FMO DATABASE

FMODB ID: YNY92

Calculation Name: 3CAX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CAX

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U2Y3

Base Structure: X-ray

Registration Date: 2023-09-26

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	355
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5309271.125993
FMO2-HF: Nuclear repulsion	5163498.887455
FMO2-HF: Total energy	-145772.238538
FMO2-MP2: Total energy	-146199.592549

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:119:LEU)

Summations of interaction energy for fragment #1(A:119:LEU)

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.
-15.189	-5.323	6.944	-4.814	-11.997	-0.01

Interaction energy analysis for fragmet #1(A:119:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.001

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	121	GLU	-1	-0.863	-0.954	3.532	-3.806	-1.633	0.004	-1.061	-1.117	0.003
4	A	122	GLY	0	0.059	0.039	6.043	0.188	0.188	0.000	0.000	0.000	0.000
5	A	123	HIS	0	-0.001	0.005	2.714	-3.507	-0.942	1.358	-1.146	-2.777	-0.013
6	A	124	PRO	0	0.067	0.035	4.808	-0.314	-0.210	-0.001	-0.004	-0.099	0.000
7	A	125	LEU	0	-0.006	-0.006	2.300	-0.841	-0.098	2.166	-0.560	-2.349	-0.001
8	A	126	LYS	1	0.872	0.944	2.106	1.961	3.990	2.854	-1.488	-3.395	-0.004
9	A	127	THR	0	0.040	0.021	3.393	0.566	0.664	0.037	0.105	-0.240	0.000
10	A	128	LEU	0	-0.044	-0.003	6.375	0.237	0.237	0.000	0.000	0.000	0.000
11	A	129	TYR	0	-0.012	-0.010	3.276	-0.189	0.406	0.048	-0.131	-0.512	0.000
12	A	130	GLN	0	-0.094	-0.057	6.722	0.098	0.098	0.000	0.000	0.000	0.000
13	A	131	GLU	-1	-0.706	-0.812	8.785	-0.282	-0.282	0.000	0.000	0.000	0.000
14	A	132	ASN	0	0.034	-0.003	9.920	0.005	0.005	0.000	0.000	0.000	0.000
15	A	133	LYS	1	0.916	0.970	10.849	0.336	0.336	0.000	0.000	0.000	0.000
16	A	134	GLU	-1	-0.907	-0.962	12.572	-0.294	-0.294	0.000	0.000	0.000	0.000
17	A	135	ILE	0	-0.009	0.002	14.030	0.025	0.025	0.000	0.000	0.000	0.000
18	A	136	MET	0	-0.047	0.007	15.191	0.026	0.026	0.000	0.000	0.000	0.000
19	A	137	LYS	1	0.948	0.974	15.746	0.252	0.252	0.000	0.000	0.000	0.000
20	A	138	ASP	-1	-0.756	-0.815	18.984	-0.148	-0.148	0.000	0.000	0.000	0.000
21	A	139	ALA	0	-0.011	-0.002	20.115	0.010	0.010	0.000	0.000	0.000	0.000
22	A	140	GLU	-1	-0.933	-0.982	19.972	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	141	MET	0	-0.029	-0.012	23.026	0.007	0.007	0.000	0.000	0.000	0.000
24	A	142	LEU	0	0.018	0.017	24.598	0.003	0.003	0.000	0.000	0.000	0.000
25	A	143	ASN	0	0.027	-0.004	25.871	0.003	0.003	0.000	0.000	0.000	0.000
26	A	144	LEU	0	-0.043	-0.011	27.163	0.005	0.005	0.000	0.000	0.000	0.000
27	A	145	TYR	0	0.047	0.012	28.485	0.002	0.002	0.000	0.000	0.000	0.000
28	A	146	ALA	0	0.031	0.026	30.487	0.002	0.002	0.000	0.000	0.000	0.000
29	A	147	LYS	1	0.885	0.939	28.709	0.002	0.002	0.000	0.000	0.000	0.000
30	A	148	THR	0	0.005	-0.008	32.609	0.003	0.003	0.000	0.000	0.000	0.000
31	A	149	LEU	0	-0.010	0.028	34.804	0.001	0.001	0.000	0.000	0.000	0.000
32	A	150	ALA	0	-0.012	-0.008	36.568	0.001	0.001	0.000	0.000	0.000	0.000
33	A	151	THR	0	-0.071	-0.016	37.661	0.002	0.002	0.000	0.000	0.000	0.000
34	A	152	THR	0	-0.010	-0.009	38.442	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	153	LYS	1	0.933	0.971	41.119	0.022	0.022	0.000	0.000	0.000	0.000
36	A	154	ASP	-1	-0.871	-0.952	43.532	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	155	GLU	-1	-0.859	-0.942	43.202	-0.032	-0.032	0.000	0.000	0.000	0.000
38	A	156	ARG	1	0.966	0.993	41.295	0.048	0.048	0.000	0.000	0.000	0.000
