FMO DATABASE

FMODB ID: L7N79

Calculation Name: 1XDW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XDW

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-27

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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4845450.149603
FMO2-HF: Nuclear repulsion	4715181.994338
FMO2-HF: Total energy	-130268.155265
FMO2-MP2: Total energy	-130641.203397

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.
-9.433	0.201	12.491	-6.642	-15.48	-0.036

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 : -0.023 / q_NPA : -0.009

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	VAL	0	-0.016	-0.017	2.447	0.310	2.477	0.913	-0.857	-2.223	0.000
4	A	4	LEU	0	-0.008	0.012	4.617	-0.195	-0.149	-0.001	-0.016	-0.029	0.000
5	A	5	CYS	0	-0.029	-0.005	8.371	0.156	0.156	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.029	-0.018	10.600	0.010	0.010	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.020	-0.023	14.128	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.070	-0.038	13.321	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.961	0.981	16.646	0.095	0.095	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.828	-0.922	19.033	-0.157	-0.157	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.035	-0.035	20.466	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.744	-0.851	16.910	-0.178	-0.178	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.009	0.016	15.102	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.047	0.027	15.585	-0.071	-0.071	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.020	-0.006	15.749	-0.044	-0.044	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.028	0.005	10.563	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.907	-0.935	11.635	-0.670	-0.670	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.044	-0.026	12.931	-0.092	-0.092	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.060	-0.039	12.243	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.044	0.020	7.328	-0.303	-0.303	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.899	0.956	9.374	0.352	0.352	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.991	-0.996	11.313	-0.957	-0.957	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.014	-0.006	6.081	0.008	0.008	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.005	0.005	5.830	-0.373	-0.373	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.049	-0.036	2.171	-3.360	-1.519	2.555	-1.194	-3.202	-0.012
26	A	26	ASP	-1	-0.910	-0.951	3.266	0.122	1.390	0.005	-0.394	-0.879	0.000
27	A	27	ILE	0	-0.012	-0.008	4.956	0.174	0.217	-0.001	-0.016	-0.025	0.000
28	A	28	LYS	1	0.980	0.994	7.221	0.285	0.285	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.026	-0.006	10.045	0.059	0.059	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.015	0.000	12.665	0.031	0.031	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.041	0.024	15.507	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.908	-0.961	17.813	0.067	0.067	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.033	0.003	17.352	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.029	-0.005	15.705	0.011	0.011	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.022	0.009	18.429	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.022	0.013	21.911	0.020	0.020	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.957	0.995	20.869	-0.139	-0.139	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.783	-0.916	20.077	0.202	0.202	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.017	-0.010	18.032	0.017	0.017	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.003	0.033	16.107	0.026	0.026	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.879	-0.962	15.213	0.466	0.466	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.097	-0.030	14.378	0.031	0.031	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.004	0.018	10.928	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.013	0.004	10.926	0.200	0.200	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.046	-0.031	9.719	-0.088	-0.088	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.057	-0.032	6.261	0.219	0.219	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.826	-0.900	2.702	2.626	4.418	3.623	-2.492	-2.923	-0.020
48	A	48	ALA	0	0.003	-0.008	3.653	-0.775	-0.081	0.222	-0.225	-0.691	0.001
49	A	49	VAL	0	-0.002	0.014	5.288	-0.968	-0.964	-0.001	-0.011	0.008	0.000
50	A	50	ILE	0	-0.036	-0.030	7.196	0.026	0.026	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.014	0.005	10.060	-0.099	-0.099	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.846	0.895	13.755	0.016	0.016	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.035	0.011	16.795	0.028	0.028	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.007	-0.015	20.057	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.036	0.030	16.899	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.039	0.001	18.759	0.014	0.014	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.030	0.032	16.346	0.021	0.021	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.045	0.022	18.183	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	LYS	1	1.011	0.989	20.127	-0.154	-0.154	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.037	-0.014	21.024	0.009	0.009	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.003	-0.012	17.791	0.028	0.028	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.005	0.009	15.234	0.060	0.060	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.811	-0.874	16.462	0.357	0.357	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.056	-0.026	16.379	0.031	0.031	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.032	-0.006	12.586	0.053	0.053	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.934	0.992	12.914	-0.371	-0.371	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.908	0.953	14.686	-0.304	-0.304	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.037	-0.022	13.056	0.013	0.013	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.037	0.001	11.636	0.094	0.094	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.036	-0.011	7.805	0.292	0.292	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.936	0.958	4.977	-2.266	-2.266	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.002	-0.002	2.276	-2.028	-1.101	1.521	-0.577	-1.869	-0.005
