123.406	0.000	0.000	0.000	0.000	0.000	0.000
153	C	148	GLU	-1	-0.936	-0.967	116.178	0.003	0.003	0.000	0.000	0.000	0.000
154	C	149	ILE	0	0.005	-0.009	119.612	0.000	0.000	0.000	0.000	0.000	0.000
155	C	150	GLY	0	0.005	0.000	116.886	0.000	0.000	0.000	0.000	0.000	0.000
156	C	151	LYS	1	0.945	0.973	111.226	-0.003	-0.003	0.000	0.000	0.000	0.000
157	C	152	PHE	0	-0.022	0.004	110.290	0.000	0.000	0.000	0.000	0.000	0.000
158	C	153	THR	0	0.020	0.002	104.137	0.000	0.000	0.000	0.000	0.000	0.000
159	C	154	VAL	0	-0.007	0.024	104.219	0.000	0.000	0.000	0.000	0.000	0.000
160	C	155	THR	0	-0.016	-0.035	98.033	0.000	0.000	0.000	0.000	0.000	0.000
161	C	156	PRO	0	-0.048	0.009	97.593	0.000	0.000	0.000	0.000	0.000	0.000
162	C	157	LYS	1	0.916	0.940	95.531	-0.002	-0.002	0.000	0.000	0.000	0.000
163	C	158	SER	0	0.022	0.016	93.696	0.000	0.000	0.000	0.000	0.000	0.000
164	C	159	SER	0	-0.014	-0.015	90.302	0.000	0.000	0.000	0.000	0.000	0.000
165	C	160	GLY	0	-0.021	0.005	93.506	0.000	0.000	0.000	0.000	0.000	0.000
166	C	161	SER	0	0.025	0.028	95.606	0.000	0.000	0.000	0.000	0.000	0.000
167	C	162	MET	0	-0.028	-0.030	98.611	0.000	0.000	0.000	0.000	0.000	0.000
168	C	163	PHE	0	0.010	-0.001	102.365	0.000	0.000	0.000	0.000	0.000	0.000
169	C	164	LEU	0	-0.011	-0.005	105.216	0.000	0.000	0.000	0.000	0.000	0.000
170	C	165	VAL	0	-0.006	-0.004	108.095	0.000	0.000	0.000	0.000	0.000	0.000
171	C	166	SER	0	-0.008	-0.024	110.914	0.000	0.000	0.000	0.000	0.000	0.000
172	C	167	ALA	0	0.006	0.013	114.376	0.000	0.000	0.000	0.000	0.000	0.000
173	C	168	ASP	-1	-0.877	-0.943	116.954	0.002	0.002	0.000	0.000	0.000	0.000
174	C	169	ILE	0	0.010	-0.008	119.328	0.000	0.000	0.000	0.000	0.000	0.000
175	C	170	ILE	0	-0.003	0.004	122.862	0.000	0.000	0.000	0.000	0.000	0.000
176	C	171	ALA	0	0.011	0.004	126.393	0.000	0.000	0.000	0.000	0.000	0.000
177	C	172	SER	0	-0.002	-0.004	128.528	0.000	0.000	0.000	0.000	0.000	0.000
178	C	173	ARG	1	0.833	0.921	131.735	-0.002	-0.002	0.000	0.000	0.000	0.000
179	C	174	MET	0	-0.008	0.009	134.217	0.000	0.000	0.000	0.000	0.000	0.000
180	C	175	GLU	-1	-0.830	-0.902	136.607	0.002	0.002	0.000	0.000	0.000	0.000
181	C	176	GLY	0	0.042	0.007	134.544	0.000	0.000	0.000	0.000	0.000	0.000
182	C	177	GLY	0	0.003	0.006	130.435	0.000	0.000	0.000	0.000	0.000	0.000
183	C	178	VAL	0	-0.019	-0.014	125.733	0.000	0.000	0.000	0.000	0.000	0.000
184	C	179	VAL	0	0.004	0.004	122.491	0.000	0.000	0.000	0.000	0.000	0.000
185	C	180	LEU	0	-0.019	-0.007	119.907	0.000	0.000	0.000	0.000	0.000	0.000
186	C	181	ALA	0	0.025	0.006	117.769	0.000	0.000	0.000	0.000	0.000	0.000
187	C	182	LEU	0	-0.006	0.001	110.930	0.000	0.000	0.000	0.000	0.000	0.000
188	C	183	VAL	0	0.010	0.005	112.144	0.000	0.000	0.000	0.000	0.000	0.000
189	C	184	ARG	1	0.906	0.977	104.658	-0.004	-0.004	0.000	0.000	0.000	0.000
190	C	185	GLU	-1	-0.904	-0.963	107.505	0.003	0.003	0.000	0.000	0.000	0.000
191	C	186	GLY	0	-0.032	-0.010	106.109	0.000	0.000	0.000	0.000	0.000	0.000
