FMO DATABASE

FMODB ID: 2J73R

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	OptAll
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	-2306512.686982
FMO2-HF: Nuclear repulsion	2206903.61002
FMO2-HF: Total energy	-99609.076961
FMO2-MP2: Total energy	-99897.034929

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.
-0.897	0.259	-0.003	-0.62	-0.533	0.003

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 : 0.041 / q_NPA : 0.021

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	0.012	0.001	3.874	-0.589	0.567	-0.003	-0.620	-0.533	0.003
4	C	-1	GLY	0	0.011	0.010	5.971	0.571	0.571	0.000	0.000	0.000	0.000
5	C	0	SER	0	-0.050	-0.032	8.418	0.063	0.063	0.000	0.000	0.000	0.000
6	C	1	MET	0	-0.039	-0.011	12.143	0.048	0.048	0.000	0.000	0.000	0.000
7	C	2	GLY	0	0.042	0.023	14.843	-0.006	-0.006	0.000	0.000	0.000	0.000
8	C	3	ASN	0	-0.100	-0.056	10.465	-0.282	-0.282	0.000	0.000	0.000	0.000
9	C	4	SER	0	0.009	-0.001	14.158	0.052	0.052	0.000	0.000	0.000	0.000
10	C	5	GLY	0	-0.038	-0.012	16.100	-0.013	-0.013	0.000	0.000	0.000	0.000
11	C	6	PHE	0	-0.018	-0.014	16.059	0.051	0.051	0.000	0.000	0.000	0.000
12	C	7	TYR	0	-0.009	-0.003	12.410	-0.093	-0.093	0.000	0.000	0.000	0.000
13	C	8	LEU	0	0.013	0.008	13.631	0.071	0.071	0.000	0.000	0.000	0.000
14	C	9	TYR	0	-0.003	0.009	14.097	-0.049	-0.049	0.000	0.000	0.000	0.000
15	C	10	ASN	0	0.010	-0.001	15.221	0.065	0.065	0.000	0.000	0.000	0.000
16	C	11	THR	0	-0.028	-0.031	17.067	0.029	0.029	0.000	0.000	0.000	0.000
17	C	12	GLU	-1	-0.929	-0.951	19.223	-0.254	-0.254	0.000	0.000	0.000	0.000
18	C	13	ASN	0	-0.020	-0.016	18.396	-0.085	-0.085	0.000	0.000	0.000	0.000
19	C	14	CYS	0	-0.004	0.011	17.466	0.041	0.041	0.000	0.000	0.000	0.000
20	C	15	VAL	0	0.020	0.012	17.667	-0.055	-0.055	0.000	0.000	0.000	0.000
21	C	16	PHE	0	-0.027	-0.017	12.748	-0.001	-0.001	0.000	0.000	0.000	0.000
22	C	17	ALA	0	0.027	-0.009	17.613	-0.010	-0.010	0.000	0.000	0.000	0.000
23	C	18	ASP	-1	-0.809	-0.880	16.927	-0.663	-0.663	0.000	0.000	0.000	0.000
24	C	19	ASN	0	-0.026	-0.019	19.105	0.048	0.048	0.000	0.000	0.000	0.000
25	C	20	ILE	0	0.011	-0.001	22.740	-0.013	-0.013	0.000	0.000	0.000	0.000
26	C	21	LYS	1	0.884	0.923	25.338	0.226	0.226	0.000	0.000	0.000	0.000
27	C	22	VAL	0	0.012	-0.008	28.545	-0.005	-0.005	0.000	0.000	0.000	0.000
28	C	23	GLY	0	0.005	-0.016	30.890	0.009	0.009	0.000	0.000	0.000	0.000
29	C	24	GLN	0	0.002	-0.004	34.633	-0.001	-0.001	0.000	0.000	0.000	0.000
30	C	25	MET	0	-0.051	0.015	29.736	0.003	0.003	0.000	0.000	0.000	0.000
