FMO DATABASE

FMODB ID: 669MZ

Calculation Name: 4JG5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JG5

Chain ID: A

ChEMBL ID:

UniProt ID: A6LHQ6

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	336
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4843510.429261
FMO2-HF: Nuclear repulsion	4714246.727141
FMO2-HF: Total energy	-129263.70212
FMO2-MP2: Total energy	-129644.29057

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:29:PRO)

Summations of interaction energy for fragment #1(A:29:PRO)

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.
-6.525	-3.573	0.105	-1.061	-1.995	0

Interaction energy analysis for fragmet #1(A:29:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.007

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].
3	A	31	GLU	-1	-0.913	-0.956	2.944	-4.866	-2.002	0.106	-1.042	-1.926
4	A	32	GLY	0	-0.027	-0.018	4.407	0.455	0.543	-0.001	-0.019	-0.069
5	A	33	ALA	0	0.014	0.034	7.580	0.371	0.371	0.000	0.000	0.000
6	A	34	LYS	1	0.899	0.954	9.416	0.899	0.899	0.000	0.000	0.000
7	A	35	LEU	0	-0.010	0.001	11.992	0.085	0.085	0.000	0.000	0.000
8	A	36	SER	0	-0.015	0.012	15.515	-0.003	-0.003	0.000	0.000	0.000
9	A	37	VAL	0	-0.003	-0.014	18.596	0.019	0.019	0.000	0.000	0.000
10	A	38	ALA	0	0.004	0.022	21.680	0.009	0.009	0.000	0.000	0.000
11	A	39	VAL	0	-0.003	-0.008	24.955	0.004	0.004	0.000	0.000	0.000
12	A	40	LYS	1	0.930	0.945	27.560	0.132	0.132	0.000	0.000	0.000
13	A	41	ALA	0	0.058	0.048	31.301	-0.001	-0.001	0.000	0.000	0.000
14	A	42	SER	0	-0.064	-0.056	33.385	0.002	0.002	0.000	0.000	0.000
15	A	43	GLY	0	0.000	0.014	35.746	0.004	0.004	0.000	0.000	0.000
16	A	44	THR	0	0.006	0.003	39.337	0.001	0.001	0.000	0.000	0.000
17	A	45	ALA	0	0.060	0.030	40.479	-0.005	-0.005	0.000	0.000	0.000
18	A	46	THR	0	-0.022	-0.017	41.297	-0.003	-0.003	0.000	0.000	0.000
19	A	47	LYS	1	0.911	0.966	37.336	0.110	0.110	0.000	0.000	0.000
20	A	48	ALA	0	0.008	-0.004	42.262	0.001	0.001	0.000	0.000	0.000
21	A	49	TYR	0	0.001	0.007	45.735	-0.001	-0.001	0.000	0.000	0.000
22	A	50	ASN	0	0.037	-0.009	47.856	0.005	0.005	0.000	0.000	0.000
23	A	51	PRO	0	0.024	0.015	48.571	-0.002	-0.002	0.000	0.000	0.000
24	A	52	ASN	0	-0.016	0.001	50.430	0.002	0.002	0.000	0.000	0.000
25	A	53	ASP	-1	-0.868	-0.942	46.253	-0.067	-0.067	0.000	0.000	0.000
26	A	54	VAL	0	-0.052	-0.015	45.776	-0.004	-0.004	0.000	0.000	0.000
27	A	55	ASN	0	-0.072	-0.036	45.459	0.006	0.006	0.000	0.000	0.000
28	A	56	GLU	-1	-0.780	-0.887	39.555	-0.093	-0.093	0.000	0.000	0.000
29	A	57	LEU	0	-0.016	-0.001	43.436	0.002	0.002	0.000	0.000	0.000
30	A	58	GLU	-1	-0.842	-0.928	40.912	-0.086	-0.086	0.000	0.000	0.000
31	A	59	GLY	0	0.051	0.007	38.502	0.003	0.003	0.000	0.000	0.000
32	A	60	GLU	-1	-0.710	-0.790	37.256	-0.078	-0.078	0.000	0.000	0.000
33	A	61	ALA	0	0.022	0.030	35.848	-0.004	-0.004	0.000	0.000	0.000
34	A	62	TYR	0	-0.078	-0.020	34.085	-0.006	-0.006	0.000	0.000	0.000