192	C	187	ASP	-1	-0.883	-0.942	107.107	0.004	0.004	0.000	0.000	0.000	0.000
193	C	188	SER	0	-0.011	-0.018	109.102	0.000	0.000	0.000	0.000	0.000	0.000
194	C	189	LYS	1	0.951	0.971	112.189	-0.004	-0.004	0.000	0.000	0.000	0.000
195	C	190	PRO	0	-0.029	-0.017	112.616	0.000	0.000	0.000	0.000	0.000	0.000
196	C	191	CYS	0	-0.034	-0.007	109.642	0.000	0.000	0.000	0.000	0.000	0.000
197	C	192	ALA	0	-0.035	-0.024	111.666	0.000	0.000	0.000	0.000	0.000	0.000
198	C	193	ILE	0	0.032	0.020	114.276	0.000	0.000	0.000	0.000	0.000	0.000
199	C	194	SER	0	-0.035	-0.012	118.060	0.000	0.000	0.000	0.000	0.000	0.000
200	C	195	TYR	0	0.031	0.001	120.503	0.000	0.000	0.000	0.000	0.000	0.000
201	C	196	GLY	0	0.016	0.019	124.191	0.000	0.000	0.000	0.000	0.000	0.000
202	C	197	TYR	0	-0.052	-0.039	126.634	0.000	0.000	0.000	0.000	0.000	0.000
203	C	198	SER	0	0.017	0.015	130.426	0.000	0.000	0.000	0.000	0.000	0.000
204	C	199	SER	0	0.097	0.043	132.969	0.000	0.000	0.000	0.000	0.000	0.000
205	C	200	GLY	0	-0.020	-0.002	135.753	0.000	0.000	0.000	0.000	0.000	0.000
206	C	201	VAL	0	-0.076	-0.037	135.203	0.000	0.000	0.000	0.000	0.000	0.000
207	C	202	PRO	0	-0.033	-0.026	131.468	0.000	0.000	0.000	0.000	0.000	0.000
208	C	203	ASN	0	-0.015	-0.015	129.106	0.000	0.000	0.000	0.000	0.000	0.000
209	C	204	LEU	0	-0.021	0.003	122.344	0.000	0.000	0.000	0.000	0.000	0.000
210	C	205	CYS	0	-0.047	-0.004	124.796	0.000	0.000	0.000	0.000	0.000	0.000
211	C	206	SER	0	0.057	0.011	119.716	0.000	0.000	0.000	0.000	0.000	0.000
212	C	207	LEU	0	-0.038	0.002	114.494	0.000	0.000	0.000	0.000	0.000	0.000
213	C	208	ARG	1	0.920	0.956	112.291	-0.002	-0.002	0.000	0.000	0.000	0.000
214	C	209	THR	0	0.010	0.001	110.792	0.000	0.000	0.000	0.000	0.000	0.000
215	C	210	SER	0	0.002	0.002	106.554	0.000	0.000	0.000	0.000	0.000	0.000
216	C	211	ILE	0	-0.022	0.002	105.737	0.000	0.000	0.000	0.000	0.000	0.000
217	C	212	THR	0	0.018	-0.002	101.017	0.000	0.000	0.000	0.000	0.000	0.000
218	C	213	ASN	0	-0.016	-0.008	99.333	0.000	0.000	0.000	0.000	0.000	0.000
219	C	214	THR	0	-0.004	0.004	98.079	0.000	0.000	0.000	0.000	0.000	0.000
220	C	215	GLY	0	0.029	0.002	94.864	0.000	0.000	0.000	0.000	0.000	0.000
221	C	216	LEU	0	0.016	-0.003	91.667	0.000	0.000	0.000	0.000	0.000	0.000
222	C	217	THR	0	-0.026	0.004	95.346	0.000	0.000	0.000	0.000	0.000	0.000
223	C	218	PRO	0	-0.033	-0.026	97.240	0.000	0.000	0.000	0.000	0.000	0.000
224	C	219	THR	0	-0.033	-0.003	100.672	0.000	0.000	0.000	0.000	0.000	0.000
225	C	220	THR	0	0.018	-0.001	103.599	0.000	0.000	0.000	0.000	0.000	0.000
226	C	221	TYR	0	0.007	-0.001	104.553	0.000	0.000	0.000	0.000	0.000	0.000
227	C	222	SER	0	-0.039	-0.015	110.189	0.000	0.000	0.000	0.000	0.000	0.000
228	C	223	LEU	0	0.022	0.003	113.735	0.000	0.000	0.000	0.000	0.000	0.000
229	C	224	ARG	1	0.939	0.968	115.192	-0.003	-0.003	0.000	0.000	0.000	0.000
230	C	225	VAL	0	0.037	0.006	119.851	0.000	0.000	0.000	0.000	0.000	0.000