31	C	26	THR	0	0.062	0.023	33.330	-0.007	-0.007	0.000	0.000	0.000	0.000
32	C	27	GLU	-1	-0.879	-0.905	30.823	-0.216	-0.216	0.000	0.000	0.000	0.000
33	C	28	PRO	0	0.029	0.008	26.698	0.006	0.006	0.000	0.000	0.000	0.000
34	C	29	LEU	0	0.020	0.020	26.889	0.015	0.015	0.000	0.000	0.000	0.000
35	C	30	LYS	1	0.812	0.878	28.223	0.211	0.211	0.000	0.000	0.000	0.000
36	C	31	ASP	-1	-0.789	-0.908	30.522	-0.164	-0.164	0.000	0.000	0.000	0.000
37	C	32	GLN	0	0.007	0.004	31.800	0.013	0.013	0.000	0.000	0.000	0.000
38	C	33	GLN	0	-0.008	0.004	31.861	-0.002	-0.002	0.000	0.000	0.000	0.000
39	C	34	ILE	0	0.002	0.001	31.388	-0.011	-0.011	0.000	0.000	0.000	0.000
40	C	35	ILE	0	-0.011	-0.009	28.155	0.007	0.007	0.000	0.000	0.000	0.000
41	C	36	LEU	0	0.003	0.010	32.557	0.004	0.004	0.000	0.000	0.000	0.000
42	C	37	GLY	0	0.016	0.003	36.107	-0.001	-0.001	0.000	0.000	0.000	0.000
43	C	38	THR	0	0.029	0.016	37.388	0.009	0.009	0.000	0.000	0.000	0.000
44	C	39	LYS	1	0.947	0.972	40.249	0.086	0.086	0.000	0.000	0.000	0.000
45	C	40	SER	0	-0.032	-0.023	40.971	0.002	0.002	0.000	0.000	0.000	0.000
46	C	41	THR	0	0.017	0.021	36.632	-0.004	-0.004	0.000	0.000	0.000	0.000
47	C	42	PRO	0	-0.002	0.006	33.342	0.007	0.007	0.000	0.000	0.000	0.000
48	C	43	VAL	0	0.033	0.013	36.263	-0.002	-0.002	0.000	0.000	0.000	0.000
49	C	44	ALA	0	0.026	0.014	33.139	-0.003	-0.003	0.000	0.000	0.000	0.000
50	C	45	ALA	0	0.003	0.017	34.862	0.006	0.006	0.000	0.000	0.000	0.000
51	C	46	LYS	1	0.899	0.941	35.587	0.134	0.134	0.000	0.000	0.000	0.000
52	C	47	MET	0	-0.030	0.002	36.329	0.006	0.006	0.000	0.000	0.000	0.000
53	C	48	THR	0	-0.005	-0.014	38.523	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	49	ALA	0	-0.011	0.000	41.700	0.001	0.001	0.000	0.000	0.000	0.000
55	C	50	SER	0	0.014	0.006	44.781	0.002	0.002	0.000	0.000	0.000	0.000
56	C	51	ASP	-1	-0.902	-0.922	48.277	-0.067	-0.067	0.000	0.000	0.000	0.000
57	C	52	GLY	0	0.032	0.001	47.852	0.002	0.002	0.000	0.000	0.000	0.000
58	C	53	ILE	0	-0.049	-0.018	43.027	0.001	0.001	0.000	0.000	0.000	0.000
59	C	54	SER	0	-0.038	-0.007	41.114	-0.002	-0.002	0.000	0.000	0.000	0.000
60	C	55	LEU	0	0.023	0.001	38.685	-0.002	-0.002	0.000	0.000	0.000	0.000
61	C	56	THR	0	-0.018	-0.011	35.700	-0.002	-0.002	0.000	0.000	0.000	0.000
62	C	57	VAL	0	-0.014	0.007	32.910	-0.005	-0.005	0.000	0.000	0.000	0.000
63	C	58	SER	0	-0.024	0.002	29.738	0.008	0.008	0.000	0.000	0.000	0.000
64	C	59	ASN	0	-0.025	-0.027	28.354	-0.011	-0.011	0.000	0.000	0.000	0.000
65	C	60	ASN	0	0.003	0.005	25.980	-0.012	-0.012	0.000	0.000	0.000	0.000
