FMO DATABASE

FMODB ID: J2LJ9

Calculation Name: 5XE7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XE7

Chain ID: A

ChEMBL ID:

UniProt ID: L0TCG5

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	OptHSide
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	279
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3479047.199454
FMO2-HF: Nuclear repulsion	3375161.34892
FMO2-HF: Total energy	-103885.850534
FMO2-MP2: Total energy	-104191.969831

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:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
85.967	90.366	7.352	-5.982	-5.77	-0.051

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.953 / q_NPA : -0.983

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	-0.016	0.000	3.503	-10.206	-7.610	0.020	-1.242	-1.375	0.006
4	A	5	GLU	-1	-0.896	-0.953	2.003	21.074	22.578	7.333	-4.668	-4.169	-0.057
5	A	6	PHE	0	0.021	0.018	4.405	-2.945	-2.646	-0.001	-0.072	-0.226	0.000
6	A	7	GLU	-1	-0.786	-0.882	6.053	21.680	21.680	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.008	-0.005	8.099	-2.837	-2.837	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.033	-0.003	9.237	-2.347	-2.347	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.955	0.963	10.390	-24.485	-24.485	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.042	-0.026	12.062	-2.285	-2.285	0.000	0.000	0.000	0.000
11	A	12	HIS	0	0.007	0.007	13.743	-1.141	-1.141	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.031	-0.019	13.067	-1.098	-1.098	0.000	0.000	0.000	0.000
13	A	14	MET	0	-0.005	-0.017	15.763	-0.936	-0.936	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.050	-0.024	17.823	-1.123	-1.123	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.025	-0.011	19.141	-0.767	-0.767	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.019	0.013	20.026	-0.678	-0.678	0.000	0.000	0.000	0.000
17	A	18	TYR	0	-0.023	-0.047	21.704	-0.574	-0.574	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.828	0.906	22.833	-12.437	-12.437	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.025	-0.001	23.147	-0.546	-0.546	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.024	-0.014	25.773	-0.608	-0.608	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.070	0.002	28.254	-0.129	-0.129	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.060	-0.040	27.458	-0.320	-0.320	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.023	-0.020	21.859	0.318	0.318	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.066	0.032	22.592	0.573	0.573	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.783	-0.874	23.849	11.006	11.006	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.028	-0.013	20.995	0.115	0.115	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.967	-0.989	18.723	15.816	15.816	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.873	-0.939	19.346	13.630	13.630	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.082	-0.027	20.728	0.084	0.084	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.017	-0.026	14.808	0.342	0.342	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.067	-0.017	15.866	0.981	0.981	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.808	-0.905	17.012	13.969	13.969	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.032	-0.008	15.144	0.186	0.186	0.000	0.000	0.000	0.000
