FMO DATABASE

FMODB ID: 7M22K

Calculation Name: 4KM3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KM3

Chain ID: A

ChEMBL ID:

UniProt ID: B2IQ22

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	286
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4096456.294993
FMO2-HF: Nuclear repulsion	3982330.078166
FMO2-HF: Total energy	-114126.216827
FMO2-MP2: Total energy	-114449.402628

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.
-14.518	-5.641	8.668	-7.575	-9.968	-0.055

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 : 0.040 / q_NPA : 0.038

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	THR	0	-0.044	-0.030	2.485	-2.617	1.551	0.502	-2.051	-2.619	0.006
4	A	4	LEU	0	-0.058	-0.032	4.894	-0.241	-0.155	-0.001	-0.012	-0.072	0.000
5	A	5	LYS	1	0.928	0.983	3.499	4.185	4.372	0.000	-0.041	-0.147	0.000
6	A	6	SER	0	-0.018	-0.004	7.346	0.446	0.446	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.042	0.005	9.997	-0.062	-0.062	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.957	0.960	12.029	0.703	0.703	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.870	-0.943	5.001	-3.007	-2.989	-0.001	0.000	-0.016	0.000
10	A	10	ILE	0	0.025	0.015	9.809	-0.084	-0.084	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.959	-0.978	11.178	-0.605	-0.605	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.006	-0.003	10.818	0.052	0.052	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.030	-0.004	7.264	0.075	0.075	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.846	-0.903	12.248	-0.506	-0.506	0.000	0.000	0.000	0.000
15	A	15	LYS	1	1.012	1.020	15.703	0.540	0.540	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.081	-0.047	13.481	0.076	0.076	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.036	-0.020	15.585	0.036	0.036	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.918	-0.953	16.803	-0.403	-0.403	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.079	-0.053	18.855	0.057	0.057	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.014	0.005	16.265	0.052	0.052	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.028	0.015	20.028	0.049	0.049	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.033	0.032	22.122	0.048	0.048	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.016	0.002	22.091	0.034	0.034	0.000	0.000	0.000	0.000
24	A	24	HIS	1	0.851	0.914	19.759	0.298	0.298	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.024	-0.017	24.726	0.023	0.023	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.008	0.009	27.866	0.017	0.017	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.054	-0.037	24.952	0.017	0.017	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.858	0.951	26.649	0.217	0.217	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.908	-0.937	31.072	-0.119	-0.119	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.085	-0.048	30.203	0.011	0.011	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.003	0.001	28.026	0.012	0.012	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.909	0.971	32.638	0.090	0.090	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.031	0.003	36.257	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.058	-0.024	38.401	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.026	-0.001	34.636	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.762	-0.895	34.188	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	37	MET	0	0.026	0.014	29.264	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.065	-0.036	27.972	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.889	-0.962	30.269	-0.072	-0.072	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.021	-0.008	25.640	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.683	-0.833	24.195	-0.094	-0.094	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.902	-0.962	26.654	-0.081	-0.081	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.016	0.006	26.809	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.037	0.013	22.050	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.810	0.879	24.324	0.040	0.040	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.891	0.944	25.381	0.125	0.125	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.884	0.906	25.182	0.227	0.227	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.013	0.019	21.100	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.867	0.948	22.340	0.094	0.094	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-1.044	-1.008	25.013	-0.162	-0.162	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.879	-0.930	22.465	-0.251	-0.251	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.043	-0.035	19.860	0.025	0.025	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.054	0.023	16.003	-0.042	-0.042	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.020	-0.002	15.140	0.048	0.048	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.031	0.008	16.493	-0.046	-0.046	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.021	-0.031	11.436	0.054	0.054	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.052	0.005	15.254	0.044	0.044	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.058	-0.006	16.326	0.047	0.047	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.067	-0.050	17.880	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.030	0.025	13.564	0.042	0.042	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.898	-0.958	14.938	0.428	0.428	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.001	-0.009	15.971	0.026	0.026	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.050	-0.018	18.454	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.077	-0.027	21.417	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.051	-0.017	22.598	-0.032	-0.032	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.825	-0.905	19.490	0.280	0.280	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.116	-0.109	18.025	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.032	0.013	19.828	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.080	-0.044	21.299	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.015	-0.044	20.085	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.006	0.020	19.420	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.031	0.077	18.874	0.037	0.037	0.000	0.000	0.000	0.000
