FMO DATABASE

FMODB ID: 987V2

Calculation Name: 1S7J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1S7J

Chain ID: A

ChEMBL ID:

UniProt ID: Q839P3

Base Structure: X-ray

Registration Date: 2023-09-23

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	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3517577.842287
FMO2-HF: Nuclear repulsion	3416667.084574
FMO2-HF: Total energy	-100910.757713
FMO2-MP2: Total energy	-101210.023592

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.
-6.264	0.922	1.988	-3.12	-6.056	-0.019

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 : -0.022 / q_NPA : -0.026

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	-0.008	-0.003	2.747	-1.604	1.530	0.544	-1.519	-2.159	-0.008
4	A	4	PRO	0	0.031	0.014	6.043	-0.023	-0.023	0.000	0.000	0.000	0.000
5	A	5	TYR	0	-0.013	0.011	9.660	0.018	0.018	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.026	-0.024	12.484	0.112	0.112	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.011	0.021	15.950	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.006	-0.008	19.141	0.041	0.041	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.762	-0.882	22.311	-0.254	-0.254	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.010	-0.022	25.711	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.020	-0.007	27.229	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.009	0.013	29.280	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.929	-0.953	30.381	-0.086	-0.086	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.955	-0.978	30.488	-0.106	-0.106	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.018	0.003	25.349	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.049	-0.026	25.898	0.008	0.008	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.869	0.944	29.019	0.132	0.132	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.018	0.024	29.425	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.065	-0.056	28.167	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.002	0.021	23.486	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.016	0.001	21.317	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.012	0.006	16.026	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.017	-0.007	15.993	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.004	-0.016	9.592	0.012	0.012	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.012	-0.006	12.372	0.039	0.039	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.028	-0.006	7.985	-0.055	-0.055	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.864	-0.924	7.757	0.545	0.545	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.837	0.898	6.478	0.045	0.045	0.000	0.000	0.000	0.000
29	A	29	TRP	0	-0.007	-0.018	10.265	-0.170	-0.170	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.016	0.006	6.350	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.004	-0.021	10.053	0.115	0.115	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.762	-0.881	13.057	-0.507	-0.507	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.003	-0.003	14.521	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.008	-0.009	8.509	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.003	0.013	11.787	-0.096	-0.096	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.031	0.030	13.442	0.031	0.031	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.018	-0.036	12.774	0.087	0.087	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.020	0.000	8.861	-0.034	-0.034	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.001	0.007	12.943	0.029	0.029	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.067	-0.031	16.589	0.058	0.058	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.977	-0.979	12.530	-0.922	-0.922	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.048	-0.031	14.658	0.107	0.107	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.040	-0.020	16.725	0.080	0.080	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.006	0.006	18.398	0.060	0.060	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.048	-0.044	21.235	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.792	-0.878	21.650	-0.284	-0.284	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.032	-0.013	14.921	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.014	-0.005	17.808	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.029	0.006	11.402	-0.060	-0.060	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.034	-0.044	14.394	0.077	0.077	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.044	0.027	12.590	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.870	0.943	15.194	0.047	0.047	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.858	-0.922	17.422	-0.164	-0.164	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.004	0.001	19.868	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.043	-0.040	22.351	0.016	0.016	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.012	0.004	23.357	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.011	-0.013	17.871	0.019	0.019	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.048	0.064	18.443	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.023	-0.010	18.242	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.828	0.904	17.120	0.397	0.397	0.000	0.000	0.000	0.000
61	A	61	TRP	0	0.010	0.008	18.493	-0.034	-0.034	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.029	0.017	16.420	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.005	0.006	20.077	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.027	0.004	20.280	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.857	-0.896	21.362	-0.278	-0.278	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.844	0.903	21.730	0.290	0.290	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.826	-0.893	20.590	-0.335	-0.335	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.061	-0.012	22.462	0.026	0.026	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.816	-0.909	24.537	-0.206	-0.206	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.026	-0.008	26.036	0.010	0.010	0.000	0.000	0.000	0.000
