FMO DATABASE

FMODB ID: N9RGQ

Calculation Name: 5JSZ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JSZ

Chain ID: B

ChEMBL ID:

UniProt ID: Q1GBJ0

Base Structure: X-ray

Registration Date: 2023-09-20

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	282
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3733087.743931
FMO2-HF: Nuclear repulsion	3624131.703719
FMO2-HF: Total energy	-108956.040212
FMO2-MP2: Total energy	-109274.920629

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-8.381	-4.675	0.555	-1.775	-2.486	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.023

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	B	3	ILE	0	0.013	0.033	3.806	-1.195	0.971	-0.033	-1.164	-0.969	0.004
4	B	4	LYS	1	0.922	0.959	5.876	-0.146	-0.146	0.000	0.000	0.000	0.000
5	B	5	PHE	0	0.008	-0.011	8.022	0.043	0.043	0.000	0.000	0.000	0.000
6	B	6	GLU	-1	-0.819	-0.900	10.598	-0.001	-0.001	0.000	0.000	0.000	0.000
7	B	7	ASN	0	-0.029	-0.005	13.150	0.009	0.009	0.000	0.000	0.000	0.000
8	B	8	VAL	0	-0.088	-0.024	14.538	0.016	0.016	0.000	0.000	0.000	0.000
9	B	9	SER	0	0.027	0.017	17.368	-0.006	-0.006	0.000	0.000	0.000	0.000
10	B	10	TYR	0	-0.075	-0.048	21.098	0.000	0.000	0.000	0.000	0.000	0.000
11	B	11	VAL	0	0.053	0.030	23.242	0.000	0.000	0.000	0.000	0.000	0.000
12	B	12	TYR	0	0.007	-0.007	26.998	0.000	0.000	0.000	0.000	0.000	0.000
13	B	13	SER	0	-0.039	-0.032	29.659	0.005	0.005	0.000	0.000	0.000	0.000
14	B	14	PRO	0	-0.007	-0.005	30.138	-0.002	-0.002	0.000	0.000	0.000	0.000
15	B	15	GLY	0	0.031	0.019	29.733	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	16	SER	0	-0.031	-0.012	28.770	0.006	0.006	0.000	0.000	0.000	0.000
17	B	17	PRO	0	0.018	-0.005	25.450	-0.004	-0.004	0.000	0.000	0.000	0.000
18	B	18	LEU	0	-0.022	-0.001	27.153	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	19	GLU	-1	-0.919	-0.957	30.153	-0.047	-0.047	0.000	0.000	0.000	0.000
20	B	20	ALA	0	-0.031	-0.018	28.210	-0.003	-0.003	0.000	0.000	0.000	0.000
21	B	21	ILE	0	-0.049	-0.011	28.171	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	22	GLY	0	0.007	0.010	26.225	0.000	0.000	0.000	0.000	0.000	0.000
23	B	23	LEU	0	-0.085	-0.034	19.584	-0.010	-0.010	0.000	0.000	0.000	0.000
24	B	24	ASP	-1	-0.824	-0.922	22.255	-0.067	-0.067	0.000	0.000	0.000	0.000
25	B	25	GLN	0	-0.013	-0.008	19.920	-0.008	-0.008	0.000	0.000	0.000	0.000
26	B	26	LEU	0	-0.033	-0.019	16.631	-0.012	-0.012	0.000	0.000	0.000	0.000
27	B	27	ASN	0	0.004	-0.002	13.970	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	28	PHE	0	0.019	0.002	11.583	0.002	0.002	0.000	0.000	0.000	0.000
29	B	29	SER	0	0.003	-0.027	6.589	0.204	0.204	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.024	0.009	8.105	0.109	0.109	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.799	-0.886	5.526	-2.115	-2.115	0.000	0.000	0.000	0.000