39	A	157	MET	0	-0.056	-0.033	39.759	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	158	ARG	1	0.904	0.939	38.516	0.025	0.025	0.000	0.000	0.000	0.000
41	A	159	GLU	-1	-0.895	-0.955	38.365	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	160	GLU	-1	-0.976	-0.969	35.616	-0.070	-0.070	0.000	0.000	0.000	0.000
43	A	161	ILE	0	-0.032	-0.029	33.730	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	162	LEU	0	-0.024	-0.021	33.428	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	163	GLY	0	0.053	0.041	34.021	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	164	VAL	0	0.015	0.009	28.819	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	165	LEU	0	-0.040	-0.029	29.311	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	166	GLU	-1	-0.867	-0.942	29.719	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	167	GLU	-1	-0.944	-0.963	27.648	-0.114	-0.114	0.000	0.000	0.000	0.000
50	A	168	ILE	0	-0.021	-0.008	24.282	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	169	VAL	0	-0.005	-0.006	24.892	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	170	SER	0	-0.070	-0.038	26.325	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	171	SER	0	0.042	0.021	21.543	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	172	LEU	0	0.024	0.004	20.731	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	173	ARG	1	0.896	0.957	22.255	0.081	0.081	0.000	0.000	0.000	0.000
56	A	174	MET	0	-0.026	-0.017	20.733	0.001	0.001	0.000	0.000	0.000	0.000
57	A	175	VAL	0	0.020	0.034	16.938	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	176	GLY	0	0.008	-0.008	18.145	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	177	PHE	0	-0.019	-0.016	20.249	0.007	0.007	0.000	0.000	0.000	0.000
60	A	178	THR	0	0.030	0.022	16.572	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	179	HIS	1	0.815	0.898	10.452	0.162	0.162	0.000	0.000	0.000	0.000
62	A	180	TYR	0	-0.014	-0.022	14.336	0.010	0.010	0.000	0.000	0.000	0.000
63	A	181	ASN	0	0.029	0.026	16.737	0.032	0.032	0.000	0.000	0.000	0.000
64	A	182	ARG	1	0.847	0.895	10.467	0.424	0.424	0.000	0.000	0.000	0.000
65	A	183	GLH	0	-0.076	-0.043	11.624	0.018	0.018	0.000	0.000	0.000	0.000
66	A	184	GLU	-1	-0.699	-0.834	14.357	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	185	MET	0	-0.019	-0.003	17.700	0.020	0.020	0.000	0.000	0.000	0.000
68	A	186	LEU	0	-0.031	-0.009	13.433	0.008	0.008	0.000	0.000	0.000	0.000
69	A	187	ILE	0	-0.012	-0.011	9.649	0.019	0.019	0.000	0.000	0.000	0.000
70	A	188	PHE	0	-0.044	-0.019	13.384	0.048	0.048	0.000	0.000	0.000	0.000
71	A	189	PRO	0	0.078	0.048	16.107	0.030	0.030	0.000	0.000	0.000	0.000
72	A	190	TYR	0	-0.033	-0.061	13.504	0.007	0.007	0.000	0.000	0.000	0.000
73	A	191	ILE	0	-0.046	-0.021	13.315	0.046	0.046	0.000	0.000	0.000	0.000
74	A	192	GLU	-1	-0.892	-0.958	15.852	0.076	0.076	0.000	0.000	0.000	0.000
75	A	193	ARG	1	0.888	0.956	18.679	-0.067	-0.067	0.000	0.000	0.000	0.000
76	A	194	ARG	1	0.826	0.909	13.395	-0.296	-0.296	0.000	0.000	0.000	0.000
77	A	195	GLY	0	0.049	0.039	18.713	0.020	0.020	0.000	0.000	0.000	0.000
78	A	196	LEU	0	-0.052	-0.033	15.468	0.002	0.002	0.000	0.000	0.000	0.000