73	A	73	ILE	0	0.016	0.012	6.962	0.169	0.169	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.019	0.001	6.928	-0.155	-0.155	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.008	0.006	10.787	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.857	0.928	13.142	0.117	0.117	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.054	-0.049	14.696	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.055	0.036	18.076	0.012	0.012	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.005	-0.002	20.732	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.026	-0.001	18.407	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.892	-0.940	20.437	0.070	0.070	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.107	-0.045	17.539	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.011	-0.017	15.654	0.025	0.025	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.884	-0.940	19.434	0.154	0.154	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.929	0.945	18.536	-0.063	-0.063	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.890	-0.931	19.113	0.139	0.139	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.078	-0.077	20.279	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.012	-0.015	15.332	0.025	0.025	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.950	0.979	16.066	-0.094	-0.094	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.956	-0.962	17.614	0.198	0.198	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.080	-0.040	16.326	0.019	0.019	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.040	-0.024	14.740	0.053	0.053	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.037	-0.018	10.646	0.020	0.020	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.057	-0.017	7.993	-0.127	-0.127	0.000	0.000	0.000	0.000
95	A	95	MET	0	0.016	0.003	9.806	0.135	0.135	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.006	0.011	10.921	-0.094	-0.094	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.001	-0.004	12.561	0.042	0.042	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.012	0.013	14.392	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.019	0.001	16.850	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.858	0.917	19.521	0.154	0.154	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.057	0.008	19.293	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.000	0.001	21.210	0.028	0.028	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.017	-0.006	24.239	0.009	0.009	0.000	0.000	0.000	0.000
104	A	104	ASN	0	0.035	-0.003	27.251	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.011	0.035	25.783	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.037	0.019	25.909	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.023	-0.007	29.446	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.882	-0.948	31.727	-0.102	-0.102	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.035	0.017	30.973	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.027	-0.006	33.473	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.023	0.008	35.646	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.017	-0.024	35.938	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.003	-0.011	35.345	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.037	0.022	39.200	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.026	-0.014	41.297	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.048	-0.021	39.736	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.003	0.005	42.600	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.000	0.004	45.422	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.886	0.933	46.798	0.041	0.041	0.000	0.000	0.000	0.000
120	A	120	HIS	1	0.891	0.940	48.184	0.030	0.030	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.044	0.025	44.492	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.056	0.071	43.547	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	TYR	0	0.002	-0.047	45.300	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.015	-0.003	48.711	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.005	-0.041	45.680	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.016	0.003	46.613	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.851	0.932	47.720	0.025	0.025	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.001	-0.005	50.109	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.028	0.026	47.038	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.920	0.955	49.062	0.021	0.021	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.909	0.953	51.903	0.026	0.026	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.006	0.016	54.073	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.033	-0.005	53.545	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.957	0.985	56.625	0.018	0.018	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.041	0.016	57.017	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.829	-0.912	56.464	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.043	-0.001	58.232	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	PHE	0	-0.011	0.005	50.642	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.032	0.002	53.147	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.023	0.022	54.010	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.042	-0.020	51.439	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.967	1.002	51.443	0.028	0.028	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.871	-0.929	50.520	-0.040	-0.040	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.093	0.019	44.582	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.892	0.941	47.968	0.041	0.041	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.065	-0.020	49.400	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	CYS	0	-0.096	-0.041	48.248	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	THR	0	0.025	0.021	47.956	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.041	-0.018	42.023	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.064	0.033	43.639	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.045	-0.026	37.295	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.007	0.004	38.842	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.038	0.015	35.703	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.039	-0.006	35.564	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.080	0.033	31.426	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.878	0.920	24.220	0.121	0.121	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.032	0.017	26.971	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.073	0.047	30.534	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.896	0.960	30.529	0.075	0.075	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.029	0.018	30.323	