32	B	32	GLU	-1	-0.905	-0.949	2.443	-5.437	-3.949	0.589	-0.609	-1.469	-0.003
33	B	33	GLY	0	0.081	0.089	5.194	0.603	0.655	-0.001	-0.002	-0.048	0.000
34	B	34	LYS	1	0.810	0.885	8.446	1.424	1.424	0.000	0.000	0.000	0.000
35	B	35	PHE	0	0.023	0.026	10.649	0.022	0.022	0.000	0.000	0.000	0.000
36	B	36	ILE	0	0.011	0.009	10.606	0.036	0.036	0.000	0.000	0.000	0.000
37	B	37	ALA	0	0.002	0.007	14.805	0.045	0.045	0.000	0.000	0.000	0.000
38	B	38	LEU	0	-0.015	-0.016	17.868	-0.010	-0.010	0.000	0.000	0.000	0.000
39	B	39	VAL	0	0.013	0.004	19.857	0.029	0.029	0.000	0.000	0.000	0.000
40	B	40	GLY	0	0.040	-0.003	23.150	0.000	0.000	0.000	0.000	0.000	0.000
41	B	41	HIS	0	0.045	0.038	25.866	0.000	0.000	0.000	0.000	0.000	0.000
42	B	42	THR	0	0.043	0.002	28.518	-0.010	-0.010	0.000	0.000	0.000	0.000
43	B	43	GLY	0	-0.011	-0.001	29.349	0.008	0.008	0.000	0.000	0.000	0.000
44	B	44	SER	0	-0.020	0.008	25.409	0.001	0.001	0.000	0.000	0.000	0.000
45	B	45	GLY	0	0.071	0.032	24.538	0.002	0.002	0.000	0.000	0.000	0.000
46	B	46	LYS	1	0.922	0.985	21.783	0.196	0.196	0.000	0.000	0.000	0.000
47	B	47	SER	0	0.012	0.008	21.865	-0.019	-0.019	0.000	0.000	0.000	0.000
48	B	48	THR	0	0.061	0.014	22.319	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	49	LEU	0	0.009	0.012	16.034	0.003	0.003	0.000	0.000	0.000	0.000
50	B	50	MET	0	0.028	0.020	18.464	-0.023	-0.023	0.000	0.000	0.000	0.000
51	B	51	GLN	0	-0.037	-0.026	18.758	-0.010	-0.010	0.000	0.000	0.000	0.000
52	B	52	HIS	0	-0.029	-0.036	16.960	0.031	0.031	0.000	0.000	0.000	0.000
53	B	53	PHE	0	-0.007	0.012	13.776	-0.010	-0.010	0.000	0.000	0.000	0.000
54	B	54	ASN	0	0.063	0.026	14.928	-0.008	-0.008	0.000	0.000	0.000	0.000
55	B	55	ALA	0	0.010	-0.003	17.377	0.037	0.037	0.000	0.000	0.000	0.000
56	B	56	LEU	0	-0.053	-0.030	19.176	0.031	0.031	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.059	-0.011	21.473	0.022	0.022	0.000	0.000	0.000	0.000
58	B	58	LYS	1	0.905	0.955	19.763	0.087	0.087	0.000	0.000	0.000	0.000
59	B	59	PRO	0	0.026	0.014	16.872	0.007	0.007	0.000	0.000	0.000	0.000
60	B	60	THR	0	0.050	0.022	20.125	0.009	0.009	0.000	0.000	0.000	0.000
61	B	61	SER	0	0.002	0.011	20.167	0.007	0.007	0.000	0.000	0.000	0.000
62	B	62	GLY	0	-0.019	-0.016	16.522	0.015	0.015	0.000	0.000	0.000	0.000
63	B	63	LYS	1	0.871	0.913	12.423	0.027	0.027	0.000	0.000	0.000	0.000
64	B	64	ILE	0	0.039	0.022	11.257	-0.018	-0.018	0.000	0.000	0.000	0.000
65	B	65	GLU	-1	-0.965	-0.948	6.403	-0.048	-0.048	0.000	0.000	0.000	0.000
66	B	66	ILE	0	-0.009	-0.009	7.729	-0.204	-0.204	0.000	0.000	0.000	0.000
67	B	67	ALA	0	0.026	0.000	7.269	-0.222	-0.222	0.000	0.000	0.000	0.000