66	C	61	SER	0	-0.013	0.011	24.617	-0.005	-0.005	0.000	0.000	0.000	0.000
67	C	62	SER	0	0.006	-0.010	20.074	0.001	0.001	0.000	0.000	0.000	0.000
68	C	63	THR	0	-0.003	-0.006	20.371	-0.023	-0.023	0.000	0.000	0.000	0.000
69	C	64	ASN	0	-0.028	-0.025	22.944	0.004	0.004	0.000	0.000	0.000	0.000
70	C	65	ALA	0	0.039	0.038	26.054	0.015	0.015	0.000	0.000	0.000	0.000
71	C	66	SER	0	-0.005	-0.013	27.993	0.001	0.001	0.000	0.000	0.000	0.000
72	C	67	ILE	0	0.014	-0.014	31.467	-0.004	-0.004	0.000	0.000	0.000	0.000
73	C	68	THR	0	-0.018	-0.003	34.624	0.003	0.003	0.000	0.000	0.000	0.000
74	C	69	ILE	0	0.040	0.022	37.454	0.002	0.002	0.000	0.000	0.000	0.000
75	C	70	GLY	0	0.000	-0.007	40.775	0.003	0.003	0.000	0.000	0.000	0.000
76	C	71	LEU	0	0.029	0.013	44.201	-0.001	-0.001	0.000	0.000	0.000	0.000
77	C	72	ASH	0	-0.015	-0.030	47.618	0.000	0.000	0.000	0.000	0.000	0.000
78	C	73	ALA	0	0.020	0.008	49.604	0.002	0.002	0.000	0.000	0.000	0.000
79	C	74	GLU	-1	-0.825	-0.910	52.006	-0.057	-0.057	0.000	0.000	0.000	0.000
80	C	75	LYS	1	0.894	0.931	51.702	0.061	0.061	0.000	0.000	0.000	0.000
81	C	76	ALA	0	0.017	0.017	52.628	0.001	0.001	0.000	0.000	0.000	0.000
82	C	77	TYR	0	-0.012	-0.010	54.547	0.002	0.002	0.000	0.000	0.000	0.000
83	C	78	GLN	0	-0.006	-0.001	57.605	0.003	0.003	0.000	0.000	0.000	0.000
84	C	79	LEU	0	0.021	-0.003	55.474	0.001	0.001	0.000	0.000	0.000	0.000
85	C	80	ILE	0	-0.012	0.002	56.600	0.001	0.001	0.000	0.000	0.000	0.000
86	C	81	LEU	0	0.017	0.005	60.018	0.002	0.002	0.000	0.000	0.000	0.000
87	C	82	GLU	-1	-0.869	-0.917	60.420	-0.049	-0.049	0.000	0.000	0.000	0.000
88	C	83	LYS	1	0.779	0.881	59.801	0.048	0.048	0.000	0.000	0.000	0.000
89	C	84	LEU	0	0.002	-0.005	62.214	0.001	0.001	0.000	0.000	0.000	0.000
90	C	85	GLY	0	0.042	0.023	65.325	0.001	0.001	0.000	0.000	0.000	0.000
91	C	86	ASN	0	-0.061	-0.036	66.951	0.002	0.002	0.000	0.000	0.000	0.000
92	C	87	GLN	0	0.062	0.037	67.208	0.002	0.002	0.000	0.000	0.000	0.000
93	C	88	ILE	0	-0.043	-0.016	65.595	0.001	0.001	0.000	0.000	0.000	0.000
94	C	89	LEU	0	-0.020	-0.019	69.029	0.001	0.001	0.000	0.000	0.000	0.000
95	C	90	ASP	-1	-0.937	-0.964	71.770	-0.028	-0.028	0.000	0.000	0.000	0.000
96	C	91	GLY	0	0.027	0.017	72.437	0.001	0.001	0.000	0.000	0.000	0.000
97	C	92	ILE	0	-0.026	-0.011	70.299	0.001	0.001	0.000	0.000	0.000	0.000
98	C	93	ALA	0	-0.006	0.001	73.441	0.001	0.001	0.000	0.000	0.000	0.000
99	C	94	ASP	-1	-0.905	-0.953	76.341	-0.026	-0.026	0.000	0.000	0.000	0.000
100	C	95	THR	0	0.014	0.007	74.520	0.001	0.001	0.000	0.000	0.000	0.000