73	A	73	CYS	0	-0.045	-0.019	21.338	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.013	0.003	22.568	0.019	0.019	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.012	-0.015	24.851	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.003	-0.008	28.404	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.786	-0.886	28.762	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.868	-0.919	25.844	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.004	-0.002	21.569	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.030	-0.022	18.634	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	81	HIS	0	0.044	0.008	14.795	0.026	0.026	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.037	0.026	20.123	0.025	0.025	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.017	0.010	22.320	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.010	0.040	23.930	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.821	0.857	26.882	0.021	0.021	0.000	0.000	0.000	0.000
86	A	86	HIS	1	0.861	0.922	30.475	0.018	0.018	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.066	-0.079	32.766	0.011	0.011	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.023	0.008	34.540	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.034	0.000	32.041	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.955	0.975	36.013	0.022	0.022	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.877	-0.962	36.927	-0.061	-0.061	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.011	0.002	36.933	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.809	-0.826	33.026	-0.037	-0.037	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.009	-0.011	27.844	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.035	-0.018	26.487	0.009	0.009	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.826	0.900	22.817	0.043	0.043	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.007	-0.002	22.266	0.015	0.015	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.779	-0.910	16.396	-0.276	-0.276	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.032	-0.024	17.148	0.038	0.038	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.070	0.043	11.760	-0.062	-0.062	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.037	-0.023	14.888	0.081	0.081	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.024	0.021	12.844	-0.103	-0.103	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.035	-0.010	13.280	0.115	0.115	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.002	0.005	14.598	-0.058	-0.058	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.032	-0.029	15.197	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.028	-0.019	17.958	0.042	0.042	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.893	0.929	20.400	0.189	0.189	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.003	0.002	23.021	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.919	-0.960	23.192	-0.069	-0.069	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.022	0.016	21.620	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.060	-0.035	19.856	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.029	-0.008	16.756	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.101	0.076	18.500	0.020	0.020	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.901	0.925	20.376	0.108	0.108	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.012	0.014	19.827	0.015	0.015	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.052	-0.017	23.374	0.014	0.014	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.068	0.027	26.908	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.050	0.011	21.848	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.031	0.015	25.394	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.108	-0.073	23.003	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.760	-0.869	25.138	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.055	-0.014	23.915	0.020	0.020	0.000	0.000	0.000	0.000
123	A	123	MET	0	0.030	0.016	22.813	0.010	0.010	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.865	0.944	19.590	0.042	0.042	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.921	0.974	16.419	-0.290	-0.290	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.003	0.003	15.887	0.021	0.021	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.030	0.008	13.784	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	128	GLN	0	0.023	0.013	11.603	0.038	0.038	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.049	-0.009	9.755	0.099	0.099	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.007	0.037	5.778	-0.055	-0.055	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.032	-0.028	7.710	0.047	0.047	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.074	-0.028	9.894	0.065	0.065	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.039	0.017	8.270	-0.310	-0.310	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.010	-0.020	7.709	0.236	0.236	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.001	-0.007	11.687	-0.104	-0.104	0.000	0.000	0.000	0.000
136	A	136	ASH	0	0.024	0.024	11.449	0.130	0.130	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.053	-0.040	13.065	-0.047	-0.047	0.000	0.000	0.000	0.000
138	A	138	CYS	0	0.017	0.035	16.106	0.053	0.053	0.000	0.000	0.000	0.000