68	B	68	GLY	0	0.038	0.034	7.549	0.108	0.108	0.000	0.000	0.000	0.000
69	B	69	TYR	0	-0.066	-0.029	8.405	0.125	0.125	0.000	0.000	0.000	0.000
70	B	70	THR	0	0.062	0.003	10.184	-0.052	-0.052	0.000	0.000	0.000	0.000
71	B	71	ILE	0	-0.067	-0.024	12.250	0.044	0.044	0.000	0.000	0.000	0.000
72	B	72	THR	0	0.002	-0.014	15.101	-0.007	-0.007	0.000	0.000	0.000	0.000
73	B	73	PRO	0	-0.001	0.015	17.362	-0.004	-0.004	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.909	-0.960	20.803	-0.018	-0.018	0.000	0.000	0.000	0.000
75	B	75	THR	0	-0.080	-0.022	18.062	0.003	0.003	0.000	0.000	0.000	0.000
76	B	76	GLY	0	0.025	0.008	20.479	-0.005	-0.005	0.000	0.000	0.000	0.000
77	B	77	ASN	0	0.047	-0.009	21.795	-0.019	-0.019	0.000	0.000	0.000	0.000
78	B	78	LYS	1	0.965	0.977	22.182	0.002	0.002	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.003	-0.009	19.836	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	80	LEU	0	0.037	0.031	18.646	-0.013	-0.013	0.000	0.000	0.000	0.000
81	B	81	LYS	1	0.934	0.978	19.278	0.064	0.064	0.000	0.000	0.000	0.000
82	B	82	ASP	-1	-0.977	-1.006	16.972	-0.079	-0.079	0.000	0.000	0.000	0.000
83	B	83	LEU	0	0.037	0.032	13.519	-0.013	-0.013	0.000	0.000	0.000	0.000
84	B	84	ARG	1	0.896	0.946	15.392	0.114	0.114	0.000	0.000	0.000	0.000
85	B	85	ARG	1	0.975	1.014	16.732	0.152	0.152	0.000	0.000	0.000	0.000
86	B	86	LYS	1	0.908	0.966	11.781	0.141	0.141	0.000	0.000	0.000	0.000
87	B	87	VAL	0	0.013	0.011	12.259	-0.068	-0.068	0.000	0.000	0.000	0.000
88	B	88	SER	0	0.050	0.049	14.894	0.063	0.063	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.064	-0.025	17.795	-0.032	-0.032	0.000	0.000	0.000	0.000
90	B	90	ALA	0	0.010	0.010	20.276	0.025	0.025	0.000	0.000	0.000	0.000
91	B	91	PHE	0	-0.018	-0.022	23.357	-0.010	-0.010	0.000	0.000	0.000	0.000
92	B	92	GLN	0	-0.013	-0.005	25.952	0.012	0.012	0.000	0.000	0.000	0.000
93	B	93	PHE	0	-0.064	-0.028	28.469	0.008	0.008	0.000	0.000	0.000	0.000
94	B	94	SER	0	0.049	0.028	27.618	0.010	0.010	0.000	0.000	0.000	0.000
95	B	95	GLU	-1	-0.865	-0.949	29.899	-0.120	-0.120	0.000	0.000	0.000	0.000
96	B	96	ALA	0	-0.004	-0.006	33.045	0.008	0.008	0.000	0.000	0.000	0.000
97	B	97	GLN	0	-0.078	-0.044	27.111	-0.006	-0.006	0.000	0.000	0.000	0.000
98	B	98	LEU	0	-0.043	-0.002	32.033	0.002	0.002	0.000	0.000	0.000	0.000
99	B	99	PHE	0	-0.031	-0.015	32.050	0.005	0.005	0.000	0.000	0.000	0.000
100	B	100	GLU	-1	-0.899	-0.949	34.361	-0.059	-0.059	0.000	0.000	0.000	0.000
101	B	101	ASN	0	-0.005	-0.001	37.001	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	102	THR	0	-0.038	-0.047	38.147	0.004	0.004	0.000	0.000	0.000	0.000
103	B	103	VAL	0	0.074	0.061	34.400	-0.004	-0.004	0.000	0.000	0.000	0.000