101	C	96	ILE	0	-0.061	-0.035	75.481	0.001	0.001	0.000	0.000	0.000	0.000
102	C	97	VAL	0	-0.031	0.005	78.125	0.001	0.001	0.000	0.000	0.000	0.000
103	C	98	ASP	-1	-0.862	-0.911	81.112	-0.019	-0.019	0.000	0.000	0.000	0.000
104	C	99	SER	0	-0.008	-0.029	77.554	0.000	0.000	0.000	0.000	0.000	0.000
105	C	100	THR	0	-0.072	-0.040	78.585	0.000	0.000	0.000	0.000	0.000	0.000
106	C	101	VAL	0	0.001	0.007	80.807	0.001	0.001	0.000	0.000	0.000	0.000
107	C	102	GLN	0	-0.008	-0.022	82.893	0.001	0.001	0.000	0.000	0.000	0.000
108	C	103	ASP	-1	-0.834	-0.903	80.210	-0.019	-0.019	0.000	0.000	0.000	0.000
109	C	104	ILE	0	0.024	0.012	82.537	0.001	0.001	0.000	0.000	0.000	0.000
110	C	105	LEU	0	-0.014	-0.010	84.921	0.001	0.001	0.000	0.000	0.000	0.000
111	C	106	ASP	-1	-0.858	-0.917	84.038	-0.016	-0.016	0.000	0.000	0.000	0.000
112	C	107	LYS	1	0.749	0.888	81.443	0.019	0.019	0.000	0.000	0.000	0.000
113	C	108	ILE	0	-0.033	-0.025	85.953	0.001	0.001	0.000	0.000	0.000	0.000
114	C	109	THR	0	-0.057	-0.040	89.252	0.001	0.001	0.000	0.000	0.000	0.000
115	C	110	THR	0	-0.083	-0.060	86.428	0.000	0.000	0.000	0.000	0.000	0.000
116	C	111	ASP	-1	-0.822	-0.874	85.397	-0.015	-0.015	0.000	0.000	0.000	0.000
117	C	112	PRO	0	-0.025	-0.008	88.057	0.000	0.000	0.000	0.000	0.000	0.000
118	C	113	SER	0	-0.091	-0.079	86.813	0.000	0.000	0.000	0.000	0.000	0.000
119	C	114	LEU	0	-0.002	0.018	86.329	0.000	0.000	0.000	0.000	0.000	0.000
120	C	115	GLY	0	0.012	0.013	89.451	0.000	0.000	0.000	0.000	0.000	0.000
121	C	116	LEU	0	-0.053	-0.032	91.138	0.001	0.001	0.000	0.000	0.000	0.000
122	C	117	LEU	0	0.054	0.019	93.360	0.000	0.000	0.000	0.000	0.000	0.000
123	C	118	LYS	1	0.877	0.953	96.190	0.012	0.012	0.000	0.000	0.000	0.000
124	C	119	ALA	0	0.052	0.027	99.107	0.000	0.000	0.000	0.000	0.000	0.000
125	C	120	PHE	0	-0.010	-0.030	101.303	0.000	0.000	0.000	0.000	0.000	0.000
126	C	121	ASN	0	-0.028	-0.003	104.005	0.000	0.000	0.000	0.000	0.000	0.000
127	C	122	ASN	0	0.013	-0.024	107.672	0.000	0.000	0.000	0.000	0.000	0.000
128	C	123	PHE	0	-0.010	0.007	108.036	0.000	0.000	0.000	0.000	0.000	0.000
129	C	124	PRO	0	0.008	0.014	113.791	0.000	0.000	0.000	0.000	0.000	0.000
130	C	125	ILE	0	-0.008	-0.008	117.365	0.000	0.000	0.000	0.000	0.000	0.000
131	C	126	THR	0	0.014	0.002	120.019	0.000	0.000	0.000	0.000	0.000	0.000
132	C	127	ASN	0	-0.022	-0.006	121.616	0.000	0.000	0.000	0.000	0.000	0.000
133	C	128	LYS	1	0.833	0.920	124.627	0.006	0.006	0.000	0.000	0.000	0.000
134	C	129	ILE	0	-0.019	-0.010	122.867	0.000	0.000	0.000	0.000	0.000	0.000
