FMO DATABASE

FMODB ID: LN859

Calculation Name: 5E71-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E71

Chain ID: A

ChEMBL ID:

UniProt ID: Q5JID5

Base Structure: X-ray

Registration Date: 2023-09-24

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	322
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4964996.802579
FMO2-HF: Nuclear repulsion	4837253.57866
FMO2-HF: Total energy	-127743.223919
FMO2-MP2: Total energy	-128120.851312

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:1:MET)

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

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.
-17.085	-6.84	14.382	-8.241	-16.384	-0.038

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.033

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	3	TYR	0	-0.043	-0.039	3.609	0.730	3.931	0.016	-1.636	-1.581	0.005
4	A	4	VAL	0	-0.002	-0.009	6.061	-0.560	-0.560	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.796	-0.862	9.786	0.355	0.355	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.045	-0.017	12.744	-0.102	-0.102	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.006	-0.002	15.875	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.034	0.002	19.648	0.021	0.021	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.067	-0.029	21.015	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.004	-0.006	22.488	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.047	0.034	18.713	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.907	-0.952	17.944	0.326	0.326	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.001	0.006	18.830	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.008	0.002	17.693	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.926	0.970	11.007	-1.048	-1.048	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.757	-0.850	14.701	0.383	0.383	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.779	-0.867	17.382	0.022	0.022	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.010	-0.005	11.119	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.866	0.931	12.673	-0.353	-0.353	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.002	0.002	13.958	-0.050	-0.050	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.019	-0.008	13.976	-0.063	-0.063	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.030	0.017	8.058	-0.111	-0.111	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.858	-0.922	11.642	0.141	0.141	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.060	-0.023	14.194	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.019	-0.016	10.933	-0.042	-0.042	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.107	-0.053	10.546	-0.109	-0.109	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.038	0.012	7.937	-0.093	-0.093	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.946	-0.972	7.058	0.669	0.669	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.039	-0.027	6.560	0.501	0.501	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.034	0.021	3.719	-0.376	-0.026	0.004	-0.060	-0.294	0.000
31	A	31	GLY	0	0.007	0.004	6.154	-0.132	-0.132	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.039	-0.035	8.058	0.048	0.048	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.717	-0.820	10.588	0.751	0.751	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.072	0.006	12.678	-0.095	-0.095	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.040	-0.008	14.932	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.007	0.016	6.163	-0.065	-0.065	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.036	-0.027	9.117	0.124	0.124	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.885	0.928	2.868	-8.061	-10.233	6.559	-1.154	-3.233	0.010
39	A	39	VAL	0	-0.038	-0.034	4.072	-1.269	-0.569	0.052	-0.228	-0.524	0.000
40	A	40	ASP	-1	-0.889	-0.934	2.427	-2.620	0.728	4.448	-2.784	-5.012	-0.031
41	A	41	ALA	0	0.031	-0.005	3.018	-0.244	-0.174	0.064	0.424	-0.556	0.000
42	A	42	GLY	0	0.055	0.027	2.548	-5.085	-3.694	0.528	-0.893	-1.026	-0.012
43	A	43	GLU	-1	-0.887	-0.959	4.703	-0.860	-0.810	-0.001	-0.003	-0.045	0.000
44	A	44	LYS	1	0.886	0.946	8.008	0.581	0.581	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.030	0.015	7.825	0.209	0.209	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.036	0.031	6.740	0.140	0.140	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.003	-0.003	11.044	0.106	0.106	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.002	-0.005	12.846	0.085	0.085	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.027	0.007	8.328	0.088	0.088	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.792	-0.859	12.959	-0.450	-0.450	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.791	0.886	15.679	0.135	0.135	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.023	0.011	13.152	0.042	0.042	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.008	-0.005	17.710	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.075	-0.039	19.358	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.064	0.039	14.650	0.052	0.052	0.000	0.000	0.000	0.000