35	A	63	ILE	0	-0.051	-0.025	27.899	-0.003	-0.003	0.000	0.000	0.000
36	A	64	ASN	0	-0.015	-0.028	29.629	-0.004	-0.004	0.000	0.000	0.000
37	A	65	ASN	0	-0.026	-0.009	24.692	-0.008	-0.008	0.000	0.000	0.000
38	A	66	LEU	0	0.046	0.036	22.860	0.009	0.009	0.000	0.000	0.000
39	A	67	ALA	0	-0.001	-0.013	20.592	-0.011	-0.011	0.000	0.000	0.000
40	A	68	VAL	0	0.004	0.015	17.560	0.015	0.015	0.000	0.000	0.000
41	A	69	VAL	0	0.006	0.003	17.052	-0.031	-0.031	0.000	0.000	0.000
42	A	70	VAL	0	0.011	0.007	14.078	0.021	0.021	0.000	0.000	0.000
43	A	71	PHE	0	0.027	0.016	14.509	-0.024	-0.024	0.000	0.000	0.000
44	A	72	ASN	0	0.102	0.045	14.396	-0.012	-0.012	0.000	0.000	0.000
45	A	73	GLU	-1	-0.882	-0.957	15.966	-0.171	-0.171	0.000	0.000	0.000
46	A	74	THR	0	-0.031	-0.037	19.284	0.009	0.009	0.000	0.000	0.000
47	A	75	GLY	0	0.026	0.020	19.005	0.018	0.018	0.000	0.000	0.000
48	A	76	THR	0	-0.057	-0.020	16.892	0.019	0.019	0.000	0.000	0.000
49	A	77	GLU	-1	-0.906	-0.968	10.272	-0.331	-0.331	0.000	0.000	0.000
50	A	78	LEU	0	0.000	0.012	12.741	-0.019	-0.019	0.000	0.000	0.000
51	A	79	LEU	0	-0.051	-0.039	10.291	-0.019	-0.019	0.000	0.000	0.000
52	A	80	GLY	0	0.023	0.019	9.693	-0.207	-0.207	0.000	0.000	0.000
53	A	81	TYR	0	-0.007	-0.009	11.857	0.099	0.099	0.000	0.000	0.000
54	A	82	LYS	1	0.900	0.963	13.566	0.389	0.389	0.000	0.000	0.000
55	A	83	TRP	0	-0.005	0.010	16.094	0.029	0.029	0.000	0.000	0.000
56	A	84	GLU	-1	-0.926	-0.976	18.984	-0.311	-0.311	0.000	0.000	0.000
57	A	85	ALA	0	-0.015	-0.003	21.231	0.012	0.012	0.000	0.000	0.000
58	A	86	LEU	0	0.000	-0.004	23.760	-0.010	-0.010	0.000	0.000	0.000
59	A	87	SER	0	-0.036	-0.031	26.878	0.017	0.017	0.000	0.000	0.000
60	A	88	GLY	0	-0.012	-0.009	30.137	-0.005	-0.005	0.000	0.000	0.000
61	A	89	ALA	0	0.009	0.024	29.264	-0.001	-0.001	0.000	0.000	0.000
62	A	90	GLU	-1	-0.858	-0.944	31.340	-0.094	-0.094	0.000	0.000	0.000
63	A	91	HIS	0	-0.068	-0.027	33.883	-0.007	-0.007	0.000	0.000	0.000
64	A	92	SER	0	-0.086	-0.053	30.843	-0.004	-0.004	0.000	0.000	0.000
65	A	93	ALA	0	0.001	0.005	26.953	0.005	0.005	0.000	0.000	0.000
66	A	94	ILE	0	0.017	0.001	22.209	-0.004	-0.004	0.000	0.000	0.000
67	A	95	ILE	0	-0.014	0.010	18.610	0.008	0.008	0.000	0.000	0.000
68	A	96	ALA	0	0.035	0.010	18.304	-0.013	-0.013	0.000	0.000	0.000
69	A	97	ASP	-1	-0.932	-0.984	13.250	-0.591	-0.591	0.000	0.000	0.000
70	A	98	VAL	0	-0.031	-0.015	13.124	-0.039	-0.039	0.000	0.000	0.000
71	A	99	PRO	0	0.022	0.013	8.337	-0.032	-0.032	0.000	0.000	0.000
72	A	100	THR	0	-0.030	-0.023	9.542	0.220	0.220	0.000	0.000	0.000
73	A	101	THR	0	0.031	-0.004	5.481	-0.020	-0.020	0.000	0.000	0.000
74	A	102	LYS	1	0.858	0.944	6.685	0.278	0.278	0.000	0.000	0.000
75	A	103	ALA	0	0.069	0.053	9.228	0.042	0.042	0.000	0.000	0.000
76	A	104	VAL	0	-0.045	-0.035	12.258	0.108	0.108	0.000	0.000	0.000
77	A	105	ARG	1	0.922	0.977	14.694	0.195	0.195	0.000	0.000	0.000
78	A	106	ALA	0	-0.003	0.006	15.885	-0.008	-0.008	0.000	0.000	0.000
79	A	107	ARG	1	0.874	0.950	17.718	0.212	0.212	0.000	0.000	0.000