135	C	130	GLN	0	0.042	0.038	127.402	0.000	0.000	0.000	0.000	0.000	0.000
136	C	131	CYS	0	-0.046	-0.016	125.309	0.000	0.000	0.000	0.000	0.000	0.000
137	C	132	ASN	0	-0.002	-0.031	128.010	0.000	0.000	0.000	0.000	0.000	0.000
138	C	133	GLY	0	-0.003	0.025	126.560	0.000	0.000	0.000	0.000	0.000	0.000
139	C	134	LEU	0	0.008	-0.001	127.469	0.000	0.000	0.000	0.000	0.000	0.000
140	C	135	PHE	0	-0.004	0.012	120.820	0.000	0.000	0.000	0.000	0.000	0.000
141	C	136	THR	0	0.042	0.008	125.717	0.000	0.000	0.000	0.000	0.000	0.000
142	C	137	PRO	0	0.047	0.013	124.836	0.000	0.000	0.000	0.000	0.000	0.000
143	C	138	SER	0	-0.007	-0.003	123.818	0.000	0.000	0.000	0.000	0.000	0.000
144	C	139	ASN	0	-0.032	-0.012	122.403	0.000	0.000	0.000	0.000	0.000	0.000
145	C	140	ILE	0	0.014	0.023	120.337	0.000	0.000	0.000	0.000	0.000	0.000
146	C	141	GLU	-1	-0.813	-0.880	116.840	-0.006	-0.006	0.000	0.000	0.000	0.000
147	C	142	THR	0	-0.044	-0.033	117.160	0.000	0.000	0.000	0.000	0.000	0.000
148	C	143	LEU	0	0.013	-0.009	113.186	0.000	0.000	0.000	0.000	0.000	0.000
149	C	144	LEU	0	-0.042	-0.017	117.319	0.000	0.000	0.000	0.000	0.000	0.000
150	C	145	GLY	0	-0.001	0.017	120.457	0.000	0.000	0.000	0.000	0.000	0.000
151	C	146	GLY	0	-0.017	-0.014	121.478	0.000	0.000	0.000	0.000	0.000	0.000
152	C	147	THR	0	0.002	-0.017	123.374	0.000	0.000	0.000	0.000	0.000	0.000
153	C	148	GLU	-1	-0.797	-0.874	115.888	-0.006	-0.006	0.000	0.000	0.000	0.000
154	C	149	ILE	0	0.004	-0.004	119.762	0.000	0.000	0.000	0.000	0.000	0.000
155	C	150	GLY	0	-0.001	-0.003	117.305	0.000	0.000	0.000	0.000	0.000	0.000
156	C	151	LYS	1	0.789	0.891	111.463	0.007	0.007	0.000	0.000	0.000	0.000
157	C	152	PHE	0	0.019	0.014	110.378	0.000	0.000	0.000	0.000	0.000	0.000
158	C	153	THR	0	0.018	0.020	104.137	0.000	0.000	0.000	0.000	0.000	0.000
159	C	154	VAL	0	0.007	0.019	104.317	0.000	0.000	0.000	0.000	0.000	0.000
160	C	155	THR	0	-0.008	-0.033	97.962	0.000	0.000	0.000	0.000	0.000	0.000
161	C	156	PRO	0	-0.014	0.028	97.437	0.000	0.000	0.000	0.000	0.000	0.000
162	C	157	LYS	1	0.842	0.895	95.251	0.011	0.011	0.000	0.000	0.000	0.000
163	C	158	SER	0	0.014	0.007	93.850	0.000	0.000	0.000	0.000	0.000	0.000
164	C	159	SER	0	-0.040	-0.029	91.235	0.000	0.000	0.000	0.000	0.000	0.000
165	C	160	GLY	0	-0.011	-0.006	93.299	0.000	0.000	0.000	0.000	0.000	0.000
166	C	161	SER	0	-0.029	-0.021	95.566	0.000	0.000	0.000	0.000	0.000	0.000
167	C	162	MET	0	-0.018	-0.013	98.564	0.000	0.000	0.000	0.000	0.000	0.000
168	C	163	PHE	0	0.017	0.007	102.088	0.000	0.000	0.000	0.000	0.000	0.000