56	A	56	HIS	0	0.000	-0.010	15.956	-0.067	-0.067	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.802	-0.887	12.819	-0.332	-0.332	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.009	-0.033	9.167	0.142	0.142	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.037	0.012	8.526	0.074	0.074	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.030	0.028	5.013	-0.315	-0.315	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.042	-0.025	2.231	0.066	1.609	1.972	-0.913	-2.602	0.001
62	A	62	LEU	0	-0.020	-0.009	2.648	-3.683	-2.216	0.742	-0.985	-1.225	-0.011
63	A	63	VAL	0	0.020	0.019	5.140	0.363	0.460	-0.001	-0.003	-0.093	0.000
64	A	64	GLU	-1	-0.797	-0.868	4.765	3.472	3.672	-0.001	-0.006	-0.193	0.000
65	A	65	ALA	0	-0.021	-0.004	7.225	-0.138	-0.138	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.784	-0.870	10.892	0.837	0.837	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.011	0.004	14.073	-0.055	-0.055	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.048	0.004	15.250	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.952	-0.966	16.999	0.022	0.022	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.767	-0.877	12.757	0.296	0.296	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.017	-0.015	10.957	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.038	-0.021	13.171	-0.091	-0.091	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.027	-0.008	15.856	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.812	0.875	9.473	-0.339	-0.339	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.029	-0.016	11.786	-0.107	-0.107	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.011	0.014	12.824	-0.055	-0.055	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.887	-0.938	12.455	-0.194	-0.194	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.058	-0.015	8.485	-0.073	-0.073	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.906	-0.933	11.091	-0.438	-0.438	0.000	0.000	0.000	0.000
80	A	80	TRP	0	-0.027	-0.036	10.041	-0.280	-0.280	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.006	0.021	8.836	0.124	0.124	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.040	-0.033	12.168	-0.052	-0.052	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.880	0.938	12.026	0.994	0.994	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.001	-0.003	17.700	0.019	0.019	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.039	-0.038	20.927	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.019	0.017	17.466	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.886	0.937	18.815	0.232	0.232	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.036	0.033	15.741	-0.052	-0.052	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.869	-0.926	16.066	-0.144	-0.144	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.025	0.001	15.280	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.797	-0.880	14.317	0.070	0.070	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.049	-0.040	15.828	0.039	0.039	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.014	0.021	12.765	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.009	-0.011	17.965	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.009	-0.017	15.825	-0.052	-0.052	0.000	0.000	0.000	0.000
96	A	96	CYS	0	-0.098	-0.017	12.244	0.070	0.070	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.873	0.941	16.612	-0.442	-0.442	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.032	-0.032	15.950	-0.063	-0.063	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.838	-0.929	19.870	0.037	0.037	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.025	-0.003	17.103	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.050	0.039	20.038	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.822	-0.904	22.965	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.029	0.005	15.835	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.034	-0.004	19.209	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.834	0.901	20.245	0.032	0.032	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.825	0.914	20.218	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.070	0.030	13.644	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.002	0.001	17.984	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.013	-0.018	19.994	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.012	0.014	16.364	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.024	0.012	13.890	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	112	HIS	0	-0.092	-0.057	17.476	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.007	-0.001	20.739	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.011	-0.011	14.497	-0.041	-0.041	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.003	0.011	19.754	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.022	0.006	16.226	0.016	0.016	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.906	0.961	21.016	0.294	0.294	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.065	0.020	21.794	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.010	-0.004	23.174	0.035	0.035	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.046	0.015	23.238	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.050	-0.014	24.979	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.856	0.905	24.334	0.253	0.253	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.009	0.008	20.431	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.824	