80	A	108	ILE	0	0.012	0.000	18.084	-0.021	-0.021	0.000	0.000	0.000
81	A	109	ILE	0	-0.025	-0.007	20.259	0.030	0.030	0.000	0.000	0.000
82	A	110	VAL	0	0.021	0.019	21.305	-0.024	-0.024	0.000	0.000	0.000
83	A	111	LEU	0	-0.022	-0.027	22.855	0.024	0.024	0.000	0.000	0.000
84	A	112	ALA	0	0.049	0.020	24.874	-0.015	-0.015	0.000	0.000	0.000
85	A	113	ASN	0	-0.027	-0.019	27.510	0.006	0.006	0.000	0.000	0.000
86	A	114	VAL	0	0.014	0.019	24.445	0.011	0.011	0.000	0.000	0.000
87	A	115	PRO	0	-0.008	-0.016	25.894	-0.003	-0.003	0.000	0.000	0.000
88	A	116	ARG	1	0.894	0.941	21.525	0.091	0.091	0.000	0.000	0.000
89	A	117	ASP	-1	-0.834	-0.916	21.045	-0.116	-0.116	0.000	0.000	0.000
90	A	118	LEU	0	-0.038	0.003	21.549	0.004	0.004	0.000	0.000	0.000
91	A	119	LEU	0	0.049	0.001	18.119	0.007	0.007	0.000	0.000	0.000
92	A	120	SER	0	-0.053	-0.023	16.668	-0.006	-0.006	0.000	0.000	0.000
93	A	121	THR	0	-0.014	-0.007	17.339	0.014	0.014	0.000	0.000	0.000
94	A	122	VAL	0	-0.041	0.004	17.497	0.019	0.019	0.000	0.000	0.000
95	A	123	SER	0	0.001	0.000	16.910	-0.006	-0.006	0.000	0.000	0.000
96	A	124	THR	0	-0.012	-0.011	17.027	-0.021	-0.021	0.000	0.000	0.000
97	A	125	TYR	0	-0.030	-0.026	19.673	-0.008	-0.008	0.000	0.000	0.000
98	A	126	ASP	-1	-0.850	-0.932	21.691	-0.094	-0.094	0.000	0.000	0.000
99	A	127	GLU	-1	-0.890	-0.929	22.701	-0.083	-0.083	0.000	0.000	0.000
100	A	128	PHE	0	0.036	0.015	21.751	0.002	0.002	0.000	0.000	0.000
101	A	129	GLN	0	-0.009	-0.019	23.856	0.004	0.004	0.000	0.000	0.000
102	A	130	THR	0	-0.095	-0.047	27.010	0.009	0.009	0.000	0.000	0.000
103	A	131	ARG	1	0.779	0.892	21.945	0.113	0.113	0.000	0.000	0.000
104	A	132	LEU	0	0.009	-0.009	28.511	-0.003	-0.003	0.000	0.000	0.000
105	A	133	VAL	0	-0.023	-0.007	31.134	0.000	0.000	0.000	0.000	0.000
106	A	134	ASP	-1	-0.821	-0.912	32.718	-0.050	-0.050	0.000	0.000	0.000
107	A	135	LEU	0	0.020	0.006	35.843	-0.004	-0.004	0.000	0.000	0.000
108	A	136	SER	0	-0.053	-0.024	37.578	-0.001	-0.001	0.000	0.000	0.000
109	A	137	SER	0	-0.059	-0.029	33.363	-0.002	-0.002	0.000	0.000	0.000
110	A	138	GLN	0	-0.037	-0.016	33.532	-0.008	-0.008	0.000	0.000	0.000
111	A	139	SER	0	0.005	-0.006	37.239	0.005	0.005	0.000	0.000	0.000
112	A	140	GLN	0	0.017	0.005	38.712	-0.001	-0.001	0.000	0.000	0.000
113	A	141	THR	0	-0.009	0.001	37.292	-0.002	-0.002	0.000	0.000	0.000
114	A	142	ASN	0	-0.025	-0.010	32.286	-0.013	-0.013	0.000	0.000	0.000
115	A	143	LEU	0	0.030	0.034	34.501	0.005	0.005	0.000	0.000	0.000
116	A	144	THR	0	-0.016	-0.011	29.762	-0.005	-0.005	0.000	0.000	0.000
117	A	145	MET	0	-0.044	-0.018	30.410	0.007	0.007	0.000	0.000	0.000
118	A	146	SER	0	-0.020	-0.046	27.853	-0.009	-0.009	0.000	0.000	0.000
119	A	147	SER	0	0.020	0.019	25.908	0.005	0.005	0.000	0.000	0.000
120	A	148	GLN	0	-0.047	-0.005	27.796	0.009	0.009	0.000	0.000	0.000
121	A	149	VAL	0	-0.012	0.001	23.840	-0.016	-0.016	0.000	0.000	0.000
122	A	150	ILE	0	0.004	0.007	23.033	0.010	0.010	0.000	0.000	0.000