169	C	164	LEU	0	-0.006	0.008	105.141	0.000	0.000	0.000	0.000	0.000	0.000
170	C	165	VAL	0	-0.021	-0.014	107.963	0.000	0.000	0.000	0.000	0.000	0.000
171	C	166	SER	0	-0.017	-0.019	110.857	0.000	0.000	0.000	0.000	0.000	0.000
172	C	167	ALA	0	0.009	0.033	114.308	0.000	0.000	0.000	0.000	0.000	0.000
173	C	168	ASP	-1	-0.827	-0.899	116.825	-0.008	-0.008	0.000	0.000	0.000	0.000
174	C	169	ILE	0	-0.004	-0.016	119.347	0.000	0.000	0.000	0.000	0.000	0.000
175	C	170	ILE	0	0.009	0.015	122.864	0.000	0.000	0.000	0.000	0.000	0.000
176	C	171	ALA	0	0.018	-0.001	126.308	0.000	0.000	0.000	0.000	0.000	0.000
177	C	172	SER	0	-0.026	-0.016	128.523	0.000	0.000	0.000	0.000	0.000	0.000
178	C	173	ARG	1	0.841	0.901	132.211	0.005	0.005	0.000	0.000	0.000	0.000
179	C	174	MET	0	0.002	0.007	134.469	0.000	0.000	0.000	0.000	0.000	0.000
180	C	175	GLU	-1	-0.819	-0.882	136.744	-0.005	-0.005	0.000	0.000	0.000	0.000
181	C	176	GLY	0	0.045	0.033	134.808	0.000	0.000	0.000	0.000	0.000	0.000
182	C	177	GLY	0	0.007	0.003	130.712	0.000	0.000	0.000	0.000	0.000	0.000
183	C	178	VAL	0	-0.025	-0.017	126.016	0.000	0.000	0.000	0.000	0.000	0.000
184	C	179	VAL	0	-0.003	0.000	122.483	0.000	0.000	0.000	0.000	0.000	0.000
185	C	180	LEU	0	-0.009	0.001	119.771	0.000	0.000	0.000	0.000	0.000	0.000
186	C	181	ALA	0	0.017	-0.001	117.983	0.000	0.000	0.000	0.000	0.000	0.000
187	C	182	LEU	0	-0.005	0.014	110.958	0.000	0.000	0.000	0.000	0.000	0.000
188	C	183	VAL	0	0.000	-0.023	112.817	0.000	0.000	0.000	0.000	0.000	0.000
189	C	184	ARG	1	0.855	0.917	104.699	0.007	0.007	0.000	0.000	0.000	0.000
190	C	185	GLU	-1	-0.862	-0.936	107.753	-0.006	-0.006	0.000	0.000	0.000	0.000
191	C	186	GLY	0	-0.004	-0.008	106.063	0.000	0.000	0.000	0.000	0.000	0.000
192	C	187	ASP	-1	-0.836	-0.884	107.019	-0.007	-0.007	0.000	0.000	0.000	0.000
193	C	188	SER	0	-0.007	-0.016	109.316	0.000	0.000	0.000	0.000	0.000	0.000
194	C	189	LYS	1	0.809	0.879	112.444	0.006	0.006	0.000	0.000	0.000	0.000
195	C	190	PRO	0	-0.024	-0.010	112.944	0.000	0.000	0.000	0.000	0.000	0.000
196	C	191	CYS	0	-0.024	0.007	109.567	0.000	0.000	0.000	0.000	0.000	0.000
197	C	192	ALA	0	-0.040	-0.019	111.520	0.000	0.000	0.000	0.000	0.000	0.000
198	C	193	ILE	0	0.029	0.006	114.104	0.000	0.000	0.000	0.000	0.000	0.000
199	C	194	SER	0	-0.045	-0.032	117.952	0.000	0.000	0.000	0.000	0.000	0.000
200	C	195	TYR	0	0.027	0.006	120.408	0.000	0.000	0.000	0.000	0.000	0.000
201	C	196	GLY	0	0.016	0.003	124.161	0.000	0.000	0.000	0.000	0.000	0.000