104	B	104	LEU	0	0.005	-0.009	33.301	-0.006	-0.006	0.000	0.000	0.000	0.000
105	B	105	LYS	1	0.933	0.972	33.401	0.053	0.053	0.000	0.000	0.000	0.000
106	B	106	ASP	-1	-0.829	-0.930	32.583	-0.095	-0.095	0.000	0.000	0.000	0.000
107	B	107	VAL	0	-0.044	-0.024	28.187	-0.007	-0.007	0.000	0.000	0.000	0.000
108	B	108	GLU	-1	-0.863	-0.959	28.410	-0.072	-0.072	0.000	0.000	0.000	0.000
109	B	109	TYR	0	-0.070	-0.015	28.968	0.000	0.000	0.000	0.000	0.000	0.000
110	B	110	GLY	0	0.008	0.021	25.758	0.000	0.000	0.000	0.000	0.000	0.000
111	B	111	PRO	0	0.041	0.007	24.323	0.000	0.000	0.000	0.000	0.000	0.000
112	B	112	ARG	1	0.979	0.997	25.394	0.058	0.058	0.000	0.000	0.000	0.000
113	B	113	ASN	0	-0.070	-0.019	26.803	-0.008	-0.008	0.000	0.000	0.000	0.000
114	B	114	PHE	0	0.033	-0.010	21.274	0.003	0.003	0.000	0.000	0.000	0.000
115	B	115	GLY	0	-0.157	-0.080	22.421	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	116	PHE	0	0.003	0.030	21.389	0.003	0.003	0.000	0.000	0.000	0.000
117	B	117	SER	0	-0.084	-0.043	25.801	0.003	0.003	0.000	0.000	0.000	0.000
118	B	118	GLU	-1	-0.936	-0.986	29.112	-0.054	-0.054	0.000	0.000	0.000	0.000
119	B	119	ASP	-1	-0.887	-0.944	31.395	-0.031	-0.031	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.846	-0.946	25.483	-0.044	-0.044	0.000	0.000	0.000	0.000
121	B	121	ALA	0	-0.026	-0.009	27.196	-0.011	-0.011	0.000	0.000	0.000	0.000
122	B	122	ARG	1	1.023	1.018	28.796	0.043	0.043	0.000	0.000	0.000	0.000
123	B	123	GLU	-1	-0.974	-0.975	28.536	-0.065	-0.065	0.000	0.000	0.000	0.000
124	B	124	ALA	0	0.015	0.019	25.067	-0.007	-0.007	0.000	0.000	0.000	0.000
125	B	125	ALA	0	0.044	0.011	27.052	-0.012	-0.012	0.000	0.000	0.000	0.000
126	B	126	LEU	0	-0.036	-0.022	29.321	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	127	LYS	1	0.894	0.975	22.895	0.145	0.145	0.000	0.000	0.000	0.000
128	B	128	TRP	0	-0.015	-0.041	20.617	-0.015	-0.015	0.000	0.000	0.000	0.000
129	B	129	LEU	0	0.034	0.024	27.067	-0.007	-0.007	0.000	0.000	0.000	0.000
130	B	130	LYS	1	0.823	0.924	30.554	0.090	0.090	0.000	0.000	0.000	0.000
131	B	131	LYS	1	0.852	0.957	21.928	0.191	0.191	0.000	0.000	0.000	0.000
132	B	132	VAL	0	-0.042	-0.007	26.977	-0.009	-0.009	0.000	0.000	0.000	0.000
133	B	133	GLY	0	-0.001	0.000	28.274	0.002	0.002	0.000	0.000	0.000	0.000
134	B	134	LEU	0	-0.047	-0.031	31.636	0.002	0.002	0.000	0.000	0.000	0.000
135	B	135	LYN	0	0.030	0.006	34.492	0.001	0.001	0.000	0.000	0.000	0.000
136	B	136	ASP	-1	-0.890	-0.973	36.693	-0.073	-0.073	0.000	0.000	0.000	0.000
137	B	137	ASP	-1	-0.941	-0.960	37.968	-0.053	-0.053	0.000	0.000	0.000	0.000
138	B	138	LEU	0	-0.025	-0.011	37.814	0.000	0.000	0.000	0.000	0.000	0.000
139	B	139	ILE	0	-0.031	-0.014	34.742	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	140	GLU	-1	-0.919	-0.971	38.175	-0.051	-0.051	0.000	0.000	0.000	0.000