79	A	197	THR	0	0.087	0.033	19.154	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	198	VAL	0	0.011	0.002	21.133	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	199	ILE	0	-0.020	-0.002	15.502	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	200	ALA	0	0.053	0.037	18.294	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	201	THR	0	0.029	0.008	19.170	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	202	VAL	0	-0.054	-0.017	20.693	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	203	LEU	0	-0.030	-0.027	14.924	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	204	TRP	0	0.035	0.012	19.220	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	205	THR	0	-0.017	-0.009	21.343	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	206	LYS	1	0.970	0.985	21.012	-0.112	-0.112	0.000	0.000	0.000	0.000
89	A	207	HIS	1	0.773	0.870	16.144	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	208	ASP	-1	-0.816	-0.901	21.184	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	209	GLU	-1	-0.982	-0.982	24.780	0.040	0.040	0.000	0.000	0.000	0.000
92	A	210	ILE	0	-0.010	0.002	20.361	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	211	ARG	1	0.759	0.852	20.638	0.033	0.033	0.000	0.000	0.000	0.000
94	A	212	ALA	0	-0.050	-0.024	25.033	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	213	MET	0	-0.033	0.000	25.970	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	214	ILE	0	0.027	0.013	22.633	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	215	LYS	1	0.920	0.961	27.169	0.030	0.030	0.000	0.000	0.000	0.000
98	A	216	GLN	0	-0.004	-0.018	30.014	0.000	0.000	0.000	0.000	0.000	0.000
99	A	217	LEU	0	0.030	0.027	27.838	0.000	0.000	0.000	0.000	0.000	0.000
100	A	218	ALA	0	0.024	0.007	30.167	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	219	GLU	-1	-0.907	-0.935	31.969	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	220	LEU	0	-0.009	-0.012	34.415	0.001	0.001	0.000	0.000	0.000	0.000
103	A	221	LEU	0	0.003	0.017	32.101	0.001	0.001	0.000	0.000	0.000	0.000
104	A	222	ARG	1	0.845	0.918	35.695	0.039	0.039	0.000	0.000	0.000	0.000
105	A	223	LYS	1	0.883	0.941	37.558	0.024	0.024	0.000	0.000	0.000	0.000
106	A	224	ARG	1	0.871	0.931	37.074	0.050	0.050	0.000	0.000	0.000	0.000
107	A	225	GLU	-1	-0.935	-0.962	40.915	-0.035	-0.035	0.000	0.000	0.000	0.000
108	A	226	GLU	-1	-0.979	-0.985	43.977	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	227	MET	0	-0.082	-0.019	40.561	0.003	0.003	0.000	0.000	0.000	0.000
110	A	228	PRO	0	0.013	0.005	45.830	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	229	TRP	0	0.090	0.027	39.813	0.000	0.000	0.000	0.000	0.000	0.000
112	A	230	GLU	-1	-0.915	-0.968	42.842	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	231	GLU	-1	-0.863	-0.925	42.900	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	232	PHE	0	0.032	0.004	36.474	0.001	0.001	0.000	0.000	0.000	0.000
115	A	233	VAL	0	0.003	0.006	38.270	0.000	0.000	0.000	0.000	0.000	0.000
116	A	234	GLU	-1	-0.881	-0.945	37.480	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	235	LYS	1	0.824	0.912	37.498	0.011	0.011	0.000	0.000	0.000	0.000
118	A	236	PHE	0	-0.024	-0.017	31.058	0.001	0.001	0.000	0.000	0.000	0.000
119	A	237	LYS	1	0.982	0.992	33.032	0.001	0.001	0.000	0.000	0.000	0.000
120	A	238	ALA	0	-0.017	-0.002	32.486	0.003	0.003	0.000	0.000	0.000	0.000
121	A	239	LYS	1	0.904	0.963	30.642	0.002	0.002	0.000	0.000	0.000	0.000
122	A	240	ALA	0	0.021	-0.003	28.913	0.000	0.000	0.000	0.000	0.000	0.000
123	A	241	GLY	0	0.006	0.010	27.647	0.001	0.001	0.000	0.000	0.000	0.000
124	A	242	GLU	-1	-0.931	-0.972	27.402	0.021	0.021	0.000	0.000	0.000	0.000
125	A	243	VAL	0	-0.003	-0.020	24.543	0.006	0.006	0.000	0.000	0.000	0.000
126	A	244	ALA	0	0.015	0.010	23.254	0.001	0.001	0.000	0.000	0.000	0.000
127	A	245	PHE	0	0.001	0.012	22.315	0.008	0.008	0.000	0.000	0.000	0.000
128	A	246	ALA	0	0.024	0.001	22.160	0.013	0.013	0.000	0.000	0.000	0.000