202	C	197	TYR	0	-0.069	-0.064	126.832	0.000	0.000	0.000	0.000	0.000	0.000
203	C	198	SER	0	0.005	-0.006	130.609	0.000	0.000	0.000	0.000	0.000	0.000
204	C	199	SER	0	0.091	0.045	133.316	0.000	0.000	0.000	0.000	0.000	0.000
205	C	200	GLY	0	0.010	0.005	136.261	0.000	0.000	0.000	0.000	0.000	0.000
206	C	201	VAL	0	-0.052	-0.012	135.304	0.000	0.000	0.000	0.000	0.000	0.000
207	C	202	PRO	0	-0.036	-0.025	131.416	0.000	0.000	0.000	0.000	0.000	0.000
208	C	203	ASN	0	-0.020	-0.008	129.364	0.000	0.000	0.000	0.000	0.000	0.000
209	C	204	LEU	0	-0.015	0.006	122.404	0.000	0.000	0.000	0.000	0.000	0.000
210	C	205	CYS	0	-0.058	-0.007	124.837	0.000	0.000	0.000	0.000	0.000	0.000
211	C	206	SER	0	0.039	-0.024	119.811	0.000	0.000	0.000	0.000	0.000	0.000
212	C	207	LEU	0	-0.054	-0.006	114.602	0.000	0.000	0.000	0.000	0.000	0.000
213	C	208	ARG	1	0.891	0.942	112.493	0.009	0.009	0.000	0.000	0.000	0.000
214	C	209	THR	0	0.043	0.019	110.762	0.000	0.000	0.000	0.000	0.000	0.000
215	C	210	SER	0	-0.013	-0.016	106.615	0.000	0.000	0.000	0.000	0.000	0.000
216	C	211	ILE	0	-0.005	0.015	106.290	0.000	0.000	0.000	0.000	0.000	0.000
217	C	212	THR	0	0.023	0.002	100.299	0.000	0.000	0.000	0.000	0.000	0.000
218	C	213	ASN	0	-0.044	-0.019	99.262	0.001	0.001	0.000	0.000	0.000	0.000
219	C	214	THR	0	0.005	-0.010	97.972	0.000	0.000	0.000	0.000	0.000	0.000
220	C	215	GLY	0	0.026	0.005	94.843	0.000	0.000	0.000	0.000	0.000	0.000
221	C	216	LEU	0	-0.009	-0.011	91.482	0.000	0.000	0.000	0.000	0.000	0.000
222	C	217	THR	0	-0.014	0.008	95.167	0.000	0.000	0.000	0.000	0.000	0.000
223	C	218	PRO	0	-0.019	-0.014	97.236	0.000	0.000	0.000	0.000	0.000	0.000
224	C	219	THR	0	-0.017	0.001	100.575	0.000	0.000	0.000	0.000	0.000	0.000
225	C	220	THR	0	-0.003	-0.010	103.410	0.000	0.000	0.000	0.000	0.000	0.000
226	C	221	TYR	0	0.013	-0.003	104.767	0.000	0.000	0.000	0.000	0.000	0.000
227	C	222	SER	0	-0.020	-0.026	110.318	0.000	0.000	0.000	0.000	0.000	0.000
228	C	223	LEU	0	0.001	0.001	113.965	0.000	0.000	0.000	0.000	0.000	0.000
229	C	224	ARG	1	0.871	0.945	115.242	0.006	0.006	0.000	0.000	0.000	0.000
230	C	225	VAL	0	0.023	-0.004	120.016	0.000	0.000	0.000	0.000	0.000	0.000
231	C	226	GLY	0	0.072	0.026	123.440	0.000	0.000	0.000	0.000	0.000	0.000
232	C	227	GLY	0	0.013	0.014	126.804	0.000	0.000	0.000	0.000	0.000	0.000
233	C	228	LEU	0	-0.015	-0.019	126.891	0.000	0.000	0.000	0.000	0.000	0.000
234	C	229	GLU	-1	-0.919	-0.956	129.412	-0.005	-0.005	0.000	0.000	0.000	0.000
235	C	230	SER	0	-0.066	-0.032	131.211	0.000	0.000	0.000	0.000	0.000	0.000