34	A	35	TRP	0	0.014	-0.010	8.595	0.971	0.971	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.014	0.014	13.580	0.328	0.328	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.797	0.892	16.529	-14.105	-14.105	0.000	0.000	0.000	0.000
37	A	38	TRP	0	-0.073	-0.028	8.499	-0.096	-0.096	0.000	0.000	0.000	0.000
38	A	39	DAS	-1	-0.934	-0.965	14.370	19.196	19.196	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.026	-0.031	16.221	-1.028	-1.028	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.107	-0.058	15.693	-0.482	-0.482	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.860	-0.896	9.893	26.895	26.895	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.040	-0.005	12.629	0.276	0.276	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.044	-0.010	12.849	0.744	0.744	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.020	-0.005	14.160	0.478	0.478	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.014	-0.006	13.176	-0.546	-0.546	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.838	-0.928	13.471	17.398	17.398	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.032	0.007	9.854	-0.889	-0.889	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.939	0.975	10.444	-19.301	-19.301	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.017	0.007	13.742	-0.529	-0.529	0.000	0.000	0.000	0.000
50	A	51	TRP	0	-0.019	0.004	15.336	-1.283	-1.283	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.071	0.029	12.497	-0.724	-0.724	0.000	0.000	0.000	0.000
52	A	53	THR	0	0.007	0.016	16.618	-0.677	-0.677	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.007	0.010	19.006	-0.628	-0.628	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.000	0.013	18.791	-0.644	-0.644	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.050	0.018	17.769	-0.423	-0.423	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.050	-0.046	20.769	-0.600	-0.600	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.893	0.942	23.855	-12.019	-12.019	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.019	0.015	21.102	-0.445	-0.445	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.020	-0.015	24.520	-0.204	-0.204	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.073	-0.053	25.814	-0.380	-0.380	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.972	-0.979	27.562	10.154	10.154	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.860	0.947	26.995	-11.275	-11.275	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.110	-0.050	29.775	-0.732	-0.732	0.000	0.000	0.000	0.000
64	A	72	GLU	-1	-0.881	-0.950	35.613	8.553	8.553	0.000	0.000	0.000	0.000
65	A	73	THR	0	-0.087	-0.054	37.931	-0.107	-0.107	0.000	0.000	0.000	0.000
66	A	74	TYR	0	0.013	0.011	40.345	-0.073	-0.073	0.000	0.000	0.000	0.000
67	A	75	THR	0	-0.086	-0.070	43.036	-0.161	-0.161	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.031	0.012	43.787	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.101	-0.060	42.384	0.008	0.008	0.000	0.000	0.000	0.000