123	A	151	VAL	0	-0.031	-0.014	22.394	-0.017	-0.017	0.000	0.000	0.000
124	A	152	THR	0	-0.033	-0.027	19.680	0.009	0.009	0.000	0.000	0.000
125	A	153	LYS	1	0.879	0.925	22.221	0.188	0.188	0.000	0.000	0.000
126	A	154	SER	0	-0.025	-0.023	21.574	0.015	0.015	0.000	0.000	0.000
127	A	155	ALA	0	-0.067	-0.020	16.435	-0.005	-0.005	0.000	0.000	0.000
128	A	156	LEU	0	0.013	0.008	14.154	0.019	0.019	0.000	0.000	0.000
129	A	157	SER	0	-0.013	-0.021	14.930	-0.021	-0.021	0.000	0.000	0.000
130	A	158	GLU	-1	-0.974	-1.009	10.228	-0.896	-0.896	0.000	0.000	0.000
131	A	159	GLU	-1	-0.956	-0.967	10.425	-0.877	-0.877	0.000	0.000	0.000
132	A	160	ASP	-1	-0.865	-0.911	12.716	-0.632	-0.632	0.000	0.000	0.000
133	A	161	ASN	0	-0.034	-0.004	13.881	0.145	0.145	0.000	0.000	0.000
134	A	162	TYR	0	-0.031	-0.049	17.101	0.006	0.006	0.000	0.000	0.000
135	A	163	LEU	0	0.022	0.006	20.290	0.014	0.014	0.000	0.000	0.000
136	A	164	GLY	0	0.025	0.022	22.841	-0.002	-0.002	0.000	0.000	0.000
137	A	165	TYR	0	0.013	0.000	22.006	0.005	0.005	0.000	0.000	0.000
138	A	166	THR	0	0.029	0.008	26.452	0.001	0.001	0.000	0.000	0.000
139	A	167	ASP	-1	-0.946	-0.973	29.066	-0.171	-0.171	0.000	0.000	0.000
140	A	168	LEU	0	-0.038	-0.009	23.124	0.001	0.001	0.000	0.000	0.000
141	A	169	GLY	0	-0.012	-0.002	27.245	0.000	0.000	0.000	0.000	0.000
142	A	170	ASP	-1	-0.883	-0.962	27.627	-0.203	-0.203	0.000	0.000	0.000
143	A	171	GLN	0	-0.069	-0.027	23.494	-0.011	-0.011	0.000	0.000	0.000
144	A	172	ASN	0	-0.083	-0.042	22.543	-0.046	-0.046	0.000	0.000	0.000
145	A	173	VAL	0	0.056	0.015	19.264	0.008	0.008	0.000	0.000	0.000
146	A	174	ASP	-1	-0.813	-0.903	22.252	-0.233	-0.233	0.000	0.000	0.000
147	A	175	GLY	0	0.052	0.035	25.351	0.019	0.019	0.000	0.000	0.000
148	A	176	ILE	0	-0.073	-0.025	24.840	0.018	0.018	0.000	0.000	0.000
149	A	177	SER	0	0.018	0.003	26.300	-0.015	-0.015	0.000	0.000	0.000
150	A	178	ASP	-1	-0.951	-0.966	28.604	-0.150	-0.150	0.000	0.000	0.000
151	A	179	PRO	0	-0.066	-0.036	28.102	-0.008	-0.008	0.000	0.000	0.000
152	A	180	ILE	0	0.010	0.001	24.593	0.010	0.010	0.000	0.000	0.000
153	A	181	LEU	0	-0.013	-0.012	27.891	0.006	0.006	0.000	0.000	0.000
154	A	182	LEU	0	-0.027	-0.015	26.711	-0.004	-0.004	0.000	0.000	0.000
155	A	183	THR	0	0.037	0.013	30.633	0.010	0.010	0.000	0.000	0.000
156	A	184	ARG	1	0.827	0.906	32.985	0.094	0.094	0.000	0.000	0.000
157	A	185	VAL	0	0.002	0.005	32.569	0.002	0.002	0.000	0.000	0.000
158	A	186	ALA	0	0.026	0.009	35.500	0.005	0.005	0.000	0.000	0.000
159	A	187	ALA	0	-0.020	0.002	38.646	-0.003	-0.003	0.000	0.000	0.000
160	A	188	ARG	1	0.774	0.867	42.146	0.066	0.066	0.000	0.000	0.000
161	A	189	ILE	0	-0.024	-0.003	44.852	0.001	0.001	0.000	0.000	0.000
162	A	190	ASP	-1	-0.744	-0.870	48.478	-0.056	-0.056	0.000	0.000	0.000
163	A	191	LEU	0	-0.026	-0.015	51.096	0.001	0.001	0.000	0.000	0.000
164	A	192	VAL	0	-0.022	-0.021	54.138	0.000	0.000	0.000	0.000	0.000
165	A	193	ASN	0	-0.011	-0.015	56.420	0.001	0.001	0.000	0.000	0.000