139	A	139	TRP	0	-0.074	-0.038	18.654	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.032	0.022	22.068	0.023	0.023	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.061	-0.038	24.831	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.025	0.008	28.752	0.010	0.010	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.012	0.014	32.254	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.005	0.006	34.494	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.048	-0.024	37.015	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.019	0.002	34.861	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.056	0.009	36.874	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.883	-0.950	37.056	-0.056	-0.056	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.943	-0.973	34.738	-0.036	-0.036	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.033	0.014	31.889	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.869	0.943	32.161	0.101	0.101	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.059	0.025	32.457	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.019	0.040	27.657	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.045	-0.044	27.783	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.859	-0.937	27.636	-0.138	-0.138	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.084	-0.038	27.740	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.010	-0.010	22.718	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.895	0.966	23.606	0.149	0.149	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.892	-0.965	23.979	-0.201	-0.201	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.007	0.019	23.665	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.006	0.033	18.215	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	162	TYR	0	-0.038	-0.058	20.483	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.932	0.973	22.640	0.150	0.150	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.024	-0.002	19.538	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.055	-0.028	17.380	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.952	-0.972	19.395	-0.226	-0.226	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.020	-0.003	19.816	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.052	-0.006	16.086	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.017	0.001	17.867	-0.036	-0.036	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.007	-0.027	16.696	0.017	0.017	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.105	-0.051	18.112	0.041	0.041	0.000	0.000	0.000	0.000
172	A	172	ASN	0	0.030	0.040	19.389	0.051	0.051	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.799	0.865	16.502	0.049	0.049	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.049	0.022	10.759	0.012	0.012	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.058	-0.030	15.308	0.012	0.012	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.764	-0.886	18.175	-0.166	-0.166	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.031	0.026	15.204	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.051	0.030	17.677	0.016	0.016	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.085	-0.033	18.688	0.027	0.027	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.085	0.041	22.190	0.014	0.014	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.060	-0.014	18.081	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.008	-0.005	21.966	0.025	0.025	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.977	-0.984	23.483	-0.086	-0.086	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.022	0.021	26.025	0.012	0.012	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.038	0.010	25.649	0.008	0.008	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.823	-0.918	26.280	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.084	-0.044	28.837	0.009	0.009	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.753	0.869	30.692	0.090	0.090	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.024	0.003	32.392	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.046	-0.021	28.364	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.046	0.033	27.647	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.031	-0.023	21.498	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.015	0.009	20.121	0.018	0.018	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.853	0.921	19.093	-0.036	-0.036	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.879	-0.949	18.194	0.148	0.148	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.067	-0.033	16.066	0.050	0.050	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.085	0.044	11.428	-0.047	-0.047	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.017	-0.010	11.108	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	199	HIS	0	-0.095	-0.060	9.823	0.138	0.138	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.039	0.018	6.393	0.369	0.369	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.027	0.000	6.526	-0.076	-0.076	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.056	0.028	7.788	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.055	-0.032	8.447	-0.090	-0.090	0.000	0.000	0.000	0.000
204	A	204	THR	0	0.000	-0.002	11.654	-0.065	-0.065	0.000	0.000	0.000	0.000
205	A	205	MET	0	0.008	0.016	6.226	-0.238	-0.238	0.000	0.000	0.000	0.000
206	A	206	HIS	0	0.001	-0.003	7.248	-0.108	-0.108	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.954	-0.988	2.488	-4.638	-1.655	4.088	-2.944	-4.127	-0.029
208	A	208	GLU	-1	-0.880	-0.951	2.156	-9.944	-8.908	4.082	-2.500	-2.618	-0.032
209	A	209	PRO	0	-0.045	-0.012	3.791	0.700	1.028	-0.001	-0.024	-0.302	0.000
210	A	210	MET	0	0.050	0.035	5.189	0.249	0.320	-0.001	-0.003	-0.067	0.000
211	A	211	VAL	0	-0.079	-0.022	8.721	0.152	0.152	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.005	0.017	11.850	0.035	0.035	0.000	0.000	0.000	0.000
213	A	213	ASN	0	0.012	-0.020	14.557	-0.068	-0.068	0.000	0.000	0.000	0.000