236	C	231	GLY	0	0.016	0.013	133.566	0.000	0.000	0.000	0.000	0.000	0.000
237	C	232	VAL	0	-0.014	-0.004	132.198	0.000	0.000	0.000	0.000	0.000	0.000
238	C	233	VAL	0	-0.029	-0.006	128.118	0.000	0.000	0.000	0.000	0.000	0.000
239	C	234	TRP	0	0.001	0.013	130.159	0.000	0.000	0.000	0.000	0.000	0.000
240	C	235	VAL	0	0.027	0.003	123.978	0.000	0.000	0.000	0.000	0.000	0.000
241	C	236	ASN	0	-0.053	-0.037	123.482	0.000	0.000	0.000	0.000	0.000	0.000
242	C	237	ALA	0	0.017	0.008	127.787	0.000	0.000	0.000	0.000	0.000	0.000
243	C	238	LEU	0	0.036	0.005	131.571	0.000	0.000	0.000	0.000	0.000	0.000
244	C	239	SER	0	0.008	-0.003	134.589	0.000	0.000	0.000	0.000	0.000	0.000
245	C	240	ASN	0	-0.042	-0.037	136.119	0.000	0.000	0.000	0.000	0.000	0.000
246	C	241	GLY	0	0.064	0.040	133.681	0.000	0.000	0.000	0.000	0.000	0.000
247	C	242	ASN	0	-0.026	-0.007	134.157	0.000	0.000	0.000	0.000	0.000	0.000
248	C	243	ASP	-1	-0.810	-0.892	132.179	-0.006	-0.006	0.000	0.000	0.000	0.000
249	C	244	ILE	0	0.006	0.015	130.184	0.000	0.000	0.000	0.000	0.000	0.000
250	C	245	LEU	0	-0.020	-0.021	132.986	0.000	0.000	0.000	0.000	0.000	0.000
251	C	246	GLY	0	-0.011	0.003	135.556	0.000	0.000	0.000	0.000	0.000	0.000
252	C	247	ILE	0	-0.034	-0.010	129.814	0.000	0.000	0.000	0.000	0.000	0.000
253	C	248	THR	0	0.015	0.003	126.093	0.000	0.000	0.000	0.000	0.000	0.000
254	C	249	ASN	0	-0.011	0.004	127.115	0.000	0.000	0.000	0.000	0.000	0.000
255	C	250	THR	0	-0.003	-0.032	120.708	0.000	0.000	0.000	0.000	0.000	0.000
256	C	251	SER	0	0.027	0.031	121.570	0.000	0.000	0.000	0.000	0.000	0.000
257	C	252	ASN	0	-0.014	-0.008	116.699	0.000	0.000	0.000	0.000	0.000	0.000
258	C	253	VAL	0	0.028	0.023	113.066	0.000	0.000	0.000	0.000	0.000	0.000
259	C	254	SER	0	-0.035	-0.004	111.495	0.000	0.000	0.000	0.000	0.000	0.000
260	C	255	PHE	0	0.019	-0.003	106.835	0.000	0.000	0.000	0.000	0.000	0.000
261	C	256	LEU	0	0.000	0.002	104.883	0.000	0.000	0.000	0.000	0.000	0.000
262	C	257	GLU	-1	-0.714	-0.808	98.412	-0.011	-0.011	0.000	0.000	0.000	0.000
263	C	258	VAL	0	-0.063	-0.047	101.502	0.000	0.000	0.000	0.000	0.000	0.000
264	C	259	ILE	0	0.070	0.032	95.580	0.000	0.000	0.000	0.000	0.000	0.000
265	C	260	PRO	0	-0.021	0.000	98.276	0.000	0.000	0.000	0.000	0.000	0.000
266	C	261	GLN	0	0.008	0.001	96.418	0.000	0.000	0.000	0.000	0.000	0.000
267	C	262	THR	0	-0.011	-0.018	96.652	0.000	0.000	0.000	0.000	0.000	0.000
268	C	263	ASN	0	0.002	0.004	99.663	0.000	0.000	0.000	0.000	0.000	0.000
269	C	264	ALA	0	-0.010	0.014	100.959	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)