166	A	194	ILE	0	0.054	0.031	59.588	0.000	0.000	0.000	0.000	0.000
167	A	195	SER	0	-0.039	-0.019	62.626	0.000	0.000	0.000	0.000	0.000
168	A	196	THR	0	0.001	-0.002	66.296	0.000	0.000	0.000	0.000	0.000
169	A	197	ARG	1	0.887	0.947	66.098	0.030	0.030	0.000	0.000	0.000
170	A	198	PHE	0	0.026	0.018	71.325	0.000	0.000	0.000	0.000	0.000
171	A	199	ALA	0	-0.008	0.021	74.983	0.001	0.001	0.000	0.000	0.000
172	A	200	GLY	0	-0.030	-0.020	77.470	0.000	0.000	0.000	0.000	0.000
173	A	201	THR	0	0.004	-0.006	75.535	0.000	0.000	0.000	0.000	0.000
174	A	202	PRO	0	-0.032	-0.033	78.531	0.000	0.000	0.000	0.000	0.000
175	A	203	PHE	0	0.003	0.004	75.753	0.001	0.001	0.000	0.000	0.000
176	A	204	ALA	0	-0.023	-0.004	76.906	0.000	0.000	0.000	0.000	0.000
177	A	205	GLY	0	-0.033	-0.018	77.550	0.001	0.001	0.000	0.000	0.000
178	A	206	ARG	1	0.829	0.920	75.873	0.019	0.019	0.000	0.000	0.000
179	A	207	GLU	-1	-0.854	-0.937	71.914	-0.023	-0.023	0.000	0.000	0.000
180	A	208	VAL	0	-0.006	-0.004	67.247	0.001	0.001	0.000	0.000	0.000
181	A	209	ARG	1	0.870	0.939	66.467	0.021	0.021	0.000	0.000	0.000
182	A	210	ILE	0	0.001	-0.003	60.922	0.000	0.000	0.000	0.000	0.000
183	A	211	ASP	-1	-0.814	-0.898	63.048	-0.023	-0.023	0.000	0.000	0.000
184	A	212	ALA	0	0.008	-0.007	57.848	0.000	0.000	0.000	0.000	0.000
185	A	213	VAL	0	-0.028	-0.007	54.561	0.000	0.000	0.000	0.000	0.000
186	A	214	GLY	0	0.067	0.043	52.728	0.000	0.000	0.000	0.000	0.000
187	A	215	ILE	0	-0.026	-0.015	48.303	0.000	0.000	0.000	0.000	0.000
188	A	216	TYR	0	0.027	0.008	50.886	0.001	0.001	0.000	0.000	0.000
189	A	217	ASN	0	0.032	-0.005	49.236	-0.001	-0.001	0.000	0.000	0.000
190	A	218	MET	0	-0.003	0.006	45.120	-0.003	-0.003	0.000	0.000	0.000
191	A	219	LYS	1	0.882	0.953	41.129	0.052	0.052	0.000	0.000	0.000
192	A	220	THR	0	0.026	-0.008	40.647	-0.001	-0.001	0.000	0.000	0.000
193	A	221	LYS	1	0.868	0.929	35.737	0.053	0.053	0.000	0.000	0.000
194	A	222	SER	0	-0.005	-0.014	34.148	0.002	0.002	0.000	0.000	0.000
195	A	223	TYR	0	0.032	0.036	31.011	0.000	0.000	0.000	0.000	0.000
196	A	224	TYR	0	0.021	0.008	27.792	-0.002	-0.002	0.000	0.000	0.000
197	A	225	PHE	0	0.009	0.027	25.402	-0.007	-0.007	0.000	0.000	0.000
198	A	226	SER	0	0.012	0.013	29.564	0.009	0.009	0.000	0.000	0.000
199	A	227	GLU	-1	-0.885	-0.943	28.114	-0.130	-0.130	0.000	0.000	0.000
200	A	228	ALA	0	0.025	0.015	29.607	-0.008	-0.008	0.000	0.000	0.000
201	A	229	ASP	-1	-0.900	-0.954	32.220	-0.133	-0.133	0.000	0.000	0.000
202	A	230	TRP	0	-0.028	-0.017	33.093	0.005	0.005	0.000	0.000	0.000
203	A	231	GLY	0	-0.008	0.010	34.223	0.008	0.008	0.000	0.000	0.000
204	A	232	GLU	-1	-0.846	-0.923	35.528	-0.072	-0.072	0.000	0.000	0.000
205	A	233	THR	0	-0.038	-0.018	32.770	-0.004	-0.004	0.000	0.000	0.000
206	A	234	GLU	-1	-0.787	-0.868	35.228	-0.056	-0.056	0.000	0.000	0.000
207	A	235	ALA	0	0.026	0.028	35.939	-0.001	-0.001	0.000	0.000	0.000
208	A	236	PRO	0	0.016	-0.004	36.593	0.003	0.003	0.000	0.000	0.000