129	A	247	LEU	0	-0.025	-0.016	19.350	0.008	0.008	0.000	0.000	0.000	0.000
130	A	248	SER	0	0.008	-0.022	17.882	0.004	0.004	0.000	0.000	0.000	0.000
131	A	249	ASP	-1	-0.860	-0.923	17.597	0.155	0.155	0.000	0.000	0.000	0.000
132	A	250	MET	0	-0.046	-0.005	16.028	0.039	0.039	0.000	0.000	0.000	0.000
133	A	251	VAL	0	0.027	0.020	12.514	0.030	0.030	0.000	0.000	0.000	0.000
134	A	252	PHE	0	-0.007	0.000	12.690	0.064	0.064	0.000	0.000	0.000	0.000
135	A	253	ARG	1	0.910	0.933	13.446	-0.088	-0.088	0.000	0.000	0.000	0.000
136	A	254	GLU	-1	-0.762	-0.869	11.156	0.091	0.091	0.000	0.000	0.000	0.000
137	A	255	ASN	0	0.015	0.001	8.638	0.047	0.047	0.000	0.000	0.000	0.000
138	A	256	ASN	0	-0.071	-0.033	8.621	0.249	0.249	0.000	0.000	0.000	0.000
139	A	257	ILE	0	0.001	0.020	11.178	0.044	0.044	0.000	0.000	0.000	0.000
140	A	258	PHE	0	-0.002	0.003	11.340	0.060	0.060	0.000	0.000	0.000	0.000
141	A	259	TYR	0	0.013	-0.034	5.704	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	260	PRO	0	-0.005	-0.002	6.484	0.214	0.214	0.000	0.000	0.000	0.000
143	A	261	THR	0	0.023	0.006	7.730	0.070	0.070	0.000	0.000	0.000	0.000
144	A	262	LEU	0	-0.028	-0.015	7.361	0.016	0.016	0.000	0.000	0.000	0.000
145	A	263	LYS	1	0.919	0.958	2.385	-10.469	-8.910	0.478	-0.529	-1.508	0.005
146	A	264	ALA	0	-0.042	-0.009	5.646	0.163	0.163	0.000	0.000	0.000	0.000
147	A	265	LEU	0	-0.042	-0.012	8.840	-0.107	-0.107	0.000	0.000	0.000	0.000
148	A	266	LEU	0	-0.041	-0.007	8.057	-0.089	-0.089	0.000	0.000	0.000	0.000
149	A	267	SER	0	-0.025	-0.030	8.191	0.134	0.134	0.000	0.000	0.000	0.000
150	A	268	GLU	-1	-0.908	-0.978	7.290	0.122	0.122	0.000	0.000	0.000	0.000
151	A	269	GLY	0	0.085	0.034	8.847	-0.151	-0.151	0.000	0.000	0.000	0.000
152	A	270	GLU	-1	-0.720	-0.812	10.821	0.202	0.202	0.000	0.000	0.000	0.000
153	A	271	TRP	0	0.032	0.004	5.738	-0.244	-0.244	0.000	0.000	0.000	0.000
154	A	272	LYS	1	0.865	0.941	8.587	0.104	0.104	0.000	0.000	0.000	0.000
155	A	273	ALA	0	-0.024	-0.009	11.031	-0.028	-0.028	0.000	0.000	0.000	0.000
156	A	274	ILE	0	-0.001	-0.003	9.869	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	275	LYS	1	0.868	0.932	9.116	0.923	0.923	0.000	0.000	0.000	0.000
158	A	276	MET	0	-0.072	-0.032	11.085	0.013	0.013	0.000	0.000	0.000	0.000
159	A	277	GLN	0	0.031	0.018	14.485	0.024	0.024	0.000	0.000	0.000	0.000
160	A	278	GLU	-1	-0.885	-0.946	9.814	-0.705	-0.705	0.000	0.000	0.000	0.000
161	A	279	ASP	-1	-0.861	-0.942	14.563	-0.426	-0.426	0.000	0.000	0.000	0.000
162	A	280	GLU	-1	-1.020	-0.992	17.304	-0.154	-0.154	0.000	0.000	0.000	0.000
163	A	281	ILE	0	-0.096	-0.032	16.927	0.026	0.026	0.000	0.000	0.000	0.000
164	A	282	GLY	0	0.033	0.022	17.261	0.017	0.017	0.000	0.000	0.000	0.000
165	A	283	TYR	0	-0.059	-0.048	11.905	0.007	0.007	0.000	0.000	0.000	0.000
166	A	284	TYR	0	-0.105	-0.100	14.457	0.033	0.033	0.000	0.000	0.000	0.000
167	A	285	LYS	1	0.846	0.886	14.558	0.167	0.167	0.000	0.000	0.000	0.000
168	A	286	VAL	0	0.016	0.017	10.378	-0.018	-0.018	0.000	0.000	0.000	0.000
169	A	287	LYS	1	0.900	0.944	13.654	0.465	0.465	0.000	0.000	0.000	0.000
170	A	288	PRO	0	-0.009	0.019	9.690	-0.047	-0.047	0.000	0.000	0.000	0.000
171	A	289	PRO	0	0.033	0.021	9.335	0.103	0.103	0.000	0.000	0.000	0.000
172	A	290	GLU	-1	-0.869	-0.945	10.594	-0.683	-0.683	0.000	0.000	0.000	0.000
173	A	291	TRP	0	-0.034	-0.047	6.267	-0.326	-0.326	0.000	0.000	0.000	0.000
174	A	292	ASP	-1	-0.814	-0.915	9.759	-0.245	-0.245	0.000	0.000	0.000	0.000
175	A	293	PRO	0	-0.100	-0.039	8.355	-0.114	-0.114	0.000	0.000	0.000	0.000