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.028	0.006	33.524	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.006	0.005	35.704	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	GLN	0	0.004	-0.006	33.592	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.015	0.002	33.578	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.013	-0.012	37.993	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	HIS	0	0.030	0.022	41.057	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.029	-0.003	40.998	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	MET	0	-0.116	-0.056	41.263	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.016	-0.017	43.808	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.059	-0.006	44.739	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.016	0.009	46.184	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.021	-0.004	41.260	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.004	0.006	44.624	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.042	-0.008	41.406	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.912	-0.945	40.594	-0.023	-0.023	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.817	-0.926	35.909	-0.039	-0.039	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.008	0.013	36.192	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.055	-0.023	33.572	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.903	-0.949	38.397	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.093	-0.037	35.227	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.955	0.968	37.384	0.047	0.047	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.017	-0.003	37.300	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.025	-0.016	37.435	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.928	-0.966	39.868	-0.054	-0.054	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.923	-0.940	41.797	-0.062	-0.062	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.079	-0.057	36.143	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	CYS	0	-0.059	-0.023	40.440	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.020	0.021	42.848	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.002	-0.006	40.368	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.017	-0.006	44.044	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.010	-0.002	45.099	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.087	0.029	43.169	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.838	-0.917	46.026	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.798	-0.879	49.209	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.016	-0.006	43.909	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.079	-0.034	46.048	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.935	-0.958	48.767	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.816	0.883	50.424	0.026	0.026	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.052	-0.032	46.492	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.881	-0.934	48.518	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.012	-0.006	42.700	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.021	0.010	41.686	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.018	-0.028	36.682	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.004	0.015	35.634	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	HIS	0	-0.044	-0.023	32.406	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.034	0.028	32.807	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.008	-0.004	30.391	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	TYR	0	0.030	0.007	31.141	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.008	0.003	31.566	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.976	0.958	30.241	-0.047	-0.047	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.937	-0.958	34.701	0.019	0.019	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.019	0.002	37.221	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.022	0.002	37.819	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.055	-0.023	38.501	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.037	0.010	38.488	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.044	-0.020	40.574	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.074	0.031	42.685	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.903	0.926	45.469	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.923	-0.963	48.989	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.039	-0.007	43.054	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.048	0.006	45.655	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.921	0.962	48.807	0.004	0.004	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.823	0.894	50.464	0.010	0.010	0.000	0.000	0.000	0.000
224	A	224	MET	0	-0.008	0.035	46.070	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.901	0.947	50.791	0.027	0.027	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.831	-0.906	51.972	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	227	GLY	0	-0.073	-0.033	52.487	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.061	-0.028	48.406	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.020	-0.003	43.704	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.005	0.007	41.636	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	VAL	0	0.000	-0.001	37.069	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	ASN	0	0.030	-0.007	35.221	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	CYS	0	-0.021	-0.008	31.945	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.004	0.020	31.007	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.964	0.954	24.644	0.016	0.016	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.074	0.044	31.839	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	GLN	0	0.035	0.018	30.325	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.061	-0.023	33.373	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.056	-0.027	36.799	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.841	-0.912	39.418	0.007	0.007	0.000	0.000	0.000	0.000