209	A	237	ASP	-1	-0.940	-0.971	37.463	-0.046	-0.046	0.000	0.000	0.000
210	A	238	ALA	0	0.006	0.000	40.461	-0.001	-0.001	0.000	0.000	0.000
211	A	239	VAL	0	-0.044	0.005	43.773	-0.001	-0.001	0.000	0.000	0.000
212	A	240	ARG	1	0.918	0.959	42.446	0.040	0.040	0.000	0.000	0.000
213	A	241	ASN	0	0.024	0.014	47.319	-0.003	-0.003	0.000	0.000	0.000
214	A	242	SER	0	-0.019	-0.018	48.399	0.000	0.000	0.000	0.000	0.000
215	A	243	GLU	-1	-0.952	-0.966	49.040	-0.030	-0.030	0.000	0.000	0.000
216	A	244	ASP	-1	-0.962	-0.981	51.099	-0.031	-0.031	0.000	0.000	0.000
217	A	245	THR	0	-0.028	-0.015	52.311	-0.001	-0.001	0.000	0.000	0.000
218	A	246	SER	0	-0.003	-0.025	54.622	0.000	0.000	0.000	0.000	0.000
219	A	247	PHE	0	-0.018	-0.012	56.128	-0.001	-0.001	0.000	0.000	0.000
220	A	248	GLU	-1	-0.949	-0.960	60.349	-0.027	-0.027	0.000	0.000	0.000
221	A	249	ASP	-1	-0.945	-0.976	63.496	-0.023	-0.023	0.000	0.000	0.000
222	A	250	LEU	0	-0.049	-0.015	60.492	-0.001	-0.001	0.000	0.000	0.000
223	A	251	LEU	0	-0.028	-0.020	64.557	0.001	0.001	0.000	0.000	0.000
224	A	252	VAL	0	-0.015	0.011	66.005	-0.001	-0.001	0.000	0.000	0.000
225	A	253	ASN	0	-0.004	-0.006	68.157	0.001	0.001	0.000	0.000	0.000
226	A	254	ASP	-1	-0.803	-0.909	69.889	-0.025	-0.025	0.000	0.000	0.000
227	A	255	GLY	0	-0.004	-0.009	70.266	0.000	0.000	0.000	0.000	0.000
228	A	256	THR	0	-0.039	0.001	65.337	0.000	0.000	0.000	0.000	0.000
229	A	257	SER	0	-0.033	-0.028	64.199	-0.001	-0.001	0.000	0.000	0.000
230	A	258	ILE	0	-0.036	-0.013	59.346	0.000	0.000	0.000	0.000	0.000
231	A	259	SER	0	-0.015	-0.011	59.457	-0.001	-0.001	0.000	0.000	0.000
232	A	260	ASN	0	0.018	-0.002	56.933	-0.001	-0.001	0.000	0.000	0.000
233	A	261	THR	0	-0.008	0.003	52.391	-0.001	-0.001	0.000	0.000	0.000
234	A	262	PRO	0	-0.045	-0.016	54.030	-0.001	-0.001	0.000	0.000	0.000
235	A	263	PHE	0	0.021	0.016	50.722	0.000	0.000	0.000	0.000	0.000
236	A	264	VAL	0	0.040	0.021	46.825	-0.001	-0.001	0.000	0.000	0.000
237	A	265	HIS	0	-0.037	-0.020	45.439	0.002	0.002	0.000	0.000	0.000
238	A	266	TYR	0	-0.028	-0.055	41.281	-0.001	-0.001	0.000	0.000	0.000
239	A	267	VAL	0	-0.013	-0.009	42.886	0.004	0.004	0.000	0.000	0.000
240	A	268	MET	0	-0.004	0.003	35.815	-0.005	-0.005	0.000	0.000	0.000
241	A	269	GLU	-1	-0.789	-0.909	39.104	-0.075	-0.075	0.000	0.000	0.000
242	A	270	ASN	0	-0.050	-0.040	41.050	0.002	0.002	0.000	0.000	0.000
243	A	271	MET	0	-0.077	-0.053	43.465	0.000	0.000	0.000	0.000	0.000
244	A	272	LYS	1	0.838	0.903	38.065	0.069	0.069	0.000	0.000	0.000
245	A	273	SER	0	-0.029	0.006	44.719	0.003	0.003	0.000	0.000	0.000
246	A	274	ASP	-1	-0.924	-0.959	46.253	-0.036	-0.036	0.000	0.000	0.000
247	A	275	ASP	-1	-0.952	-0.961	48.585	-0.033	-0.033	0.000	0.000	0.000
248	A	276	HIS	1	0.904	0.937	48.633	0.039	0.039	0.000	0.000	0.000
249	A	277	THR	0	0.036	0.026	47.334	0.001	0.001	0.000	0.000	0.000
250	A	278	MET	0	-0.053	-0.033	49.706	0.001	0.001	0.000	0.000	0.000