70	A	78	TRP	0	0.039	0.007	32.390	-0.046	-0.046	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.043	-0.034	36.385	-0.128	-0.128	0.000	0.000	0.000	0.000
72	A	80	PRO	0	-0.018	0.008	31.357	0.078	0.078	0.000	0.000	0.000	0.000
73	A	81	GLU	-1	-0.708	-0.832	27.524	11.075	11.075	0.000	0.000	0.000	0.000
74	A	82	PRO	0	-0.067	-0.002	28.995	0.222	0.222	0.000	0.000	0.000	0.000
75	A	83	VAL	0	0.011	-0.004	23.274	0.259	0.259	0.000	0.000	0.000	0.000
76	A	84	VAL	0	-0.078	-0.051	26.224	-0.347	-0.347	0.000	0.000	0.000	0.000
77	A	85	THR	0	0.005	0.025	22.652	0.286	0.286	0.000	0.000	0.000	0.000
78	A	86	GLY	0	0.027	0.004	24.993	-0.593	-0.593	0.000	0.000	0.000	0.000
79	A	87	LEU	0	-0.043	-0.045	26.028	0.107	0.107	0.000	0.000	0.000	0.000
80	A	88	ASP	-1	-0.878	-0.910	23.159	13.278	13.278	0.000	0.000	0.000	0.000
81	A	89	ALA	0	-0.039	-0.017	22.615	0.290	0.290	0.000	0.000	0.000	0.000
82	A	90	THR	0	-0.049	-0.050	18.974	0.645	0.645	0.000	0.000	0.000	0.000
83	A	91	ASP	-1	-0.841	-0.915	18.268	14.889	14.889	0.000	0.000	0.000	0.000
84	A	92	PRO	0	0.013	-0.003	15.400	0.167	0.167	0.000	0.000	0.000	0.000
85	A	93	LEU	0	-0.014	-0.012	16.950	0.165	0.165	0.000	0.000	0.000	0.000
86	A	94	ALA	0	0.026	0.015	19.730	-0.671	-0.671	0.000	0.000	0.000	0.000
87	A	95	ALA	0	0.028	0.003	16.463	-0.540	-0.540	0.000	0.000	0.000	0.000
88	A	96	VAL	0	-0.048	-0.017	18.418	-0.229	-0.229	0.000	0.000	0.000	0.000
89	A	97	VAL	0	-0.030	-0.026	20.339	-0.463	-0.463	0.000	0.000	0.000	0.000
90	A	98	ALA	0	0.014	0.023	20.604	-0.474	-0.474	0.000	0.000	0.000	0.000
91	A	99	ALA	0	-0.045	-0.009	22.626	-0.341	-0.341	0.000	0.000	0.000	0.000
92	A	100	GLU	-1	-0.768	-0.885	24.209	9.080	9.080	0.000	0.000	0.000	0.000
93	A	101	ASP	-1	-0.853	-0.921	26.353	10.647	10.647	0.000	0.000	0.000	0.000
94	A	102	ALA	0	-0.009	0.003	25.467	-0.062	-0.062	0.000	0.000	0.000	0.000
95	A	103	ARG	1	0.759	0.855	27.593	-9.190	-9.190	0.000	0.000	0.000	0.000
96	A	104	PHE	0	0.064	0.008	30.646	-0.165	-0.165	0.000	0.000	0.000	0.000
97	A	105	ALA	0	-0.013	-0.005	32.932	-0.145	-0.145	0.000	0.000	0.000	0.000
98	A	106	ALA	0	0.037	0.013	31.596	-0.194	-0.194	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.004	0.019	28.234	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	108	VAL	0	-0.007	-0.011	32.326	-0.079	-0.079	0.000	0.000	0.000	0.000
101	A	109	VAL	0	-0.082	-0.020	35.707	-0.225	-0.225	0.000	0.000	0.000	0.000
102	A	110	LEU	0	-0.054	-0.032	29.866	-0.208	-0.208	0.000	0.000	0.000	0.000
103	A	111	GLU	-1	-0.697	-0.826	32.120	9.239	9.239	0.000	0.000	0.000	0.000
104	A	112	ARG	1	0.815	0.914	34.802	-8.108	-8.108	0.000	0.000	0.000	0.000
105	A	113	LEU	0	-0.107	-0.047	37.391	-0.292	-0.292	0.000	0.000	0.000	0.000
106	A	114	ARG	1	0.913	0.970	33.002	-9.006	-9.006	0.000	0.000	0.000	0.000
107	A	115	PRO	0	-0.003	0.022	34.217	0.285	0.285	0.000	0.000	0.000	0.000
108	A	116	ASP	-1	-0.820	-0.920	35.259	8.077	8.077	0.000	0.000	0.000	0.000
109	A	117	GLN	0	-0.050	-0.041	34.510	0.229	0.229	0.000	0.000	0.000	0.000
110	A	118	ARG	1	0.773	0.892	30.315	-9.569	-9.569	0.000	0.000	0.000	0.000
111	A	119	VAL	0	0.079	0.036	27.216	0.112	0.112	0.000	0.000	0.000	0.000
