FMO DATABASE

FMODB ID: 49RVN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2247167.634362
FMO2-HF: Nuclear repulsion	2149700.48817
FMO2-HF: Total energy	-97467.146192
FMO2-MP2: Total energy	-97749.767923

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.
-12.774	-13.474	10.036	-5.304	-4.032	-0.057

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 : -0.028 / q_NPA : -0.014

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	-0.031	-0.011	3.866	-0.434	0.556	-0.012	-0.568	-0.410	0.001
4	A	5	GLY	0	0.006	0.011	6.814	0.191	0.191	0.000	0.000	0.000	0.000
5	A	6	PHE	0	-0.001	-0.008	10.249	-0.024	-0.024	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.009	-0.008	10.866	0.123	0.123	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.004	0.003	13.039	-0.075	-0.075	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.019	0.023	13.449	0.085	0.085	0.000	0.000	0.000	0.000
9	A	10	ASN	0	-0.017	-0.011	15.386	-0.052	-0.052	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.017	-0.004	18.899	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.934	-0.962	17.313	0.137	0.137	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.052	-0.021	16.511	0.023	0.023	0.000	0.000	0.000	0.000
13	A	14	CYS	0	-0.013	-0.003	12.894	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.000	0.002	11.157	0.045	0.045	0.000	0.000	0.000	0.000
15	A	16	PHE	0	-0.018	-0.018	5.258	0.095	0.095	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.024	-0.010	5.688	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.848	-0.904	1.922	-13.990	-15.746	10.049	-4.727	-3.566	-0.058
18	A	19	ASN	0	-0.050	-0.029	4.691	0.699	0.765	-0.001	-0.009	-0.056	0.000
19	A	20	ILE	0	0.015	0.004	8.569	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.890	0.926	11.830	0.409	0.409	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.006	-0.017	15.273	0.009	0.009	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.006	-0.014	18.373	0.012	0.012	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.014	-0.012	22.183	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	25	MET	0	-0.047	0.026	16.029	0.006	0.006	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.062	0.025	20.254	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.880	-0.925	16.670	-0.373	-0.373	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.032	0.005	12.215	0.032	0.032	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.033	0.034	13.220	0.041	0.041	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.794	0.875	13.677	0.353	0.353	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.766	-0.890	16.088	-0.168	-0.168	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.053	-0.032	17.753	0.025	0.025	0.000	0.000	0.000	0.000
32	A	33	GLN	0	0.003	0.022	17.642	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.019	0.006	17.545	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.012	-0.002	15.504	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.006	0.012	19.694	0.021	0.021	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.018	0.007	23.474	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	38	THR	0	0.027	0.002	25.617	0.008	0.008	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.953	0.976	28.782	0.069	0.069	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.038	-0.021	29.438	0.002	0.002	0.000	0.000	0.000	0.000
40	A	41	THR	0	0.028	0.024	24.576	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.008	0.009	21.490	0.006	0.006	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.019	0.014	23.100	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.026	0.018	19.695	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.015	-0.007	21.287	0.016	0.016	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.863	0.915	21.224	0.160	0.160	0.000	0.000	0.000	0.000
46	A	47	MET	0	-0.014	0.006	23.445	0.010	0.010	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.029	-0.020	25.497	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.017	0.013	28.709	0.004	0.004	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.046	-0.036	32.135	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.862	-0.931	35.618	-0.042	-0.042	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.002	-0.014	37.404	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.044	0.000	32.273	0.004	0.004	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.022	-0.013	31.662	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.042	0.004	25.481	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.047	0.000	26.509	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.037	0.001	21.119	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.002	0.007	19.930	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.002	-0.011	16.303	0.019	0.019	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.002	0.002	15.164	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.005	0.003	16.026	0.014	0.014	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.023	0.006	11.648	0.004	0.004	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.035	-0.005	13.548	0.024	0.024	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.005	-0.019	15.429	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.011	0.022	15.912	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.034	-0.011	17.891	0.003	0.003	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.018	-0.010	21.088	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.062	-0.023	23.626	0.010	0.010	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.036	0.011	27.451	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.012	0.002	30.555	0.006	0.006	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.012	0.007	34.386	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.776	-0.879	36.701	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.012	0.004	38.194	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.850	-0.931	41.313	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.841	0.917	37.741	0.040	0.040	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.012	0.010	40.757	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	TYR	0	-0.015	-0.011	42.621	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.014	-0.014	45.609	0.002	0.002	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.003	-0.014	42.035	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.028	0.004	45.593	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.014	0.006	48.144	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.925	-0.948	47.899	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.806	0.888	48.653	0.029	0.029	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.003	0.000	50.702	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.002	0.006	53.612	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.067	