251	A	279	ILE	0	-0.013	0.011	52.633	-0.001	-0.001	0.000	0.000	0.000
252	A	280	ALA	0	0.029	0.005	54.742	0.001	0.001	0.000	0.000	0.000
253	A	281	VAL	0	0.009	-0.012	56.888	-0.001	-0.001	0.000	0.000	0.000
254	A	282	LYS	1	0.949	1.007	59.815	0.023	0.023	0.000	0.000	0.000
255	A	283	ALA	0	0.024	0.005	62.282	0.000	0.000	0.000	0.000	0.000
256	A	284	THR	0	-0.004	-0.007	65.360	0.001	0.001	0.000	0.000	0.000
257	A	285	LEU	0	-0.037	0.016	68.952	0.000	0.000	0.000	0.000	0.000
258	A	286	ARG	1	0.965	0.968	71.575	0.021	0.021	0.000	0.000	0.000
259	A	287	GLY	0	0.058	0.028	74.293	0.000	0.000	0.000	0.000	0.000
260	A	288	ASN	0	-0.009	-0.007	77.929	0.000	0.000	0.000	0.000	0.000
261	A	289	SER	0	-0.074	-0.037	81.310	0.001	0.001	0.000	0.000	0.000
262	A	290	SER	0	-0.004	0.002	83.848	0.001	0.001	0.000	0.000	0.000
263	A	291	TYR	0	-0.030	-0.028	79.805	0.000	0.000	0.000	0.000	0.000
264	A	292	GLN	0	-0.049	-0.049	77.461	0.000	0.000	0.000	0.000	0.000
265	A	293	ASP	-1	-0.869	-0.926	73.248	-0.019	-0.019	0.000	0.000	0.000
266	A	294	HIS	0	0.003	0.010	71.783	0.000	0.000	0.000	0.000	0.000
267	A	295	THR	0	-0.027	-0.045	66.700	0.000	0.000	0.000	0.000	0.000
268	A	296	LYS	1	0.826	0.917	66.387	0.023	0.023	0.000	0.000	0.000
269	A	297	ILE	0	-0.010	0.000	59.845	-0.001	-0.001	0.000	0.000	0.000
270	A	298	PHE	0	-0.016	0.002	61.938	0.000	0.000	0.000	0.000	0.000
271	A	299	THR	0	0.001	-0.012	57.301	-0.001	-0.001	0.000	0.000	0.000
272	A	300	ALA	0	0.050	0.026	57.228	0.001	0.001	0.000	0.000	0.000
273	A	301	VAL	0	-0.017	-0.003	52.752	-0.001	-0.001	0.000	0.000	0.000
274	A	302	ILE	0	0.023	0.010	50.561	0.000	0.000	0.000	0.000	0.000
275	A	303	ASN	0	-0.019	-0.033	48.989	0.000	0.000	0.000	0.000	0.000
276	A	304	ALA	0	0.026	0.012	52.073	-0.001	-0.001	0.000	0.000	0.000
277	A	305	GLY	0	0.012	0.007	54.360	0.000	0.000	0.000	0.000	0.000
278	A	306	GLY	0	0.040	0.023	51.703	0.000	0.000	0.000	0.000	0.000
279	A	307	LEU	0	-0.034	-0.028	49.033	0.000	0.000	0.000	0.000	0.000
280	A	308	GLN	0	-0.079	-0.039	52.644	0.000	0.000	0.000	0.000	0.000
281	A	309	ASN	0	-0.048	-0.021	54.910	0.002	0.002	0.000	0.000	0.000
282	A	310	GLY	0	-0.018	0.006	53.975	0.000	0.000	0.000	0.000	0.000
283	A	311	TYR	0	-0.015	-0.001	49.409	-0.001	-0.001	0.000	0.000	0.000
284	A	312	ASP	-1	-0.823	-0.920	44.202	-0.069	-0.069	0.000	0.000	0.000
285	A	313	HIS	0	-0.014	0.005	45.487	0.000	0.000	0.000	0.000	0.000
286	A	314	ASN	0	0.020	0.025	47.681	0.001	0.001	0.000	0.000	0.000
287	A	315	PHE	0	-0.011	-0.015	47.459	-0.001	-0.001	0.000	0.000	0.000
288	A	316	ILE	0	0.013	0.019	43.760	-0.001	-0.001	0.000	0.000	0.000
289	A	317	ARG	1	0.900	0.928	38.857	0.080	0.080	0.000	0.000	0.000
290	A	318	ARG	1	0.800	0.906	32.230	0.111	0.111	0.000	0.000	0.000
291	A	319	ASN	0	-0.022	-0.018	37.719	-0.001	-0.001	0.000	0.000	0.000
292	A	320	TYR	0	-0.015	0.000	39.711	0.000	0.000	0.000	0.000	0.000
293	A	321	VAL	0	0.012	0.014	43.570	0.001	0.001	0.000	0.000	0.000
294	A	322	TYR	0	-0.012	-0.025	45.200	0.001	0.001	0.000	0.000	0.000