112	A	120	ALA	0	0.018	0.007	28.669	0.183	0.183	0.000	0.000	0.000	0.000
113	A	121	PHE	0	-0.012	-0.015	30.697	-0.073	-0.073	0.000	0.000	0.000	0.000
114	A	122	VAL	0	0.039	0.010	25.790	0.062	0.062	0.000	0.000	0.000	0.000
115	A	123	LEU	0	0.018	0.017	23.458	0.214	0.214	0.000	0.000	0.000	0.000
116	A	124	HIS	0	-0.089	-0.040	25.590	-0.101	-0.101	0.000	0.000	0.000	0.000
117	A	125	ASP	-1	-0.983	-0.999	27.784	9.388	9.388	0.000	0.000	0.000	0.000
118	A	126	GLY	0	0.034	0.029	26.495	0.056	0.056	0.000	0.000	0.000	0.000
119	A	127	PHE	0	-0.082	-0.046	20.263	0.232	0.232	0.000	0.000	0.000	0.000
120	A	128	ALA	0	-0.025	0.005	22.571	0.349	0.349	0.000	0.000	0.000	0.000
121	A	129	VAL	0	0.002	-0.007	22.333	0.180	0.180	0.000	0.000	0.000	0.000
122	A	130	PRO	0	-0.011	0.011	24.386	-0.538	-0.538	0.000	0.000	0.000	0.000
123	A	131	PHE	0	0.063	-0.009	27.453	0.011	0.011	0.000	0.000	0.000	0.000
124	A	132	ALA	0	-0.002	0.006	28.789	-0.098	-0.098	0.000	0.000	0.000	0.000
125	A	133	GLU	-1	-0.763	-0.896	23.654	10.792	10.792	0.000	0.000	0.000	0.000
126	A	134	VAL	0	-0.059	-0.023	26.242	0.107	0.107	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.032	-0.038	27.889	-0.095	-0.095	0.000	0.000	0.000	0.000
128	A	136	GLU	-1	-0.923	-0.936	25.237	10.902	10.902	0.000	0.000	0.000	0.000
129	A	137	VAL	0	-0.074	-0.041	24.719	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	138	LEU	0	-0.085	-0.018	27.655	-0.212	-0.212	0.000	0.000	0.000	0.000
131	A	139	GLY	0	0.029	0.016	31.193	-0.133	-0.133	0.000	0.000	0.000	0.000
132	A	140	THR	0	-0.070	-0.044	33.030	-0.347	-0.347	0.000	0.000	0.000	0.000
133	A	141	SER	0	-0.008	-0.012	34.159	0.188	0.188	0.000	0.000	0.000	0.000
134	A	142	GLU	-1	-0.663	-0.822	33.982	8.104	8.104	0.000	0.000	0.000	0.000
135	A	143	ALA	0	-0.021	-0.014	34.980	0.079	0.079	0.000	0.000	0.000	0.000
136	A	144	ALA	0	-0.060	-0.034	37.168	-0.128	-0.128	0.000	0.000	0.000	0.000
137	A	145	ALA	0	0.071	0.042	32.267	0.005	0.005	0.000	0.000	0.000	0.000
138	A	146	ARG	1	0.826	0.901	34.418	-8.012	-8.012	0.000	0.000	0.000	0.000
139	A	147	GLN	0	-0.038	-0.017	35.845	-0.218	-0.218	0.000	0.000	0.000	0.000
140	A	148	LEU	0	-0.003	0.008	34.453	-0.175	-0.175	0.000	0.000	0.000	0.000
141	A	149	ALA	0	0.093	0.055	33.594	0.052	0.052	0.000	0.000	0.000	0.000
142	A	150	SER	0	-0.037	-0.027	35.433	-0.079	-0.079	0.000	0.000	0.000	0.000
143	A	151	ARG	1	0.848	0.909	38.654	-7.278	-7.278	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.061	0.044	35.737	-0.077	-0.077	0.000	0.000	0.000	0.000
145	A	153	ARG	1	0.924	0.959	36.496	-7.633	-7.633	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.911	0.955	37.937	-6.783	-6.783	0.000	0.000	0.000	0.000
147	A	155	ALA	0	-0.016	0.006	39.598	-0.146	-0.146	0.000	0.000	0.000	0.000
148	A	156	VAL	0	0.018	0.025	37.452	0.008	0.008	0.000	0.000	0.000	0.000
149	A	157	THR	0	-0.049	-0.016	40.234	-0.077	-0.077	0.000	0.000	0.000	0.000
150	A	168	ASP	-1	-0.827	-0.911	36.985	7.523	7.523	0.000	0.000	0.000	0.000
151	A	169	PRO	0	0.034	0.022	35.208	0.174	0.174	0.000	0.000	0.000	0.000
152	A	170	ALA	0	0.029	0.011	36.232	0.054	0.054	0.000	0.000	0.000	0.000
153	A	171	HIS	0	0.024	0.021	34.216	-0.296	-0.296	0.000	0.000	0.000	0.000