141	B	141	HIS	0	-0.050	-0.028	39.600	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	142	SER	0	-0.011	-0.001	40.423	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	143	PRO	0	0.065	0.025	36.646	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	PHE	0	-0.041	-0.026	38.246	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.938	-0.955	41.045	-0.056	-0.056	0.000	0.000	0.000	0.000
146	B	146	LEU	0	-0.066	-0.012	37.103	0.000	0.000	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.020	-0.016	39.285	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	148	GLY	0	0.080	0.017	38.200	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.004	0.000	35.276	-0.006	-0.006	0.000	0.000	0.000	0.000
150	B	150	GLN	0	0.001	-0.014	34.029	-0.004	-0.004	0.000	0.000	0.000	0.000
151	B	151	MET	0	0.042	0.036	34.432	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	152	ARG	1	0.859	0.933	29.611	0.139	0.139	0.000	0.000	0.000	0.000
153	B	153	ARG	1	0.881	0.955	29.785	0.112	0.112	0.000	0.000	0.000	0.000
154	B	154	VAL	0	0.038	0.026	29.530	-0.007	-0.007	0.000	0.000	0.000	0.000
155	B	155	ALA	0	0.031	0.023	29.078	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	156	LEU	0	-0.015	-0.011	24.374	-0.010	-0.010	0.000	0.000	0.000	0.000
157	B	157	ALA	0	0.019	-0.003	25.071	-0.012	-0.012	0.000	0.000	0.000	0.000
158	B	158	GLY	0	0.004	0.006	26.151	0.001	0.001	0.000	0.000	0.000	0.000
159	B	159	VAL	0	-0.071	-0.036	22.229	0.000	0.000	0.000	0.000	0.000	0.000
160	B	160	LEU	0	-0.017	-0.018	20.116	-0.023	-0.023	0.000	0.000	0.000	0.000
161	B	161	ALA	0	-0.005	0.013	21.898	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	162	TYR	0	-0.075	-0.075	19.081	0.020	0.020	0.000	0.000	0.000	0.000
163	B	163	GLU	-1	-0.941	-0.977	18.660	-0.171	-0.171	0.000	0.000	0.000	0.000
164	B	164	PRO	0	-0.040	-0.010	15.862	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	165	GLU	-1	-0.893	-0.935	9.123	-0.540	-0.540	0.000	0.000	0.000	0.000
166	B	166	ILE	0	-0.013	-0.016	8.897	-0.087	-0.087	0.000	0.000	0.000	0.000
167	B	167	ILE	0	0.024	0.024	12.916	0.099	0.099	0.000	0.000	0.000	0.000
168	B	168	CYS	0	-0.030	-0.005	16.443	-0.039	-0.039	0.000	0.000	0.000	0.000
169	B	169	LEU	0	0.002	0.009	18.042	0.049	0.049	0.000	0.000	0.000	0.000
170	B	170	ASP	-1	-0.849	-0.940	21.486	-0.208	-0.208	0.000	0.000	0.000	0.000
171	B	171	GLU	-1	-0.841	-0.921	24.147	-0.177	-0.177	0.000	0.000	0.000	0.000
172	B	172	PRO	0	0.028	0.030	23.299	0.018	0.018	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.055	-0.006	26.423	0.015	0.015	0.000	0.000	0.000	0.000
174	B	174	ALA	0	-0.035	-0.015	28.685	0.012	0.012	0.000	0.000	0.000	0.000