295	A	323	ARG	1	0.858	0.919	49.601	0.056	0.056	0.000	0.000	0.000
296	A	324	LEU	0	0.011	0.000	52.407	0.001	0.001	0.000	0.000	0.000
297	A	325	ARG	1	0.922	0.962	55.486	0.041	0.041	0.000	0.000	0.000
298	A	326	ILE	0	0.039	0.016	58.016	0.000	0.000	0.000	0.000	0.000
299	A	327	TYR	0	-0.065	-0.045	61.447	0.000	0.000	0.000	0.000	0.000
300	A	328	PHE	0	0.050	0.037	63.804	0.000	0.000	0.000	0.000	0.000
301	A	329	ASP	-1	-0.854	-0.956	67.863	-0.026	-0.026	0.000	0.000	0.000
302	A	330	GLY	0	-0.022	-0.024	71.109	0.000	0.000	0.000	0.000	0.000
303	A	331	GLU	-1	-0.907	-0.943	71.161	-0.022	-0.022	0.000	0.000	0.000
304	A	332	SER	0	-0.056	-0.010	68.728	0.000	0.000	0.000	0.000	0.000
305	A	333	PHE	0	-0.031	-0.035	68.090	0.000	0.000	0.000	0.000	0.000
306	A	334	ASP	-1	-0.854	-0.922	72.462	-0.018	-0.018	0.000	0.000	0.000
307	A	335	ASN	0	-0.037	-0.018	75.869	0.000	0.000	0.000	0.000	0.000
308	A	336	ILE	0	0.028	0.019	74.982	0.001	0.001	0.000	0.000	0.000
309	A	337	PRO	0	0.010	0.000	79.522	0.000	0.000	0.000	0.000	0.000
310	A	338	VAL	0	0.017	0.022	82.247	0.000	0.000	0.000	0.000	0.000
311	A	339	THR	0	-0.022	-0.011	82.199	0.000	0.000	0.000	0.000	0.000
312	A	340	PRO	0	-0.027	0.001	84.075	0.000	0.000	0.000	0.000	0.000
313	A	348	PRO	0	-0.033	-0.040	70.235	0.000	0.000	0.000	0.000	0.000
314	A	349	GLU	-1	-0.943	-0.958	64.917	-0.018	-0.018	0.000	0.000	0.000
315	A	350	PRO	0	-0.043	-0.029	64.511	0.000	0.000	0.000	0.000	0.000
316	A	351	GLU	-1	-0.901	-0.941	64.957	-0.019	-0.019	0.000	0.000	0.000
317	A	352	VAL	0	-0.018	-0.016	60.328	-0.001	-0.001	0.000	0.000	0.000
318	A	353	ASP	-1	-0.838	-0.909	63.650	-0.024	-0.024	0.000	0.000	0.000
319	A	354	THR	0	0.008	-0.008	60.313	-0.001	-0.001	0.000	0.000	0.000
320	A	355	ASN	0	-0.082	-0.027	61.194	-0.002	-0.002	0.000	0.000	0.000
321	A	356	LEU	0	0.019	0.023	59.723	0.000	0.000	0.000	0.000	0.000
322	A	357	ASN	0	-0.001	-0.001	61.698	-0.001	-0.001	0.000	0.000	0.000
323	A	358	ILE	0	0.010	-0.014	56.243	0.000	0.000	0.000	0.000	0.000
324	A	359	ALA	0	-0.062	-0.024	59.138	0.000	0.000	0.000	0.000	0.000
325	A	360	VAL	0	-0.011	-0.011	52.424	0.000	0.000	0.000	0.000	0.000
326	A	361	GLN	0	-0.019	0.008	52.930	0.000	0.000	0.000	0.000	0.000
327	A	362	VAL	0	-0.009	0.007	47.869	-0.001	-0.001	0.000	0.000	0.000
328	A	363	VAL	0	-0.053	-0.026	48.062	0.000	0.000	0.000	0.000	0.000
329	A	364	GLY	0	0.045	0.020	44.665	-0.002	-0.002	0.000	0.000	0.000
330	A	365	TRP	0	-0.022	-0.016	40.815	0.003	0.003	0.000	0.000	0.000
331	A	366	GLY	0	-0.012	-0.007	40.951	-0.006	-0.006	0.000	0.000	0.000
332	A	367	PRO	0	0.033	0.028	39.369	0.005	0.005	0.000	0.000	0.000
333	A	368	VAL	0	0.009	-0.005	42.425	0.003	0.003	0.000	0.000	0.000
334	A	369	MET	0	-0.086	-0.048	42.850	-0.004	-0.004	0.000	0.000	0.000
335	A	370	GLN	0	0.047	0.028	36.456	-0.001	-0.001	0.000	0.000	0.000
336	A	371	HIS	0	0.010	0.009	36.025	0.007	0.007	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:PRO)