-0.018	54.946	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.060	0.027	57.367	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.032	-0.006	53.681	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.014	-0.001	56.774	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.868	-0.943	59.259	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.041	0.025	60.704	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.035	-0.017	56.708	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.012	-0.003	60.376	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.880	-0.940	63.542	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.056	-0.039	61.922	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.027	-0.009	61.361	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.013	0.025	64.413	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.869	-0.930	67.677	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.128	-0.069	65.595	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	THR	0	-0.036	-0.037	66.826	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.006	-0.004	69.423	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.038	-0.022	71.192	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.793	-0.861	70.182	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.001	-0.007	72.319	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.006	-0.002	75.032	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.844	-0.913	74.075	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.789	0.885	72.272	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.030	-0.015	77.653	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.094	-0.061	79.880	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.080	-0.054	79.148	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.778	-0.871	79.983	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.008	0.006	81.986	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.069	-0.068	82.480	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.031	-0.001	80.831	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	GLY	0	-0.004	0.011	84.962	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.013	-0.023	84.380	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.013	0.007	84.754	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.945	0.985	88.167	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.028	-0.025	91.967	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	PHE	0	0.012	-0.013	94.220	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	ASN	0	-0.015	0.002	97.101	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	ASN	0	0.017	-0.020	100.092	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.009	0.006	101.150	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.006	0.012	105.917	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.010	-0.007	108.865	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	THR	0	0.005	-0.006	111.602	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	ASN	0	0.014	0.012	114.273	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.812	0.911	116.482	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.012	-0.010	115.747	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	GLN	0	0.003	0.013	120.423	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	CYS	0	-0.028	-0.012	120.629	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.028	-0.033	122.876	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.038	0.038	123.076	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.009	-0.007	123.950	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	PHE	0	-0.004	0.014	117.813	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	THR	0	0.022	-0.010	123.777	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	PRO	0	0.060	0.019	123.991	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.018	-0.009	123.914	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	ASN	0	-0.034	-0.012	121.659	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.040	0.032	119.180	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.825	-0.888	117.205	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.032	-0.026	116.768	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.007	-0.003	111.839	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.019	-0.008	115.574	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.006	0.016	118.386	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	GLY	0	-0.018	-0.005	118.607	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	THR	0	0.012	0.001	119.025	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.843	-0.906	111.835	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.009	-0.009	113.832	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	GLY	0	-0.001	-0.002	111.032	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.826	0.899	106.376	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	152	PHE	0	0.017	0.006	104.486	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	THR	0	0.018	0.021	98.513	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.003	0.014	98.305	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.011	-0.023	92.258	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	PRO	0	-0.042	0.010	93.385	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.871	0.920	88.714	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	SER	0	0.022	0.017	88.209	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.005	-0.016	87.550	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.038	-0.026	90.131	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.028	-0.025	92.995	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	MET	0	0.012	0.008	94.780	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	PHE	0	0.015	0.011	96.527	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.010	0.010	100.421	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.002	-0.007	102.951	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.069	-0.063	105.652	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.028	0.032	108.106	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.808	-0.865	110.700	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	ILE	0	0.006	-0.010	113.116	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.006	0.014	116.096	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.026	0.000	118.939	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.023	-0.015	121.932	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.808	0.889	125.760	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	MET	0	0.002	0.001	128.689	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.813	-0.882	131.676	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.046	0.041	130.518	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.013	