175	B	175	GLY	0	-0.002	-0.009	31.290	0.004	0.004	0.000	0.000	0.000	0.000
176	B	176	LEU	0	-0.021	0.013	30.693	0.007	0.007	0.000	0.000	0.000	0.000
177	B	177	ASP	-1	-0.869	-0.938	34.262	-0.112	-0.112	0.000	0.000	0.000	0.000
178	B	178	PRO	0	-0.005	-0.031	33.987	-0.006	-0.006	0.000	0.000	0.000	0.000
179	B	179	MET	0	0.003	0.001	32.903	-0.006	-0.006	0.000	0.000	0.000	0.000
180	B	180	GLY	0	0.075	0.052	32.386	-0.005	-0.005	0.000	0.000	0.000	0.000
181	B	181	ARG	1	0.844	0.920	28.457	0.160	0.160	0.000	0.000	0.000	0.000
182	B	182	LEU	0	0.004	0.013	27.676	-0.013	-0.013	0.000	0.000	0.000	0.000
183	B	183	GLU	-1	-0.902	-0.942	27.406	-0.138	-0.138	0.000	0.000	0.000	0.000
184	B	184	MET	0	-0.035	-0.013	25.562	-0.013	-0.013	0.000	0.000	0.000	0.000
185	B	185	MET	0	-0.017	-0.029	23.407	-0.024	-0.024	0.000	0.000	0.000	0.000
186	B	186	GLN	0	0.000	0.020	22.537	-0.025	-0.025	0.000	0.000	0.000	0.000
187	B	187	LEU	0	0.020	0.022	22.370	-0.015	-0.015	0.000	0.000	0.000	0.000
188	B	188	PHE	0	0.006	-0.021	19.291	-0.014	-0.014	0.000	0.000	0.000	0.000
189	B	189	LYS	1	0.881	0.940	16.623	0.397	0.397	0.000	0.000	0.000	0.000
190	B	190	ASP	-1	-0.931	-0.968	18.405	-0.250	-0.250	0.000	0.000	0.000	0.000
191	B	191	TYR	0	-0.096	-0.075	15.883	0.019	0.019	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.047	0.030	12.628	0.072	0.072	0.000	0.000	0.000	0.000
193	B	193	ALA	0	-0.057	-0.017	13.483	-0.065	-0.065	0.000	0.000	0.000	0.000
194	B	194	ALA	0	-0.076	-0.032	15.239	0.026	0.026	0.000	0.000	0.000	0.000
195	B	195	GLY	0	-0.024	-0.006	11.051	0.038	0.038	0.000	0.000	0.000	0.000
196	B	196	HIS	0	-0.050	-0.017	10.295	-0.083	-0.083	0.000	0.000	0.000	0.000
197	B	197	THR	0	-0.044	-0.073	8.428	0.009	0.009	0.000	0.000	0.000	0.000
198	B	198	VAL	0	-0.017	-0.008	11.136	0.138	0.138	0.000	0.000	0.000	0.000
199	B	199	ILE	0	-0.042	-0.020	12.696	-0.018	-0.018	0.000	0.000	0.000	0.000
200	B	200	LEU	0	0.029	0.013	16.307	0.049	0.049	0.000	0.000	0.000	0.000
201	B	201	VAL	0	-0.045	-0.030	19.749	0.001	0.001	0.000	0.000	0.000	0.000
202	B	202	THR	0	0.031	0.022	22.373	0.022	0.022	0.000	0.000	0.000	0.000
203	B	203	HIS	0	-0.026	-0.038	25.270	-0.011	-0.011	0.000	0.000	0.000	0.000
204	B	204	ASN	0	-0.077	-0.040	27.653	0.004	0.004	0.000	0.000	0.000	0.000
205	B	205	MET	0	0.042	0.012	26.071	-0.019	-0.019	0.000	0.000	0.000	0.000
206	B	206	ASP	-1	-0.935	-0.967	26.503	-0.155	-0.155	0.000	0.000	0.000	0.000
207	B	207	ASP	-1	-0.834	-0.916	24.869	-0.226	-0.226	0.000	0.000	0.000	0.000
208	B	208	VAL	0	0.019	-0.002	21.212	-0.025	-0.025	0.000	0.000	0.000	0.000
209	B	209	ALA	0	-0.058	-0.042	21.493	-0.024	-0.024	0.000	0.000	0.000	0.000
210	B	210	ASP	-1	-0.897	-0.927	22.699	-0.206	-0.206	0.000	0.000	0.000	0.000