71	A	71	CYS	0	-0.054	-0.040	25.061	0.009	0.009	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.028	0.018	25.822	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	HIS	0	0.035	0.006	24.567	0.013	0.013	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.081	0.041	21.874	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.025	-0.005	22.036	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.009	0.005	23.860	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.002	0.011	21.497	0.011	0.011	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.017	-0.026	18.239	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.010	0.006	20.311	0.015	0.015	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.011	0.003	22.000	0.017	0.017	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.009	-0.003	17.183	0.020	0.020	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.002	0.006	17.233	0.023	0.023	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.020	-0.034	20.050	0.024	0.024	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.105	-0.053	22.481	0.032	0.032	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.052	-0.019	17.669	0.013	0.013	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.040	-0.025	12.092	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.052	-0.020	18.625	0.017	0.017	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.011	0.023	21.528	0.011	0.011	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.006	-0.008	23.929	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.936	-0.967	26.105	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.915	-0.957	28.330	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.050	-0.045	29.573	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.031	0.010	22.191	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.044	0.015	25.524	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.016	-0.015	20.747	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.017	-0.033	22.593	0.012	0.012	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.028	-0.002	23.264	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	98	GLN	0	0.030	0.009	24.249	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.050	-0.040	25.824	0.014	0.014	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.021	0.001	28.286	0.011	0.011	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.029	-0.024	27.828	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.002	0.011	25.703	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.011	0.002	27.660	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.020	0.008	26.605	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.027	0.009	28.905	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.839	0.925	27.715	0.059	0.059	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.918	0.948	30.768	0.051	0.051	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.847	-0.913	33.955	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.884	-0.946	29.496	-0.070	-0.070	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.044	-0.014	31.320	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.003	0.009	26.836	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.012	-0.014	30.454	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.024	0.014	28.212	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.826	-0.891	31.997	-0.092	-0.092	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.029	0.000	30.852	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	116	PRO	0	-0.010	-0.005	36.011	0.007	0.007	0.000	0.000	0.000	0.000
117	A	117	TYR	0	0.019	0.025	38.929	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.007	-0.008	39.891	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.008	0.016	43.506	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.023	0.011	45.176	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.916	-0.961	46.872	-0.071	-0.071	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.859	0.919	50.135	0.062	0.062	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.005	0.017	49.538	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.015	-0.018	52.529	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.002	-0.004	53.278	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.008	0.023	51.731	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.055	0.017	53.276	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.913	-0.966	50.355	-0.087	-0.087	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.004	-0.013	49.052	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.828	-0.924	49.138	-0.074	-0.074	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.050	-0.011	51.236	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.008	0.010	45.746	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.014	-0.001	45.026	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.015	0.030	47.310	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.049	-0.043	49.301	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.883	0.965	51.857	0.061	0.061	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.032	-0.012	49.638	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	TYR	0	-0.025	-0.028	52.711	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.831	-0.872	52.193	-0.062	-0.062	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.026	0.018	50.230	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.068	-0.059	48.031	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.004	0.008	44.619	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.083	0.034	43.309	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.816	0.896	33.557	0.147	0.147	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.760	-0.878	38.239	-0.140	-0.140	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.017	0.020	41.155	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.029	-0.014	43.344	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.051	0.007	45.560	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.002	0.005	47.168	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.004	-0.022	47.097	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.821	0.888	50.704	0.067	0.067	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.737	-0.835	51.312	-0.067	-0.067	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.763	-0.886	45.072	-0.086	-0.086	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.842	-0.898	46.998	-0.076	-0.076	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.075	-0.075	48.284	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.015	0.000	43.629	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.015	0.001	43.207	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.793	0.871	43.465	0.075	0.075	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.041	0.010	44.308	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.013	0.000	42.930	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.007	-0.005	41.791	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.807	-0.862	42.732	-0.122	-0.122	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.018	-0.038	38.528	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.103	-0.060	40.448	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.018	0.002	41.878	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.019	-0.016	41.426	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.806	0.900	35.475	0.171	0.171	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.016	-0.013	40.922	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.007	0.029	44.207	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.850	-0.924	44.127	-0.102	-0.102	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.090	-0.048	44.682	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.005	0.005	42.098	