154	A	172	ASN	0	0.097	0.034	32.791	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	173	GLU	-1	-0.839	-0.881	36.751	7.054	7.054	0.000	0.000	0.000	0.000
156	A	174	VAL	0	-0.044	-0.030	40.037	-0.196	-0.196	0.000	0.000	0.000	0.000
157	A	175	VAL	0	0.005	-0.003	37.271	-0.166	-0.166	0.000	0.000	0.000	0.000
158	A	176	GLY	0	-0.014	-0.008	39.491	-0.064	-0.064	0.000	0.000	0.000	0.000
159	A	177	ARG	1	0.804	0.876	40.481	-7.001	-7.001	0.000	0.000	0.000	0.000
160	A	178	LEU	0	-0.017	-0.011	42.853	-0.149	-0.149	0.000	0.000	0.000	0.000
161	A	179	MET	0	-0.045	-0.026	38.866	-0.127	-0.127	0.000	0.000	0.000	0.000
162	A	180	ALA	0	-0.009	0.008	42.798	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	181	ALA	0	0.052	0.025	45.504	-0.128	-0.128	0.000	0.000	0.000	0.000
164	A	182	MET	0	0.006	0.010	46.633	-0.138	-0.138	0.000	0.000	0.000	0.000
165	A	183	ALA	0	-0.022	-0.010	47.873	-0.110	-0.110	0.000	0.000	0.000	0.000
166	A	184	ALA	0	-0.058	-0.031	49.866	-0.088	-0.088	0.000	0.000	0.000	0.000
167	A	185	GLY	0	-0.038	-0.017	52.306	-0.129	-0.129	0.000	0.000	0.000	0.000
168	A	186	ASP	-1	-0.867	-0.914	52.544	5.728	5.728	0.000	0.000	0.000	0.000
169	A	187	LEU	0	-0.007	-0.030	53.219	0.087	0.087	0.000	0.000	0.000	0.000
170	A	188	ASP	-1	-0.918	-0.951	54.886	5.436	5.436	0.000	0.000	0.000	0.000
171	A	189	THR	0	-0.057	-0.050	51.106	0.086	0.086	0.000	0.000	0.000	0.000
172	A	190	VAL	0	-0.020	-0.014	49.333	0.103	0.103	0.000	0.000	0.000	0.000
173	A	191	VAL	0	-0.022	-0.012	50.390	0.089	0.089	0.000	0.000	0.000	0.000
174	A	192	SER	0	-0.020	-0.002	51.954	-0.042	-0.042	0.000	0.000	0.000	0.000
175	A	193	LEU	0	-0.027	-0.014	46.162	0.064	0.064	0.000	0.000	0.000	0.000
176	A	194	LEU	0	0.010	0.022	46.869	0.184	0.184	0.000	0.000	0.000	0.000
177	A	195	HIS	0	0.068	0.047	46.995	-0.100	-0.100	0.000	0.000	0.000	0.000
178	A	196	PRO	0	0.044	0.013	48.990	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	197	ASP	-1	-0.898	-0.957	49.509	5.943	5.943	0.000	0.000	0.000	0.000
180	A	198	VAL	0	-0.005	0.024	45.653	0.136	0.136	0.000	0.000	0.000	0.000
181	A	199	THR	0	-0.048	-0.038	44.730	-0.151	-0.151	0.000	0.000	0.000	0.000
182	A	200	PHE	0	0.004	0.001	43.995	0.104	0.104	0.000	0.000	0.000	0.000
183	A	201	THR	0	0.009	-0.005	41.567	-0.210	-0.210	0.000	0.000	0.000	0.000
184	A	202	GLY	0	0.031	0.011	41.344	0.163	0.163	0.000	0.000	0.000	0.000
185	A	203	ASP	-1	-0.845	-0.921	37.278	8.305	8.305	0.000	0.000	0.000	0.000
186	A	204	SER	0	-0.020	-0.009	39.895	-0.045	-0.045	0.000	0.000	0.000	0.000
187	A	205	ASN	0	0.008	0.043	38.007	-0.274	-0.274	0.000	0.000	0.000	0.000
188	A	206	GLY	0	0.027	0.017	39.636	0.005	0.005	0.000	0.000	0.000	0.000
189	A	207	LYS	1	0.861	0.946	38.516	-8.355	-8.355	0.000	0.000	0.000	0.000
190	A	208	ALA	0	0.031	0.005	42.097	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	209	PRO	0	-0.059	-0.037	44.012	-0.035	-0.035	0.000	0.000	0.000	0.000
192	A	210	THR	0	0.036	0.027	42.233	0.034	0.034	0.000	0.000	0.000	0.000
193	A	211	ALA	0	-0.023	-0.004	45.262	-0.181	-0.181	0.000	0.000	0.000	0.000
194	A	212	VAL	0	0.030	0.010	45.460	0.066	0.066	0.000	0.000	0.000	0.000
195	A	213	ARG	1	0.884	0.951	46.592	-6.202	-6.202	0.000	0.000	0.000	0.000