211	B	211	TYR	0	-0.038	-0.021	20.621	-0.004	-0.004	0.000	0.000	0.000	0.000
212	B	212	ALA	0	-0.025	-0.011	17.529	-0.040	-0.040	0.000	0.000	0.000	0.000
213	B	213	ASP	-1	-0.855	-0.933	13.236	-0.635	-0.635	0.000	0.000	0.000	0.000
214	B	214	ASP	-1	-0.945	-0.983	13.083	-0.665	-0.665	0.000	0.000	0.000	0.000
215	B	215	VAL	0	-0.008	0.008	15.589	-0.012	-0.012	0.000	0.000	0.000	0.000
216	B	216	LEU	0	0.009	0.006	14.324	0.025	0.025	0.000	0.000	0.000	0.000
217	B	217	ALA	0	0.010	0.004	18.208	0.017	0.017	0.000	0.000	0.000	0.000
218	B	218	LEU	0	-0.021	-0.018	20.116	0.008	0.008	0.000	0.000	0.000	0.000
219	B	219	GLU	-1	-0.946	-0.997	23.160	-0.109	-0.109	0.000	0.000	0.000	0.000
220	B	220	HIS	0	-0.033	-0.030	26.427	0.001	0.001	0.000	0.000	0.000	0.000
221	B	221	GLY	0	0.050	0.037	24.158	0.007	0.007	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.938	0.976	22.490	0.084	0.084	0.000	0.000	0.000	0.000
223	B	223	LEU	0	0.005	0.003	16.486	-0.007	-0.007	0.000	0.000	0.000	0.000
224	B	224	ILE	0	-0.076	-0.031	20.592	0.013	0.013	0.000	0.000	0.000	0.000
225	B	225	LYS	1	0.897	0.940	20.792	0.186	0.186	0.000	0.000	0.000	0.000
226	B	226	HIS	0	-0.041	-0.031	11.883	0.068	0.068	0.000	0.000	0.000	0.000
227	B	227	ALA	0	-0.027	-0.004	16.693	0.021	0.021	0.000	0.000	0.000	0.000
228	B	228	SER	0	0.056	-0.004	16.734	-0.009	-0.009	0.000	0.000	0.000	0.000
229	B	229	PRO	0	0.080	0.029	17.854	0.044	0.044	0.000	0.000	0.000	0.000
230	B	230	LYS	1	0.904	0.948	21.017	0.221	0.221	0.000	0.000	0.000	0.000
231	B	231	GLU	-1	-0.927	-0.948	17.822	-0.263	-0.263	0.000	0.000	0.000	0.000
232	B	232	VAL	0	-0.058	-0.015	20.749	0.025	0.025	0.000	0.000	0.000	0.000
233	B	233	PHE	0	0.043	-0.009	23.419	0.018	0.018	0.000	0.000	0.000	0.000
234	B	234	LYS	1	0.900	0.973	23.851	0.170	0.170	0.000	0.000	0.000	0.000
235	B	235	ASP	-1	-0.920	-0.963	27.809	-0.099	-0.099	0.000	0.000	0.000	0.000
236	B	236	SER	0	0.047	0.020	29.890	-0.002	-0.002	0.000	0.000	0.000	0.000
237	B	237	GLU	-1	-0.931	-0.967	33.214	-0.081	-0.081	0.000	0.000	0.000	0.000
238	B	238	TRP	0	0.053	0.020	24.874	-0.004	-0.004	0.000	0.000	0.000	0.000
239	B	239	LEU	0	-0.022	-0.010	27.581	-0.003	-0.003	0.000	0.000	0.000	0.000
240	B	240	GLN	0	-0.012	-0.002	30.397	-0.002	-0.002	0.000	0.000	0.000	0.000
241	B	241	LYS	1	0.883	0.946	33.370	0.078	0.078	0.000	0.000	0.000	0.000
242	B	242	HIS	1	0.897	0.963	27.475	0.120	0.120	0.000	0.000	0.000	0.000
243	B	243	HIS	0	-0.024	-0.003	31.869	0.003	0.003	0.000	0.000	0.000	0.000
244	B	244	LEU	0	0.023	0.001	25.981	-0.008	-0.008	0.000	0.000	0.000	0.000
245	B	245	ALA	0	-0.014	0.004	29.891	0.009	0.009	0.000	0.000	0.000	0.000
246	B	246	GLU	-1	-0.867	-0.946	29.361	-0.130	-0.130	0.000	0.000	0.000	0.000