231	C	226	GLY	0	0.067	0.032	123.268	0.000	0.000	0.000	0.000	0.000	0.000
232	C	227	GLY	0	0.003	0.007	126.527	0.000	0.000	0.000	0.000	0.000	0.000
233	C	228	LEU	0	0.017	-0.011	127.184	0.000	0.000	0.000	0.000	0.000	0.000
234	C	229	GLU	-1	-0.951	-0.951	129.068	0.003	0.003	0.000	0.000	0.000	0.000
235	C	230	SER	0	-0.081	-0.061	130.963	0.000	0.000	0.000	0.000	0.000	0.000
236	C	231	GLY	0	0.026	0.006	133.532	0.000	0.000	0.000	0.000	0.000	0.000
237	C	232	VAL	0	-0.015	0.002	132.163	0.000	0.000	0.000	0.000	0.000	0.000
238	C	233	VAL	0	-0.015	-0.001	128.066	0.000	0.000	0.000	0.000	0.000	0.000
239	C	234	TRP	0	0.009	0.020	129.880	0.000	0.000	0.000	0.000	0.000	0.000
240	C	235	VAL	0	0.024	-0.001	123.916	0.000	0.000	0.000	0.000	0.000	0.000
241	C	236	ASN	0	-0.032	-0.021	123.488	0.000	0.000	0.000	0.000	0.000	0.000
242	C	237	ALA	0	-0.006	-0.007	127.861	0.000	0.000	0.000	0.000	0.000	0.000
243	C	238	LEU	0	0.027	0.012	131.581	0.000	0.000	0.000	0.000	0.000	0.000
244	C	239	SER	0	-0.025	-0.008	134.340	0.000	0.000	0.000	0.000	0.000	0.000
245	C	240	ASN	0	-0.005	-0.010	136.403	0.000	0.000	0.000	0.000	0.000	0.000
246	C	241	GLY	0	0.056	0.033	133.713	0.000	0.000	0.000	0.000	0.000	0.000
247	C	242	ASN	0	-0.018	-0.007	134.311	0.000	0.000	0.000	0.000	0.000	0.000
248	C	243	ASP	-1	-0.861	-0.927	132.192	0.001	0.001	0.000	0.000	0.000	0.000
249	C	244	ILE	0	-0.013	-0.001	130.453	0.000	0.000	0.000	0.000	0.000	0.000
250	C	245	LEU	0	-0.022	-0.024	133.190	0.000	0.000	0.000	0.000	0.000	0.000
251	C	246	GLY	0	-0.025	-0.011	135.444	0.000	0.000	0.000	0.000	0.000	0.000
252	C	247	ILE	0	-0.028	0.000	129.299	0.000	0.000	0.000	0.000	0.000	0.000
253	C	248	THR	0	0.019	0.015	125.805	0.000	0.000	0.000	0.000	0.000	0.000
254	C	249	ASN	0	-0.016	-0.016	126.783	0.000	0.000	0.000	0.000	0.000	0.000
255	C	250	THR	0	0.014	-0.005	120.311	0.000	0.000	0.000	0.000	0.000	0.000
256	C	251	SER	0	-0.018	0.001	121.456	0.000	0.000	0.000	0.000	0.000	0.000
257	C	252	ASN	0	-0.016	-0.019	116.573	0.000	0.000	0.000	0.000	0.000	0.000
258	C	253	VAL	0	0.040	0.034	113.071	0.000	0.000	0.000	0.000	0.000	0.000
259	C	254	SER	0	-0.056	-0.017	111.319	0.000	0.000	0.000	0.000	0.000	0.000
260	C	255	PHE	0	0.016	0.011	106.860	0.000	0.000	0.000	0.000	0.000	0.000
261	C	256	LEU	0	0.006	0.001	104.846	0.000	0.000	0.000	0.000	0.000	0.000
262	C	257	GLU	-1	-0.717	-0.841	98.084	0.003	0.003	0.000	0.000	0.000	0.000
263	C	258	VAL	0	-0.073	-0.040	101.573	0.000	0.000	0.000	0.000	0.000	0.000
264	C	259	ILE	0	0.052	0.012	95.754	0.000	0.000	0.000	0.000	0.000	0.000
265	C	260	PRO	0	-0.057	-0.009	98.539	0.000	0.000	0.000	0.000	0.000	0.000
266	C	261	GLN	0	0.050	0.018	96.079	0.000	0.000	0.000	0.000	0.000	0.000
267	C	262	THR	0	-0.011	-0.014	96.766	0.000	0.000	0.000	0.000	0.000	0.000
268	C	263	ASN	0	-0.014	0.002	99.789	0.000	0.000	0.000	0.000	0.000	0.000
269	C	264	ALA	0	0.006	0.012	101.406	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:-4:GLY)