241	A	241	THR	0	0.026	-0.006	39.517	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.896	-0.954	41.968	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.006	0.011	45.474	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.015	-0.014	42.452	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.002	0.004	43.973	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.819	-0.904	46.951	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.020	-0.009	48.305	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.015	-0.008	46.199	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.980	-0.978	49.506	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.050	-0.022	52.362	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	GLY	0	-0.027	-0.007	53.048	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.814	0.907	50.754	0.013	0.013	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.009	-0.007	45.795	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.005	-0.003	49.707	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.061	-0.044	46.520	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.048	0.019	38.554	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.008	0.019	39.822	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	CYS	0	-0.026	0.000	36.220	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.707	-0.833	29.934	-0.053	-0.053	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.002	0.020	29.969	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.025	-0.029	32.532	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.913	-0.949	33.256	0.021	0.021	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.068	0.027	33.439	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.840	-0.936	28.829	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.030	-0.006	28.642	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.038	-0.020	30.132	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.026	0.000	32.855	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	PHE	0	0.009	0.011	29.194	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	GLY	0	-0.056	-0.029	28.072	0.005	0.005	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.864	0.940	28.976	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.891	-0.940	31.854	-0.018	-0.018	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.027	-0.022	34.830	0.004	0.004	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.901	-0.934	37.736	-0.016	-0.016	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.037	-0.024	40.556	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	GLN	0	-0.091	-0.044	38.553	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.970	0.993	42.790	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.018	-0.006	38.708	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.985	-1.000	37.447	0.030	0.030	0.000	0.000	0.000	0.000
279	A	279	ASN	0	0.016	0.014	38.201	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.020	0.000	40.931	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.031	0.004	41.715	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.021	-0.020	35.540	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.836	-0.912	40.895	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.995	0.996	43.705	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.040	-0.018	39.903	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.013	-0.011	40.419	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.900	-0.941	42.918	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.079	-0.041	45.841	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	TYR	0	0.000	0.051	42.336	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	290	PRO	0	-0.102	-0.072	44.991	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.822	0.880	45.690	0.014	0.014	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.042	0.040	41.599	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.038	-0.034	39.652	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	ILE	0	0.024	-0.001	35.200	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.050	-0.054	32.502	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	296	PRO	0	-0.003	-0.008	30.092	0.002	0.002	0.000	0.000	0.000	0.000
297	A	297	HIS	0	-0.064	-0.024	26.338	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.091	-0.061	26.681	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.035	0.018	27.814	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	300	SER	0	-0.025	-0.012	22.666	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.034	-0.016	22.907	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	302	THR	0	0.050	0.022	24.036	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.827	-0.918	22.437	-0.199	-0.199	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.888	-0.943	21.207	-0.275	-0.275	0.000	0.000	0.000	0.000
305	A	305	ALA	0	-0.021	-0.018	20.756	-0.017	-0.017	0.000	0.000	0.000	0.000
306	A	306	VAL	0	0.006	-0.008	17.407	-0.011	-0.011	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.900	0.927	16.748	0.352	0.352	0.000	0.000	0.000	0.000
308	A	308	ASN	0	-0.021	-0.011	15.854	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	309	MET	0	-0.041	-0.017	15.587	-0.022	-0.022	0.000	0.000	0.000	0.000
310	A	310	VAL	0	-0.020	0.002	11.450	0.018	0.018	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.776	-0.866	11.170	-0.486	-0.486	0.000	0.000	0.000	0.000
312	A	312	VAL	0	-0.009	-0.004	11.491	-0.070	-0.070	0.000	0.000	0.000	0.000
313	A	313	SER	0	-0.031	-0.020	10.032	0.041	0.041	0.000	0.000	0.000	0.000
314	A	314	TYR	0	-0.049	-0.051	6.894	0.026	0.026	0.000	0.000	0.000	0.000
315	A	315	GLN	0	0.022	0.008	6.986	-0.324	-0.324	0.000	0.000	0.000	0.000
316	A	316	ASN	0	0.011	-0.018	8.746	-0.052	-0.052	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.028	-0.011	2.643	-1.287	-0.673	2.445	-0.526	-2.533	0.002
318	A	318	LYS	1	0.959	1.000	4.458	0.738	0.911	-0.001	-0.020	-0.153	0.000
319	A	319	ASP	-1	-0.785	-0.885	5.488	-0.518	-0.518	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.082	-0.031	6.036	0.130	0.130	0.000	0.000	0.000	0.000
321	A	321	ALA	0	-0.046	-0.024	2.510	-0.144	-0.158	1.211	-0.297	-0.899	-0.002
322	A	322	GLU	-1	-0.978	-0.992	4.298	-1.106	-1.027	0.000	-0.017	-0.062	0.000
323	A	323	THR	0	-0.062	-0.053	7.584	0.214	0.214	0.000	0.000	0.000	0.000
324	A	324	GLY	0	-0.046	-0.001	8.320	0.102	0.102	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.963	-1.000	9.621	0.020	0.020	0.000	0.000	0.000	0.000
326	A	326	CYS	0	-0.028	0.016	10.401	-0.051	-0.051	0.000	0.000	0.000	0.000
327	A	327	PRO	0	0.009	0.005	12.478	0.061	0.061	0.000	0.000	0.000	0.000
328	A	328	ASN	0	-0.093	-0.060	14.025	0.044	0.044	0.000	0.000	0.000	0.000
329	A	329	LYS	1	0.980	1.005	11.676	-0.090	-0.090	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.021	-0.022	14.223	-0.024	-0.024	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.915	0.963	16.386	0.040	0.040	0.000	0.000	0.000	0.000

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