-0.888	20.820	-0.270	-0.270	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.024	0.015	14.387	-0.061	-0.061	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.055	-0.042	15.701	0.063	0.063	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.029	0.024	12.465	-0.094	-0.094	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.722	0.856	11.362	0.217	0.217	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.005	-0.013	10.973	-0.098	-0.098	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.016	-0.044	10.247	0.024	0.024	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.025	0.008	14.423	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.946	-0.969	14.973	0.550	0.550	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.755	0.850	7.766	-1.425	-1.425	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.010	0.000	11.835	-0.087	-0.087	0.000	0.000	0.000	0.000
135	A	136	TYR	0	-0.028	-0.038	6.582	0.290	0.290	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.004	-0.001	7.899	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.050	0.024	7.263	-0.346	-0.346	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.030	-0.015	8.303	0.322	0.322	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.771	0.889	9.925	0.062	0.062	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.051	-0.019	8.096	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.811	0.883	12.377	0.515	0.515	0.000	0.000	0.000	0.000
142	A	143	TYR	0	0.027	0.017	14.561	0.027	0.027	0.000	0.000	0.000	0.000
143	A	144	PHE	0	-0.018	-0.012	14.593	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.771	-0.877	19.572	-0.059	-0.059	0.000	0.000	0.000	0.000
145	A	146	PRO	0	0.024	0.003	22.104	0.007	0.007	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.825	0.903	24.887	0.120	0.120	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.780	-0.888	25.587	-0.112	-0.112	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.009	0.007	22.018	0.005	0.005	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.792	-0.879	27.604	0.010	0.010	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.856	0.911	29.682	0.097	0.097	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.837	0.907	25.384	0.069	0.069	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.811	0.889	31.161	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.005	-0.007	33.965	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	155	HIS	0	0.016	0.003	36.021	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	HIS	0	-0.054	-0.007	34.653	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.854	0.927	33.192	0.012	0.012	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.025	0.015	38.902	0.004	0.004	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.014	0.034	41.361	0.003	0.003	0.000	0.000	0.000	0.000
159	A	160	PHE	0	0.055	0.032	40.707	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.931	0.951	40.819	0.007	0.007	0.000	0.000	0.000	0.000
161	A	162	PRO	0	-0.024	0.004	40.037	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.008	-0.020	39.416	0.003	0.003	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.037	-0.001	34.334	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	LEU	0	0.035	0.033	29.881	0.003	0.003	0.000	0.000	0.000	0.000
165	A	166	HIS	0	0.000	-0.008	27.827	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.023	0.017	28.075	0.007	0.007	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.853	0.907	19.823	0.007	0.007	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.008	0.005	23.876	0.007	0.007	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.044	-0.030	25.942	0.005	0.005	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.827	0.906	21.264	0.092	0.092	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.030	0.027	21.597	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.039	-0.017	22.598	0.011	0.011	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.026	0.011	24.128	0.003	0.003	0.000	0.000	0.000	0.000
174	A	175	ASN	0	-0.007	-0.017	19.170	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.006	0.001	20.087	0.006	0.006	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.089	-0.060	21.780	0.007	0.007	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.788	0.884	17.778	-0.079	-0.079	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.002	0.022	21.377	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.034	-0.041	20.580	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.729	0.827	22.995	0.015	0.015	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.804	-0.888	26.583	-0.029	-0.029	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.009	0.003	27.052	0.007	0.007	0.000	0.000	0.000	0.000
183	A	184	LEU	0	0.015	0.014	30.141	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.756	-0.873	32.944	0.018	0.018	0.000	0.000	0.000	0.000