176	A	294	GLY	0	0.046	0.018	9.983	0.080	0.080	0.000	0.000	0.000	0.000
177	A	295	GLU	-1	-0.967	-0.986	13.603	-0.175	-0.175	0.000	0.000	0.000	0.000
178	A	296	ASP	-1	-0.930	-0.958	16.342	-0.064	-0.064	0.000	0.000	0.000	0.000
179	A	297	VAL	0	-0.026	0.006	11.665	0.046	0.046	0.000	0.000	0.000	0.000
180	A	298	LYS	1	0.885	0.939	14.963	-0.050	-0.050	0.000	0.000	0.000	0.000
181	A	299	PRO	0	-0.011	-0.009	14.636	0.026	0.026	0.000	0.000	0.000	0.000
182	A	300	LEU	0	-0.047	-0.024	14.523	0.020	0.020	0.000	0.000	0.000	0.000
183	A	301	HIS	1	0.934	0.984	15.420	0.068	0.068	0.000	0.000	0.000	0.000
184	A	302	PRO	0	0.058	0.024	16.975	0.022	0.022	0.000	0.000	0.000	0.000
185	A	303	TRP	0	0.020	-0.006	18.393	0.020	0.020	0.000	0.000	0.000	0.000
186	A	304	GLU	-1	-0.870	-0.939	19.329	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	305	ILE	0	-0.036	0.006	15.434	0.009	0.009	0.000	0.000	0.000	0.000
188	A	306	ASN	0	0.027	-0.004	17.887	-0.030	-0.030	0.000	0.000	0.000	0.000
189	A	307	PRO	0	-0.061	-0.020	17.726	0.031	0.031	0.000	0.000	0.000	0.000
190	A	308	GLU	-1	-0.903	-0.955	18.769	0.193	0.193	0.000	0.000	0.000	0.000
191	A	309	LEU	0	0.009	0.018	15.897	0.033	0.033	0.000	0.000	0.000	0.000
192	A	310	ASN	0	0.011	0.007	18.999	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	311	VAL	0	0.053	0.004	20.173	0.020	0.020	0.000	0.000	0.000	0.000
194	A	312	GLU	-1	-0.894	-0.948	18.296	0.458	0.458	0.000	0.000	0.000	0.000
195	A	313	GLN	0	0.034	0.037	13.859	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	314	LEU	0	-0.016	-0.005	16.939	0.022	0.022	0.000	0.000	0.000	0.000
197	A	315	LEU	0	-0.047	-0.042	19.413	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	316	THR	0	-0.044	-0.034	14.179	0.011	0.011	0.000	0.000	0.000	0.000
199	A	317	LEU	0	-0.052	-0.011	14.692	0.069	0.069	0.000	0.000	0.000	0.000
200	A	318	PRO	0	0.045	0.037	13.070	-0.032	-0.032	0.000	0.000	0.000	0.000
201	A	319	LYS	1	0.998	0.988	15.852	-0.320	-0.320	0.000	0.000	0.000	0.000
202	A	320	GLU	-1	-0.893	-0.959	17.388	0.322	0.322	0.000	0.000	0.000	0.000
203	A	321	VAL	0	-0.007	-0.005	15.097	-0.036	-0.036	0.000	0.000	0.000	0.000
204	A	322	GLN	0	-0.030	-0.015	18.434	-0.059	-0.059	0.000	0.000	0.000	0.000
205	A	323	GLN	0	-0.046	-0.031	21.213	-0.023	-0.023	0.000	0.000	0.000	0.000
206	A	324	ALA	0	-0.024	-0.013	21.093	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	325	LEU	0	-0.005	0.011	21.263	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	326	ARG	1	0.891	0.946	24.487	-0.134	-0.134	0.000	0.000	0.000	0.000
209	A	327	GLY	0	-0.013	0.000	27.117	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	328	GLN	0	-0.019	-0.014	27.629	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	329	PRO	0	-0.025	-0.011	25.842	0.012	0.012	0.000	0.000	0.000	0.000
212	A	330	LEU	0	-0.001	0.003	19.814	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	331	GLU	-1	-0.930	-0.952	23.824	0.112	0.112	0.000	0.000	0.000	0.000
214	A	332	PHE	0	-0.040	-0.024	20.292	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	333	ASP	-1	-0.854	-0.917	22.590	0.065	0.065	0.000	0.000	0.000	0.000
216	A	334	LYS	1	0.882	0.919	23.127	-0.137	-0.137	0.000	0.000	0.000	0.000
217	A	335	THR	0	-0.034	-0.011	25.363	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	336	GLN	0	-0.019	-0.006	25.941	0.005	0.005	0.000	0.000	0.000	0.000
219	A	337	LEU	0	-0.004	0.000	25.100	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	338	LYS	1	0.921	0.973	28.077	0.007	0.007	0.000	0.000	0.000	0.000