196	A	214	ALA	0	0.068	0.038	45.844	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	215	VAL	0	-0.040	-0.012	47.316	-0.206	-0.206	0.000	0.000	0.000	0.000
198	A	216	ARG	1	0.886	0.924	47.948	-6.364	-6.364	0.000	0.000	0.000	0.000
199	A	217	GLY	0	0.036	0.015	50.483	-0.141	-0.141	0.000	0.000	0.000	0.000
200	A	218	SER	0	0.016	0.008	51.372	0.043	0.043	0.000	0.000	0.000	0.000
201	A	219	ASP	-1	-0.785	-0.896	52.388	5.626	5.626	0.000	0.000	0.000	0.000
202	A	220	LYS	1	0.792	0.880	54.123	-5.695	-5.695	0.000	0.000	0.000	0.000
203	A	221	VAL	0	0.017	0.025	48.073	0.026	0.026	0.000	0.000	0.000	0.000
204	A	222	VAL	0	0.056	0.024	50.965	0.051	0.051	0.000	0.000	0.000	0.000
205	A	223	ARG	1	0.888	0.955	52.608	-5.568	-5.568	0.000	0.000	0.000	0.000
206	A	224	PHE	0	0.016	0.008	46.791	-0.039	-0.039	0.000	0.000	0.000	0.000
207	A	225	ILE	0	0.035	0.007	47.563	0.048	0.048	0.000	0.000	0.000	0.000
208	A	226	LEU	0	-0.031	-0.018	50.322	0.017	0.017	0.000	0.000	0.000	0.000
209	A	227	GLY	0	0.021	0.017	53.369	-0.040	-0.040	0.000	0.000	0.000	0.000
210	A	228	LEU	0	-0.031	-0.009	46.241	0.011	0.011	0.000	0.000	0.000	0.000
211	A	229	VAL	0	0.027	0.014	50.082	0.036	0.036	0.000	0.000	0.000	0.000
212	A	230	GLN	0	-0.036	-0.004	51.216	-0.025	-0.025	0.000	0.000	0.000	0.000
213	A	231	ARG	1	0.870	0.950	49.843	-6.435	-6.435	0.000	0.000	0.000	0.000
214	A	232	TYR	0	-0.004	-0.037	47.051	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	233	GLY	0	0.052	0.045	49.889	0.032	0.032	0.000	0.000	0.000	0.000
216	A	234	PRO	0	0.022	-0.002	49.873	0.113	0.113	0.000	0.000	0.000	0.000
217	A	235	GLY	0	0.007	-0.001	47.680	0.092	0.092	0.000	0.000	0.000	0.000
218	A	236	LEU	0	-0.029	-0.023	44.940	0.190	0.190	0.000	0.000	0.000	0.000
219	A	237	PHE	0	0.041	0.008	43.544	0.158	0.158	0.000	0.000	0.000	0.000
220	A	238	GLY	0	-0.007	0.011	42.219	0.158	0.158	0.000	0.000	0.000	0.000
221	A	239	ALA	0	-0.019	0.002	40.326	0.160	0.160	0.000	0.000	0.000	0.000
222	A	240	ASN	0	-0.006	-0.001	38.658	0.337	0.337	0.000	0.000	0.000	0.000
223	A	241	GLN	0	0.015	0.006	34.140	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	242	LEU	0	-0.014	-0.007	34.222	0.003	0.003	0.000	0.000	0.000	0.000
225	A	243	ALA	0	0.000	-0.009	30.311	0.243	0.243	0.000	0.000	0.000	0.000
226	A	244	LEU	0	0.004	0.011	26.123	-0.399	-0.399	0.000	0.000	0.000	0.000
227	A	245	VAL	0	-0.041	-0.020	28.678	0.236	0.236	0.000	0.000	0.000	0.000
228	A	246	ASN	0	-0.032	-0.043	27.291	-0.257	-0.257	0.000	0.000	0.000	0.000
229	A	247	GLY	0	0.066	0.048	26.142	-0.086	-0.086	0.000	0.000	0.000	0.000
230	A	248	GLU	-1	-0.842	-0.884	26.985	9.040	9.040	0.000	0.000	0.000	0.000
231	A	249	LEU	0	-0.016	-0.017	30.460	-0.036	-0.036	0.000	0.000	0.000	0.000
232	A	250	GLY	0	-0.010	0.004	32.756	-0.312	-0.312	0.000	0.000	0.000	0.000
233	A	251	ALA	0	0.003	-0.008	34.639	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	252	TYR	0	0.022	0.019	31.396	0.092	0.092	0.000	0.000	0.000	0.000
235	A	253	THR	0	-0.011	-0.004	35.248	-0.118	-0.118	0.000	0.000	0.000	0.000
236	A	254	ALA	0	0.025	0.006	36.333	0.122	0.122	0.000	0.000	0.000	0.000
237	A	255	GLY	0	-0.009	0.004	37.368	-0.038	-0.038	0.000	0.000	0.000	0.000