185	A	186	PRO	0	-0.030	-0.028	34.963	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	187	PHE	0	-0.007	-0.029	37.568	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	MET	0	0.001	0.042	36.790	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.036	0.026	37.722	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.027	-0.022	38.540	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.069	0.026	36.464	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	192	GLY	0	-0.069	-0.028	33.788	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	193	ILE	0	0.026	0.017	29.071	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.038	0.015	29.759	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	195	ILE	0	0.010	0.010	30.640	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.783	-0.862	26.159	-0.067	-0.067	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.021	0.016	26.198	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.057	0.028	26.896	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.098	-0.045	26.330	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.043	-0.023	21.090	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.031	-0.004	23.269	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.070	-0.012	23.777	0.003	0.003	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.821	0.902	27.169	0.053	0.053	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.063	-0.031	30.611	0.007	0.007	0.000	0.000	0.000	0.000
204	A	205	TYR	0	0.038	0.014	32.836	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.034	-0.008	35.394	0.003	0.003	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.045	-0.011	38.022	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.736	-0.842	40.802	0.008	0.008	0.000	0.000	0.000	0.000
208	A	209	ILE	0	0.024	0.022	43.532	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.809	0.872	42.761	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	211	PRO	0	0.043	0.010	46.782	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.856	-0.943	47.604	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	213	MET	0	-0.081	-0.033	43.047	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	214	VAL	0	-0.024	0.008	42.826	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.768	-0.865	42.957	-0.030	-0.030	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.020	-0.015	43.311	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.020	-0.019	38.696	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.794	-0.889	38.627	-0.036	-0.036	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.064	-0.045	39.680	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	220	ASN	0	-0.076	-0.063	37.113	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.013	-0.008	33.772	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.829	0.912	35.566	0.028	0.028	0.000	0.000	0.000	0.000
222	A	223	HIS	0	-0.064	-0.022	36.230	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	224	TYR	0	-0.031	-0.026	31.959	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.020	0.019	32.097	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.021	-0.001	31.107	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.939	0.954	32.443	0.090	0.090	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.828	-0.894	32.000	-0.056	-0.056	0.000	0.000	0.000	0.000
228	A	229	TYR	0	-0.008	-0.023	33.471	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.066	-0.037	36.118	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	LEU	0	0.004	0.013	37.374	0.004	0.004	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.870	0.928	40.671	0.011	0.011	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.017	0.018	43.861	0.002	0.002	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.000	-0.021	46.017	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.786	-0.869	46.153	0.017	0.017	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.034	0.013	41.142	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	THR	0	-0.131	-0.089	41.786	0.003	0.003	0.000	0.000	0.000	0.000
237	A	238	ARG	1	0.843	0.897	44.329	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.020	0.016	38.441	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.725	-0.847	42.325	0.015	0.015	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.819	-0.880	43.714	0.006	0.006	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.065	-0.023	43.446	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	243	PHE	0	-0.056	-0.038	40.181	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	244	PRO	0	0.058	0.048	41.606	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.934	-0.958	42.470	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.777	0.873	33.404	0.016	0.016	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.865	0.932	34.895	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	248	PHE	0	0.009	0.000	32.700	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.689	-0.802	25.260	-0.031	-0.031	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.008	-0.006	27.005	0.010	0.010	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.022	-0.011	29.139	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	252	ALA	0	0.012	0.005	28.260	0.010	0.010	0.000	0.000	0.000	0.000
252	A	253	THR	0	-0.046	-0.054	30.384	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.735	-0.860	32.962	0.053	0.053	0.000	0.000	0.000	0.000
254	A	255	PRO	0	-0.010	0.023	34.936	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	256	PRO	0	-0.005	0.003	38.369	0.002	0.002	0.000	0.000	0.000	0.000
256	A	257	TYR	0	-0.027	-0.026	35.726	0.006	0.006	0.000	0.000	0.000	0.000