221	A	339	ARG	1	0.760	0.819	29.946	0.003	0.003	0.000	0.000	0.000	0.000
222	A	340	GLU	-1	-0.967	-0.992	33.494	0.011	0.011	0.000	0.000	0.000	0.000
223	A	341	GLU	-1	-0.939	-0.969	36.289	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	342	ASP	-1	-0.869	-0.879	32.955	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	343	ILE	0	-0.056	-0.035	35.093	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	344	ASP	-1	-0.909	-0.974	28.998	-0.046	-0.046	0.000	0.000	0.000	0.000
227	A	345	LEU	0	-0.037	-0.028	31.214	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	346	GLY	0	-0.001	0.026	27.863	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	347	THR	0	-0.029	-0.023	26.332	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	348	GLY	0	-0.007	-0.011	27.606	0.004	0.004	0.000	0.000	0.000	0.000
231	A	349	TYR	0	-0.031	-0.015	26.544	0.000	0.000	0.000	0.000	0.000	0.000
232	A	350	LEU	0	0.006	0.017	31.460	0.003	0.003	0.000	0.000	0.000	0.000
233	A	351	ASN	0	0.127	0.075	35.124	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	352	ILE	0	0.006	-0.024	38.364	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	353	GLU	-1	-0.957	-0.989	41.704	0.001	0.001	0.000	0.000	0.000	0.000
236	A	354	GLU	-1	-0.744	-0.861	36.478	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	355	LEU	0	0.004	0.002	37.665	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	356	LYS	1	0.877	0.933	40.462	0.008	0.008	0.000	0.000	0.000	0.000
239	A	357	ALA	0	0.041	0.028	42.336	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	358	ILE	0	0.015	0.009	36.929	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	359	PHE	0	-0.050	-0.049	41.012	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	360	GLU	-1	-0.979	-0.970	43.491	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	361	ALA	0	-0.008	0.000	42.590	0.000	0.000	0.000	0.000	0.000	0.000
244	A	362	LEU	0	-0.071	-0.024	39.844	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	363	PRO	0	0.009	0.012	42.863	0.001	0.001	0.000	0.000	0.000	0.000
246	A	364	VAL	0	-0.061	-0.041	43.551	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	365	ASP	-1	-0.807	-0.897	46.417	-0.022	-0.022	0.000	0.000	0.000	0.000
248	A	366	VAL	0	0.013	-0.024	44.120	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	367	THR	0	-0.024	-0.013	47.514	0.003	0.003	0.000	0.000	0.000	0.000
250	A	368	PHE	0	-0.006	-0.007	44.268	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	369	ILE	0	-0.026	-0.005	47.610	0.003	0.003	0.000	0.000	0.000	0.000
252	A	370	ASP	-1	-0.728	-0.850	47.296	-0.037	-0.037	0.000	0.000	0.000	0.000
253	A	371	LYS	1	0.959	0.963	43.509	0.050	0.050	0.000	0.000	0.000	0.000
254	A	372	ASP	-1	-0.943	-0.948	48.833	-0.035	-0.035	0.000	0.000	0.000	0.000
255	A	373	ASP	-1	-0.879	-0.956	51.469	-0.037	-0.037	0.000	0.000	0.000	0.000
256	A	374	ARG	1	0.879	0.939	52.221	0.030	0.030	0.000	0.000	0.000	0.000
257	A	375	VAL	0	-0.025	-0.004	51.487	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	376	ARG	1	0.867	0.916	46.525	0.032	0.032	0.000	0.000	0.000	0.000
259	A	377	PHE	0	0.012	0.000	44.978	0.001	0.001	0.000	0.000	0.000	0.000
260	A	378	PHE	0	-0.026	-0.005	48.689	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	379	SER	0	0.053	0.051	46.671	0.001	0.001	0.000	0.000	0.000	0.000
262	A	380	PRO	0	-0.012	-0.013	46.966	0.000	0.000	0.000	0.000	0.000	0.000
263	A	381	GLY	0	0.116	0.063	49.769	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	382	GLU	-1	-0.974	-0.985	51.664	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	383	ARG	1	0.856	0.932	50.302	0.022	0.022	0.000	0.000	0.000	0.000