238	A	256	LEU	0	-0.051	-0.037	40.833	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	257	PRO	0	0.051	0.008	44.256	-0.047	-0.047	0.000	0.000	0.000	0.000
240	A	258	GLY	0	-0.006	0.011	46.704	-0.096	-0.096	0.000	0.000	0.000	0.000
241	A	259	VAL	0	-0.011	-0.021	49.735	-0.031	-0.031	0.000	0.000	0.000	0.000
242	A	260	ASP	-1	-0.892	-0.933	52.436	5.644	5.644	0.000	0.000	0.000	0.000
243	A	261	GLY	0	0.017	0.019	55.171	-0.077	-0.077	0.000	0.000	0.000	0.000
244	A	262	TYR	0	-0.049	-0.032	51.630	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	263	ARG	1	0.845	0.916	50.653	-5.808	-5.808	0.000	0.000	0.000	0.000
246	A	264	ALA	0	0.057	0.039	46.682	0.068	0.068	0.000	0.000	0.000	0.000
247	A	265	MET	0	-0.078	-0.028	42.822	-0.079	-0.079	0.000	0.000	0.000	0.000
248	A	266	ALA	0	0.003	0.007	40.854	0.098	0.098	0.000	0.000	0.000	0.000
249	A	267	PRO	0	0.027	0.012	36.365	-0.071	-0.071	0.000	0.000	0.000	0.000
250	A	268	ARG	1	0.829	0.914	36.723	-7.616	-7.616	0.000	0.000	0.000	0.000
251	A	269	ILE	0	0.025	0.014	31.196	0.097	0.097	0.000	0.000	0.000	0.000
252	A	270	THR	0	-0.034	-0.017	35.397	-0.186	-0.186	0.000	0.000	0.000	0.000
253	A	271	ALA	0	0.033	0.029	34.418	0.119	0.119	0.000	0.000	0.000	0.000
254	A	272	ILE	0	-0.016	-0.028	36.217	-0.293	-0.293	0.000	0.000	0.000	0.000
255	A	273	THR	0	0.043	0.034	36.615	0.270	0.270	0.000	0.000	0.000	0.000
256	A	274	VAL	0	-0.022	-0.016	38.173	-0.256	-0.256	0.000	0.000	0.000	0.000
257	A	275	ARG	1	0.885	0.909	35.972	-7.809	-7.809	0.000	0.000	0.000	0.000
258	A	276	ASP	-1	-0.832	-0.894	41.780	6.264	6.264	0.000	0.000	0.000	0.000
259	A	277	GLY	0	0.012	0.008	43.162	-0.143	-0.143	0.000	0.000	0.000	0.000
260	A	278	LYS	1	0.769	0.881	44.166	-6.422	-6.422	0.000	0.000	0.000	0.000
261	A	279	VAL	0	0.017	-0.003	42.381	0.147	0.147	0.000	0.000	0.000	0.000
262	A	280	CYS	0	-0.050	-0.027	42.210	-0.179	-0.179	0.000	0.000	0.000	0.000
263	A	281	ALA	0	-0.047	-0.032	41.094	-0.112	-0.112	0.000	0.000	0.000	0.000
264	A	282	LEU	0	-0.004	0.006	41.053	0.113	0.113	0.000	0.000	0.000	0.000
265	A	283	TRP	0	-0.012	-0.011	37.294	-0.149	-0.149	0.000	0.000	0.000	0.000
266	A	284	ASP	-1	-0.806	-0.913	39.014	7.665	7.665	0.000	0.000	0.000	0.000
267	A	285	ILE	0	0.039	0.028	34.049	-0.054	-0.054	0.000	0.000	0.000	0.000
268	A	286	ALA	0	0.023	-0.005	37.011	0.108	0.108	0.000	0.000	0.000	0.000
269	A	287	ASN	0	0.034	0.010	35.820	-0.147	-0.147	0.000	0.000	0.000	0.000
270	A	288	PRO	0	0.040	0.019	34.609	0.222	0.222	0.000	0.000	0.000	0.000
271	A	289	ASP	-1	-0.911	-0.960	32.662	9.259	9.259	0.000	0.000	0.000	0.000
272	A	290	LYS	1	0.843	0.940	30.582	-9.443	-9.443	0.000	0.000	0.000	0.000
273	A	291	PHE	0	0.037	0.010	30.122	-0.029	-0.029	0.000	0.000	0.000	0.000
274	A	292	THR	0	0.026	-0.032	24.949	0.348	0.348	0.000	0.000	0.000	0.000
275	A	293	GLY	0	0.042	0.037	24.361	0.663	0.663	0.000	0.000	0.000	0.000
276	A	294	SER	0	-0.019	-0.012	25.754	-0.034	-0.034	0.000	0.000	0.000	0.000
277	A	295	PRO	0	0.021	0.003	26.901	0.288	0.288	0.000	0.000	0.000	0.000
278	A	296	LEU	0	-0.045	0.005	28.246	-0.095	-0.095	0.000	0.000	0.000	0.000
279	A	297	LYS	1	0.839	0.935	23.361	-12.963	-12.963	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)