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.041	-0.014	35.403	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.042	0.003	37.887	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.068	-0.029	38.786	0.008	0.008	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.001	0.012	39.682	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.007	0.013	41.946	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.001	-0.012	43.432	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.014	0.001	45.791	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.012	-0.003	47.513	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.008	0.011	47.131	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.933	-0.964	47.911	-0.065	-0.065	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.098	-0.062	46.726	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.057	-0.017	42.668	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.773	-0.838	45.801	-0.061	-0.061	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.038	-0.026	41.727	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.029	0.025	42.692	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.037	-0.035	39.847	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.776	0.848	38.782	0.120	0.120	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.003	-0.009	35.832	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.024	0.012	36.336	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.010	0.002	33.678	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.082	0.051	34.372	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.795	0.908	35.704	0.116	0.116	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.020	-0.011	31.601	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.847	0.923	25.496	0.283	0.283	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.011	0.005	27.977	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	ASN	0	0.022	-0.001	31.634	0.010	0.010	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.803	-0.895	33.553	-0.131	-0.131	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.825	-0.891	31.007	-0.210	-0.210	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.030	-0.022	29.905	0.013	0.013	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.012	0.003	31.522	0.014	0.014	0.000	0.000	0.000	0.000
203	A	203	CYS	0	0.027	0.054	31.276	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.033	-0.011	31.788	0.011	0.011	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.016	-0.004	32.685	0.009	0.009	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.059	0.036	34.412	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	HIS	0	0.015	-0.021	36.763	0.004	0.004	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.027	0.022	37.858	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.055	-0.041	39.593	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.008	-0.006	39.626	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.014	0.006	39.269	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	PRO	0	-0.018	0.002	42.489	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.026	-0.035	45.716	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	TRP	0	0.039	0.000	45.596	0.005	0.005	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.040	0.045	47.322	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.917	0.959	48.544	0.060	0.060	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.819	0.902	51.101	0.066	0.066	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.019	-0.008	49.230	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.079	-0.026	52.335	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	GLN	0	-0.052	-0.038	48.621	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	THR	0	0.007	0.007	46.231	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	THR	0	0.013	0.001	44.090	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.053	-0.015	43.969	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.016	-0.030	42.355	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.031	0.000	40.176	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	TYR	0	0.055	0.002	37.938	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	GLN	0	0.002	0.025	35.980	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.002	0.003	37.556	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	SER	0	0.019	0.007	35.104	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	PRO	0	-0.032	-0.022	34.967	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.832	0.915	26.683	0.225	0.225	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.019	0.027	33.789	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.038	0.001	33.893	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	234	PHE	0	-0.019	0.008	35.016	0.006	0.006	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.022	-0.017	34.863	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	THR	0	-0.042	0.000	36.966	0.006	0.006	0.000	0.000	0.000	0.000
237	A	237	CYS	0	-0.019	-0.018	38.126	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.895	-0.958	40.477	-0.054	-0.054	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.034	-0.021	41.614	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.963	0.991	38.934	0.067	0.067	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.884	-0.947	44.204	-0.052	-0.052	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.086	-0.057	43.004	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.793	0.867	34.371	0.091	0.091	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.008	0.005	38.529	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.015	-0.005	35.927	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.003	0.015	32.945	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.032	0.009	33.694	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.003	-0.009	32.316	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	THR	0	0.023	0.017	30.940	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.010	-0.007	25.781	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.876	0.934	26.395	0.129	0.129	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.032	-0.005	18.975	-0.021	-0.021	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.032	-0.012	20.471	0.017	0.017	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.000	-0.007	17.234	0.006	0.006	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.972	0.983	14.746	0.080	0.080	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.012	0.002	12.240	0.053	0.053	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.854	-0.903	6.980	0.095	0.095	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.023	0.005	7.347	0.034	0.034	0.000	0.000	0.000	0.000
259	A	259	TYR	0	-0.024	-0.061	2.630	-2.651	-0.984	0.500	-0.577	-1.591	-0.001
260	A	260	LEU	0	-0.058	-0.010	2.699	-1.189	1.196	0.944	-1.024	-2.306	-0.010

Top

Graph

Manual

About

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