257	A	266	ARG	1	0.886	0.930	47.424	-0.020	-0.020	0.000	0.000	0.000	0.000
258	A	267	LYS	1	0.899	0.939	49.688	-0.030	-0.030	0.000	0.000	0.000	0.000
259	A	268	ARG	1	0.824	0.859	42.639	-0.051	-0.051	0.000	0.000	0.000	0.000
260	A	269	ASP	-1	-0.771	-0.868	43.895	0.048	0.048	0.000	0.000	0.000	0.000
261	A	270	GLU	-1	-0.880	-0.925	44.602	0.030	0.030	0.000	0.000	0.000	0.000
262	A	271	LEU	0	-0.020	-0.008	43.308	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	272	TYR	0	0.006	-0.033	40.304	0.001	0.001	0.000	0.000	0.000	0.000
264	A	273	ARG	1	0.838	0.884	40.800	-0.048	-0.048	0.000	0.000	0.000	0.000
265	A	274	LYS	1	0.853	0.910	42.294	-0.028	-0.028	0.000	0.000	0.000	0.000
266	A	275	ALA	0	0.028	0.016	40.061	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	276	LEU	0	0.002	0.003	35.816	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	277	ARG	1	0.934	0.968	38.263	-0.040	-0.040	0.000	0.000	0.000	0.000
269	A	278	SER	0	-0.039	-0.034	40.395	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	279	ILE	0	0.032	-0.008	34.594	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	280	TYR	0	-0.022	-0.008	33.901	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	281	ASN	0	-0.037	-0.028	36.949	0.001	0.001	0.000	0.000	0.000	0.000
273	A	282	VAL	0	-0.037	-0.012	36.640	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	283	LEU	0	-0.008	0.011	30.866	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	284	GLU	-1	-0.786	-0.870	29.617	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	285	ASP	-1	-0.875	-0.941	31.687	0.036	0.036	0.000	0.000	0.000	0.000
277	A	286	GLY	0	-0.019	-0.008	27.931	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	287	GLY	0	0.022	0.019	26.834	0.003	0.003	0.000	0.000	0.000	0.000
279	A	288	ARG	1	0.783	0.882	20.419	-0.107	-0.107	0.000	0.000	0.000	0.000
280	A	289	LEU	0	-0.007	0.001	27.877	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	290	ALA	0	-0.012	0.004	26.418	0.014	0.014	0.000	0.000	0.000	0.000
282	A	291	ILE	0	-0.014	-0.011	28.463	-0.012	-0.012	0.000	0.000	0.000	0.000
283	A	292	ALA	0	-0.016	0.008	31.512	0.011	0.011	0.000	0.000	0.000	0.000
284	A	293	PHE	0	0.025	-0.008	33.037	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	294	PRO	0	0.016	0.008	35.338	0.007	0.007	0.000	0.000	0.000	0.000
286	A	295	THR	0	-0.005	-0.011	34.843	0.000	0.000	0.000	0.000	0.000	0.000
287	A	296	ASP	-1	-0.825	-0.877	37.214	0.062	0.062	0.000	0.000	0.000	0.000
288	A	297	PHE	0	0.008	0.019	38.051	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	298	ASN	0	0.010	0.002	37.823	0.010	0.010	0.000	0.000	0.000	0.000
290	A	299	GLY	0	0.002	-0.020	35.635	0.000	0.000	0.000	0.000	0.000	0.000
291	A	300	LYS	1	0.847	0.903	31.139	-0.122	-0.122	0.000	0.000	0.000	0.000
292	A	301	ALA	0	0.022	0.019	34.089	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	302	GLU	-1	-0.796	-0.862	37.222	0.052	0.052	0.000	0.000	0.000	0.000
294	A	303	ALA	0	0.010	0.009	34.103	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	304	GLU	-1	-0.741	-0.834	31.844	0.109	0.109	0.000	0.000	0.000	0.000
296	A	305	ALA	0	-0.025	0.000	35.613	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	306	VAL	0	-0.141	-0.081	37.001	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	307	GLY	0	0.056	0.045	36.260	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	308	PHE	0	-0.051	-0.015	31.335	0.001	0.001	0.000	0.000	0.000	0.000
300	A	309	ARG	1	0.897	0.940	24.127	-0.126	-0.126	0.000	0.000	0.000	0.000
301	A	310	THR	0	-0.061	-0.074	27.638	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	311	LEU	0	-0.053	-0.024	22.663	0.009	0.009	0.000	0.000	0.000	0.000
303	A	312	GLY	0	0.030	0.025	23.348	0.027	0.027	0.000	0.000	0.000	0.000
304	A	313	ARG	1	0.904	0.949	25.075	-0.159	-0.159	0.000	0.000	0.000	0.000
305	A	314	TYR	0	-0.009	-0.025	21.246	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	315	TYR	0	-0.054	-0.051	26.844	-0.017	-0.017	0.000	0.000	0.000	0.000
307	A	316	GLN	0	0.072	0.029	28.806	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	317	ARG	1	0.832	0.920	31.249	-0.089	-0.089	0.000	0.000	0.000	0.000
309	A	318	VAL	0	-0.042	-0.017	33.844	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	319	HIS	0	0.042	0.005	36.098	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	320	LYS	1	0.961	0.965	39.093	-0.041	-0.041	0.000	0.000	0.000	0.000
312	A	321	SER	0	-0.002	0.005	41.677	0.002	0.002	0.000	0.000	0.000	0.000
313	A	322	LEU	0	0.012	0.022	38.580	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	323	GLU	-1	-0.794	-0.860	36.163	0.088	0.088	0.000	0.000	0.000	0.000
315	A	324	ARG	1	0.819	0.895	32.766	-0.064	-0.064	0.000	0.000	0.000	0.000
316	A	325	TYR	0	0.005	0.000	30.773	0.012	0.012	0.000	0.000	0.000	0.000
317	A	326	PHE	0	-0.001	-0.001	27.467	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	327	TYR	0	-0.003	-0.009	27.908	0.019	0.019	0.000	0.000	0.000	0.000
319	A	328	VAL	0	0.015	0.006	23.954	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	329	PHE	0	-0.021	-0.009	27.079	0.012	0.012	0.000	0.000	0.000	0.000
321	A	330	GLU	-1	-0.745	-0.854	24.070	0.109	0.109	0.000	0.000	0.000	0.000
322	A	331	LYS	1	0.843	0.946	28.158	-0.028	-0.028	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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