266	A	384	ILE	0	-0.109	-0.052	52.673	0.001	0.001	0.000	0.000	0.000	0.000
267	A	385	PHE	0	-0.038	-0.020	54.977	0.001	0.001	0.000	0.000	0.000	0.000
268	A	386	THR	0	0.042	0.020	55.897	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	387	ARG	1	0.859	0.926	53.582	0.024	0.024	0.000	0.000	0.000	0.000
270	A	388	THR	0	0.046	0.022	56.721	0.001	0.001	0.000	0.000	0.000	0.000
271	A	389	PRO	0	0.104	0.027	55.836	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	390	SER	0	-0.059	-0.013	56.922	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	391	VAL	0	-0.020	-0.008	55.351	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	392	LEU	0	-0.009	-0.010	51.918	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	393	GLY	0	0.036	0.024	54.071	0.001	0.001	0.000	0.000	0.000	0.000
276	A	394	ARG	1	0.925	0.971	55.288	0.020	0.020	0.000	0.000	0.000	0.000
277	A	395	PRO	0	0.032	0.014	56.286	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	396	VAL	0	0.092	0.036	54.326	0.001	0.001	0.000	0.000	0.000	0.000
279	A	397	GLN	0	-0.056	-0.044	56.522	0.002	0.002	0.000	0.000	0.000	0.000
280	A	398	LEU	0	-0.052	-0.035	59.921	0.001	0.001	0.000	0.000	0.000	0.000
281	A	399	CYS	0	-0.080	-0.028	56.948	0.002	0.002	0.000	0.000	0.000	0.000
282	A	400	HIS	0	-0.032	0.016	56.625	0.000	0.000	0.000	0.000	0.000	0.000
283	A	401	PRO	0	0.013	-0.011	61.915	0.000	0.000	0.000	0.000	0.000	0.000
284	A	402	PRO	0	0.126	0.045	64.444	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	403	LYS	1	0.942	0.976	66.164	0.021	0.021	0.000	0.000	0.000	0.000
286	A	404	SER	0	-0.009	-0.008	61.480	0.000	0.000	0.000	0.000	0.000	0.000
287	A	405	VAL	0	0.038	0.029	61.108	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	406	TYR	0	0.008	0.005	60.577	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	407	VAL	0	0.008	-0.009	57.729	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	408	VAL	0	0.058	0.036	56.025	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	409	ASN	0	0.067	0.017	55.714	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	410	LYS	1	0.909	0.961	56.230	0.036	0.036	0.000	0.000	0.000	0.000
293	A	411	ILE	0	-0.027	-0.005	51.817	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	412	LEU	0	0.019	0.019	51.170	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	413	LYS	1	0.932	0.975	51.239	0.040	0.040	0.000	0.000	0.000	0.000
296	A	414	ALA	0	-0.045	-0.021	51.766	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	415	PHE	0	-0.048	-0.015	47.862	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	416	LYS	1	0.902	0.956	47.017	0.040	0.040	0.000	0.000	0.000	0.000
299	A	417	GLU	-1	-0.858	-0.938	47.646	-0.051	-0.051	0.000	0.000	0.000	0.000
300	A	418	GLY	0	0.040	0.038	46.133	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	419	ARG	1	0.832	0.926	46.697	0.049	0.049	0.000	0.000	0.000	0.000
302	A	420	LYS	1	0.889	0.924	48.110	0.054	0.054	0.000	0.000	0.000	0.000
303	A	421	LYS	1	1.015	1.001	39.782	0.080	0.080	0.000	0.000	0.000	0.000
304	A	422	GLU	-1	-0.905	-0.953	44.799	-0.055	-0.055	0.000	0.000	0.000	0.000
305	A	423	ALA	0	-0.052	-0.018	47.236	0.001	0.001	0.000	0.000	0.000	0.000
306	A	424	THR	0	0.024	0.018	48.817	0.001	0.001	0.000	0.000	0.000	0.000
307	A	425	PHE	0	-0.054	-0.022	51.458	0.001	0.001	0.000	0.000	0.000	0.000
308	A	426	TRP	0	0.031	0.005	52.528	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	427	LEU	0	-0.030	0.000	55.687	0.000	0.000	0.000	0.000	0.000	0.000