0.006	126.724	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.023	-0.016	121.307	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.008	0.001	119.764	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.003	-0.001	115.842	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.013	-0.002	114.785	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.011	0.008	106.884	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.018	-0.007	110.137	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.855	0.900	101.831	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.908	-0.974	104.459	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.015	0.002	104.272	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.851	-0.873	105.906	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	SER	0	0.001	-0.014	108.454	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.805	0.880	111.731	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	PRO	0	-0.016	-0.006	111.491	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	CYS	0	-0.015	0.000	107.798	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	ALA	0	-0.027	-0.013	109.739	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	ILE	0	0.015	0.002	111.814	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.052	-0.034	115.046	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	TYR	0	0.028	0.004	117.075	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.017	0.004	119.825	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	TYR	0	-0.076	-0.063	122.150	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.018	-0.001	125.018	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	SER	0	0.085	0.043	127.529	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.020	0.007	130.050	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.026	0.014	128.121	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	PRO	0	-0.022	-0.022	123.502	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.027	-0.012	122.982	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.016	0.006	115.273	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	CYS	0	-0.063	-0.012	118.653	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	SER	0	0.035	-0.018	113.987	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.048	-0.004	110.605	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.885	0.946	106.966	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	THR	0	0.042	0.017	106.945	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	SER	0	-0.024	-0.019	103.080	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	ILE	0	-0.001	0.019	102.141	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	THR	0	0.015	-0.008	98.158	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	ASN	0	-0.020	-0.012	95.911	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	THR	0	0.008	-0.015	96.231	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.000	0.003	92.439	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.018	0.007	87.285	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	THR	0	0.036	0.011	90.763	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	PRO	0	-0.041	-0.025	92.917	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.023	0.004	96.087	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	THR	0	-0.010	-0.013	99.286	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	TYR	0	0.008	0.002	100.730	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.011	0.000	105.934	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.004	0.008	109.411	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.836	0.919	112.302	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	VAL	0	0.041	0.004	115.945	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.048	0.019	119.012	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.012	0.016	122.759	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.008	-0.010	124.923	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.920	-0.971	126.674	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.048	-0.017	128.962	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.007	0.009	129.586	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	VAL	0	0.001	-0.006	127.021	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.025	-0.007	122.854	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	TRP	0	0.018	0.024	123.761	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	VAL	0	0.020	0.006	117.400	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ASN	0	-0.059	-0.039	115.557	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.016	0.007	119.781	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.023	0.000	123.531	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	SER	0	-0.024	-0.017	127.001	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.025	-0.032	129.065	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.044	0.029	126.280	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	ASN	0	-0.018	-0.005	126.024	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.808	-0.889	122.559	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	ILE	0	0.004	0.011	121.579	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.022	-0.024	122.802	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	GLY	0	-0.010	0.003	124.870	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	ILE	0	-0.046	-0.012	119.012	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	THR	0	0.039	0.013	116.249	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	ASN	0	-0.013	-0.001	117.270	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	THR	0	-0.016	-0.037	111.009	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	SER	0	0.032	0.037	113.913	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	ASN	0	-0.012	-0.009	108.738	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	VAL	0	0.032	0.024	106.943	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.046	-0.010	103.958	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	PHE	0	0.022	0.001	101.026	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	LEU	0	-0.002	-0.002	97.765	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.749	-0.832	93.110	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	VAL	0	-0.052	-0.033	96.100	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	ILE	0	0.016	0.007	91.519	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	PRO	0	-0.004	0.010	94.796	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	GLN	0	-0.011	-0.018	92.849	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	THR	0	-0.012	-0.012	96.479	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	ASN	0	0.000	0.010	98.704	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.007	0.012	101.765	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)