247	B	247	PRO	0	0.064	0.059	27.232	0.009	0.009	0.000	0.000	0.000	0.000
248	B	248	ARG	1	0.951	0.964	29.954	0.113	0.113	0.000	0.000	0.000	0.000
249	B	249	SER	0	0.019	-0.008	31.043	0.012	0.012	0.000	0.000	0.000	0.000
250	B	250	ALA	0	0.019	0.020	30.116	0.006	0.006	0.000	0.000	0.000	0.000
251	B	251	ARG	1	0.955	0.976	32.200	0.127	0.127	0.000	0.000	0.000	0.000
252	B	252	PHE	0	-0.074	-0.042	35.476	0.008	0.008	0.000	0.000	0.000	0.000
253	B	253	ALA	0	0.022	0.009	34.233	0.006	0.006	0.000	0.000	0.000	0.000
254	B	254	ALA	0	0.096	0.047	35.705	0.006	0.006	0.000	0.000	0.000	0.000
255	B	255	LYS	1	0.881	0.941	37.355	0.083	0.083	0.000	0.000	0.000	0.000
256	B	256	LEU	0	-0.003	-0.011	38.992	0.006	0.006	0.000	0.000	0.000	0.000
257	B	257	GLU	-1	-0.860	-0.933	37.190	-0.081	-0.081	0.000	0.000	0.000	0.000
258	B	258	ALA	0	-0.080	-0.027	41.001	0.004	0.004	0.000	0.000	0.000	0.000
259	B	259	ALA	0	-0.058	-0.027	43.695	0.004	0.004	0.000	0.000	0.000	0.000
260	B	260	GLY	0	-0.028	0.007	43.205	0.003	0.003	0.000	0.000	0.000	0.000
261	B	261	LEU	0	-0.028	-0.025	41.136	0.002	0.002	0.000	0.000	0.000	0.000
262	B	262	LYS	1	0.900	0.959	36.173	0.078	0.078	0.000	0.000	0.000	0.000
263	B	263	LEU	0	0.038	0.017	35.176	0.000	0.000	0.000	0.000	0.000	0.000
264	B	264	PRO	0	-0.103	-0.038	33.120	-0.002	-0.002	0.000	0.000	0.000	0.000
265	B	265	GLY	0	0.010	0.003	29.914	-0.006	-0.006	0.000	0.000	0.000	0.000
266	B	266	GLN	0	0.005	-0.010	26.028	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	267	PRO	0	0.056	0.021	27.750	-0.013	-0.013	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.023	0.024	24.577	-0.007	-0.007	0.000	0.000	0.000	0.000
269	B	269	THR	0	0.001	0.016	26.832	-0.004	-0.004	0.000	0.000	0.000	0.000
270	B	270	MET	0	0.029	-0.001	28.908	0.013	0.013	0.000	0.000	0.000	0.000
271	B	271	PRO	0	0.020	0.004	29.232	0.009	0.009	0.000	0.000	0.000	0.000
272	B	272	GLU	-1	-0.808	-0.916	25.660	-0.188	-0.188	0.000	0.000	0.000	0.000
273	B	273	LEU	0	-0.101	-0.040	30.058	0.008	0.008	0.000	0.000	0.000	0.000
274	B	274	ALA	0	-0.001	-0.009	33.159	0.008	0.008	0.000	0.000	0.000	0.000
275	B	275	ASP	-1	-0.885	-0.939	31.711	-0.108	-0.108	0.000	0.000	0.000	0.000
276	B	276	ALA	0	-0.009	-0.012	32.689	0.007	0.007	0.000	0.000	0.000	0.000
277	B	277	ILE	0	0.024	0.013	34.640	0.006	0.006	0.000	0.000	0.000	0.000
278	B	278	LYS	1	0.920	0.964	37.338	0.076	0.076	0.000	0.000	0.000	0.000
279	B	279	GLN	0	-0.057	-0.050	33.626	0.001	0.001	0.000	0.000	0.000	0.000
280	B	280	SER	0	-0.043	-0.021	37.626	0.003	0.003	0.000	0.000	0.000	0.000
281	B	281	LEU	0	-0.049	0.012	39.321	0.004	0.004	0.000	0.000	0.000	0.000
282	B	282	LYS	1	0.934	0.968	40.228	0.065	0.065	0.000	0.000	0.000	0.000

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