310	A	428	ARG	1	0.960	0.992	57.962	0.020	0.020	0.000	0.000	0.000	0.000
311	A	429	LEU	0	-0.021	-0.013	59.347	0.000	0.000	0.000	0.000	0.000	0.000
312	A	430	ARG	1	0.923	0.959	60.806	0.015	0.015	0.000	0.000	0.000	0.000
313	A	431	GLU	-1	-0.856	-0.945	58.699	-0.016	-0.016	0.000	0.000	0.000	0.000
314	A	432	LYS	1	0.978	1.017	56.309	0.016	0.016	0.000	0.000	0.000	0.000
315	A	433	TYR	0	-0.081	-0.043	54.482	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	434	VAL	0	0.017	0.014	53.809	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	435	TYR	0	0.008	-0.007	47.132	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	436	ILE	0	0.010	-0.001	50.836	0.000	0.000	0.000	0.000	0.000	0.000
319	A	437	LYS	1	0.947	0.978	43.418	0.052	0.052	0.000	0.000	0.000	0.000
320	A	438	TYR	0	-0.030	-0.012	48.284	0.001	0.001	0.000	0.000	0.000	0.000
321	A	439	VAL	0	0.026	-0.003	42.772	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	440	PRO	0	-0.048	-0.001	43.531	0.002	0.002	0.000	0.000	0.000	0.000
323	A	441	LEU	0	0.019	-0.004	40.159	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	442	PHE	0	0.006	-0.010	38.529	0.002	0.002	0.000	0.000	0.000	0.000
325	A	443	ASN	0	-0.020	-0.009	36.854	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	444	GLU	-1	-0.841	-0.934	30.388	-0.104	-0.104	0.000	0.000	0.000	0.000
327	A	445	LYS	1	0.880	0.947	33.651	0.075	0.075	0.000	0.000	0.000	0.000
328	A	446	GLY	0	0.021	0.026	35.537	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	447	GLU	-1	-0.933	-0.956	37.761	-0.068	-0.068	0.000	0.000	0.000	0.000
330	A	448	TYR	0	-0.017	-0.021	40.747	0.002	0.002	0.000	0.000	0.000	0.000
331	A	449	ILE	0	-0.029	-0.043	39.485	0.002	0.002	0.000	0.000	0.000	0.000
332	A	450	GLY	0	0.037	0.014	43.537	0.003	0.003	0.000	0.000	0.000	0.000
333	A	451	THR	0	-0.044	-0.020	45.247	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	452	LEU	0	0.000	0.013	42.460	0.002	0.002	0.000	0.000	0.000	0.000
335	A	453	GLU	-1	-0.864	-0.933	46.267	-0.031	-0.031	0.000	0.000	0.000	0.000
336	A	454	MET	0	0.008	0.000	43.530	0.000	0.000	0.000	0.000	0.000	0.000
337	A	455	THR	0	-0.036	-0.019	47.731	0.000	0.000	0.000	0.000	0.000	0.000
338	A	456	MET	0	0.060	0.045	46.114	0.000	0.000	0.000	0.000	0.000	0.000
339	A	457	ASP	-1	-0.788	-0.901	50.075	-0.022	-0.022	0.000	0.000	0.000	0.000
340	A	458	ILE	0	0.001	-0.010	48.761	0.000	0.000	0.000	0.000	0.000	0.000
341	A	459	ALA	0	-0.030	-0.029	50.909	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	460	PRO	0	-0.034	-0.023	49.940	0.001	0.001	0.000	0.000	0.000	0.000
343	A	461	TYR	0	0.057	0.017	45.646	0.000	0.000	0.000	0.000	0.000	0.000
344	A	462	LYS	1	0.898	0.951	48.972	0.030	0.030	0.000	0.000	0.000	0.000
345	A	463	LYS	1	0.951	0.997	51.712	0.016	0.016	0.000	0.000	0.000	0.000
346	A	464	ILE	0	-0.031	0.000	45.617	0.002	0.002	0.000	0.000	0.000	0.000
347	A	465	GLU	-1	-0.914	-0.957	48.569	-0.027	-0.027	0.000	0.000	0.000	0.000
348	A	466	GLY	0	-0.045	-0.011	46.607	0.001	0.001	0.000	0.000	0.000	0.000
349	A	467	GLU	-1	-0.901	-0.964	40.496	-0.032	-0.032	0.000	0.000	0.000	0.000
350	A	468	LYS	1	0.928	0.971	42.759	0.012	0.012	0.000	0.000	0.000	0.000
351	A	469	ARG	1	0.918	0.955	35.077	0.027	0.027	0.000	0.000	0.000	0.000
352	A	470	LEU	0	0.020	0.011	39.045	0.002	0.002	0.000	0.000	0.000	0.000
353	A	471	LEU	0	-0.033	-0.032	40.927	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	472	ASP	-1	-0.939	-0.967	43.778	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	473	TRP	0	0.006	0.025	42.616	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:119:LEU)