214	A	214	TYR	0	0.057	0.028	17.302	0.026	0.026	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.013	-0.005	18.402	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.040	-0.016	20.032	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.100	0.062	20.296	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	218	GLY	0	-0.023	-0.023	20.617	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.910	0.949	17.995	-0.035	-0.035	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.052	0.028	14.141	0.034	0.034	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.038	0.018	8.629	0.022	0.022	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.944	0.984	12.917	0.243	0.243	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.025	0.004	13.266	-0.030	-0.030	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.858	0.908	12.603	0.489	0.489	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.831	-0.945	13.078	-0.575	-0.575	0.000	0.000	0.000	0.000
226	A	226	GLY	0	-0.045	-0.020	11.780	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	MET	0	-0.031	0.031	8.774	-0.127	-0.127	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.011	0.004	7.400	0.265	0.265	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.030	-0.012	7.813	-0.434	-0.434	0.000	0.000	0.000	0.000
230	A	230	THR	0	0.039	0.029	8.465	0.126	0.126	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.026	-0.025	11.104	0.041	0.041	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.853	-0.945	13.258	-0.235	-0.235	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.002	-0.001	16.237	0.047	0.047	0.000	0.000	0.000	0.000
234	A	234	MET	0	0.014	0.023	16.405	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.043	-0.025	20.932	0.010	0.010	0.000	0.000	0.000	0.000
236	A	236	ASN	0	0.007	-0.008	24.439	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.014	-0.004	27.480	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.010	0.006	31.189	0.006	0.006	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.873	-0.931	29.676	0.029	0.029	0.000	0.000	0.000	0.000
240	A	240	TRP	0	-0.050	-0.025	23.671	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.913	-0.951	24.601	0.067	0.067	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.051	-0.026	21.274	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.891	-0.947	25.343	0.088	0.088	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.026	-0.061	21.799	0.017	0.017	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.871	-0.908	24.448	0.097	0.097	0.000	0.000	0.000	0.000
246	A	246	MET	0	0.039	0.013	25.836	0.019	0.019	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.847	0.920	28.194	-0.102	-0.102	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.004	-0.036	24.607	0.006	0.006	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.013	0.007	23.348	0.014	0.014	0.000	0.000	0.000	0.000
250	A	250	TRP	0	-0.046	-0.013	16.396	0.015	0.015	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.014	-0.011	21.533	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	HIS	1	0.872	0.945	18.454	-0.121	-0.121	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.964	0.979	23.340	-0.051	-0.051	0.000	0.000	0.000	0.000
254	A	254	THR	0	0.018	0.026	26.450	0.014	0.014	0.000	0.000	0.000	0.000
255	A	255	ILE	0	-0.005	-0.004	27.966	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.829	-0.902	30.144	0.012	0.012	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.048	-0.016	31.916	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.026	-0.005	31.892	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.024	-0.011	30.465	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	SER	0	0.027	-0.017	24.574	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	CYS	0	-0.098	-0.047	24.716	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	262	GLN	0	0.048	0.023	17.103	-0.020	-0.020	0.000	0.000	0.000	0.000
263	A	263	TYR	0	-0.027	-0.021	20.514	0.007	0.007	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.768	-0.925	12.868	-0.480	-0.480	0.000	0.000	0.000	0.000
265	A	265	HIS	1	0.793	0.902	15.823	0.437	0.437	0.000	0.000	0.000	0.000
266	A	266	GLN	0	0.091	0.037	10.411	-0.111	-0.111	0.000	0.000	0.000	0.000
267	A	267	PHE	0	-0.012	-0.017	12.717	0.096	0.096	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.020	0.022	12.148	-0.177	-0.177	0.000	0.000	0.000	0.000
269	A	269	ILE	0	-0.003	0.008	13.209	0.129	0.129	0.000	0.000	0.000	0.000
270	A	270	THR	0	-0.011	-0.004	15.060	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.932	0.949	17.793	0.444	0.444	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.980	-0.990	20.785	-0.363	-0.363	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.027	0.015	21.098	0.038	0.038	0.000	0.000	0.000	0.000
274	A	274	PRO	0	-0.047	0.005	17.769	-0.058	-0.058	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.046	0.011	17.048	0.041	0.041	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.010	-0.035	16.931	-0.098	-0.098	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.010	-0.004	12.409	0.016	0.016	0.000	0.000	0.000	0.000
278	A	278	THR	0	0.057	0.060	15.144	0.023	0.023	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.016	-0.017	17.980	0.057	0.057	0.000	0.000	0.000	0.000
280	A	280	GLN	0	0.049	0.013	21.561	0.032	0.032	0.000	0.000	0.000	0.000
281	A	281	GLY	0	-0.039	-0.041	24.516	0.033	0.033	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.941	-0.942	26.366	-0.214	-0.214	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.731	-0.795	23.149	-0.329	-0.329	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.016	0.015	26.323	0.013	0.013	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.046	-0.017	28.207	0.020	0.020	0.000	0.000	0.000	0.000
286	A	286	TYR	0	-0.074	-0.080	23.440	0.002	0.002	0.000	0.000	0.000	0.000

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