FMO DATABASE

FMODB ID: MN82Z

Calculation Name: 1O8M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O8M

Chain ID: A

ChEMBL ID:

UniProt ID: P11073

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	350
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5429458.9125
FMO2-HF: Nuclear repulsion	5297844.227368
FMO2-HF: Total energy	-131614.685132
FMO2-MP2: Total energy	-132001.847263

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:ALA)

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

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.
-3.339	0.21	0.097	-1.969	-1.678	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.007

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	ASP	-1	-0.866	-0.925	2.874	-2.767	0.766	0.099	-1.916	-1.716	0.003
4	A	4	THR	0	-0.003	0.005	4.737	-0.502	-0.528	-0.001	-0.011	0.038	0.000
5	A	5	GLY	0	0.024	0.020	7.600	0.268	0.268	0.000	0.000	0.000	0.000
6	A	6	GLY	0	-0.004	-0.034	9.686	0.145	0.145	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.001	-0.004	11.065	-0.065	-0.065	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.049	0.007	11.824	0.030	0.030	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.016	0.016	7.888	-0.142	-0.142	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.013	-0.036	7.692	0.052	0.052	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.034	0.015	4.145	-0.901	-0.859	-0.001	-0.042	0.000	0.000
12	A	12	GLY	0	-0.013	-0.006	5.664	0.433	0.433	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.009	0.001	9.185	0.098	0.098	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.054	-0.018	5.965	0.284	0.284	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.019	0.011	5.618	-0.299	-0.299	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.010	-0.016	7.903	0.189	0.189	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.008	0.005	10.634	-0.057	-0.057	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.027	0.005	10.930	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.026	-0.015	12.943	0.071	0.071	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.011	0.001	13.438	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.894	0.951	15.589	0.193	0.193	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.021	0.011	18.012	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.016	-0.002	20.718	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.036	-0.031	22.946	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.003	-0.028	26.113	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	MET	0	0.026	0.013	25.741	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.005	-0.005	26.234	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.802	-0.849	25.015	-0.146	-0.146	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.022	0.008	20.614	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.016	0.015	22.785	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.011	0.007	25.275	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.027	-0.013	19.887	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.018	0.005	19.733	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.800	-0.892	21.805	-0.161	-0.161	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.018	0.006	24.071	0.011	0.011	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.003	0.013	19.324	0.012	0.012	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.823	0.910	20.946	0.222	0.222	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.055	-0.014	23.561	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.753	-0.886	24.181	-0.085	-0.085	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.002	0.003	25.742	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.080	-0.045	27.432	0.012	0.012	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.014	0.017	29.318	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.856	0.921	29.310	0.065	0.065	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.824	0.897	27.053	0.141	0.141	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.010	0.008	22.792	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.897	0.937	23.948	0.185	0.185	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.037	0.022	20.632	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.050	0.037	19.181	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.059	-0.030	20.720	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.017	-0.013	17.138	0.014	0.014	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.044	0.032	12.243	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.034	-0.014	13.714	0.070	0.070	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.006	0.003	10.494	-0.109	-0.109	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.008	-0.003	13.432	0.089	0.089	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.022	0.010	16.335	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.016	-0.031	17.405	0.042	0.042	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.040	-0.047	20.295	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.052	0.042	23.048	0.017	0.017	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.054	-0.050	25.504	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.705	-0.813	28.118	-0.148	-0.148	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.724	-0.832	29.190	-0.138	-0.138	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.043	-0.013	31.599	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.010	0.005	32.698	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.002	0.001	28.472	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.011	-0.009	32.983	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.013	-0.003	35.721	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.036	-0.011	34.871	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.022	-0.022	35.076	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.044	-0.019	36.945	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.046	-0.025	39.871	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.080	0.043	37.371	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.080	-0.035	39.506	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.022	0.018	41.535	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.042	-0.027	34.945	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	TRP	0	0.029	0.015	37.824	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.031	0.022	38.857	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.874	0.943	38.301	0.101	0.101	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.842	-0.906	37.308	-0.108	-0.108	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.010	0.013	32.477	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.771	0.836	30.600	0.152	0.152	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.051	0.015	27.014	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.042	-0.007	22.519	0.013	0.013	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.758	-0.874	23.749	-0.229	-0.229	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.000	0.007	18.196	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.888	0.953	21.689	0.173	0.173	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.850	-0.910	22.347	-0.192	-0.192	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.067	-0.035	15.959	0.030	0.030	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.008	-0.017	16.396	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.837	0.932	15.427	0.231	0.231	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.069	0.060	11.675	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.037	-0.042	12.534	0.109	0.109	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.004	-0.005	9.281	-0.134	-0.134	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.035	-0.007	12.330	0.124	0.124	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.019	0.004	11.608	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.048	0.031	15.101	0.061	0.061	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.015	0.012	17.338	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.022	-0.015	18.144	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.041	0.025	20.891	0.020	0.020	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.067	-0.016	21.198	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.019	-0.050	23.835	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.008	0.019	24.967	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.049	-0.037	26.742	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.009	-0.025	23.868	0.010	0.010	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.085	0.041	25.062	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.066	-0.035	19.366	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	TRP	0	-0.020	-0.024	22.762	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.005	0.003	17.339	0.008	0.008	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.842	0.906	21.326	0.219	0.219	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.835	0.895	23.196	0.228	0.228	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.024	-0.022	18.535	0.025	0.025	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.026	-0.031	14.729	0.039	0.039	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.799	-0.847	10.981	-1.001	-1.001	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.013	0.016	12.192	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.001	0.012	8.665	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.000	0.001	12.131	0.109	0.109	0.000	0.000	0.000	0.000
116	A	116	GLN	0	0.012	-0.014	8.604	-0.036	-0.036	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.019	-0.023	14.115	0.071	0.071	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.023	0.013	16.464	0.058	0.058	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.822	0.889	19.431	0.161	0.161	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.013	-0.013	21.531	0.010	0.010	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.068	0.024	25.126	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.033	-0.031	28.622	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.004	0.029	27.499	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.014	0.001	31.862	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.029	0.014	33.716	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.023	-0.012	34.586	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.017	-0.009	35.625	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.765	0.859	36.283	0.112	0.112	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.847	-0.918	31.841	-0.160	-0.160	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.007	0.020	30.954	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.835	-0.902	26.828	-0.212	-0.212	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.066	-0.032	25.149	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.009	-0.008	19.114	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.826	0.906	23.044	0.233	0.233	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.026	-0.012	19.156	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.763	-0.874	22.121	-0.212	-0.212	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.806	-0.882	23.636	-0.238	-0.238	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.039	-0.027	19.172	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.033	-0.009	17.066	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.016	-0.034	10.454	0.027	0.027	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.019	0.006	12.705	-0.126	-0.126	0.000	0.000	0.000	0.000
142	A	142	TRP	0	-0.019	-0.026	6.292	-0.033	-0.033	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.014	0.007	12.808	0.017	0.017	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.706	-0.823	11.286	-0.797	-0.797	0.000	0.000	0.000	0.000
145	A	145	HIS	1	0.805	0.877	12.230	0.564	0.564	0.000	0.000	0.000	0.000
146	A	146	ASN	0	0.001	0.011	15.663	0.052	0.052	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.830	-0.890	18.639	-0.159	-0.159	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.023	-0.008	20.749	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.007	-0.009	24.534	0.013	0.013	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.036	0.020	28.256	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.005	0.016	31.980	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.073	-0.037	34.270	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	153	HIS	0	0.000	-0.008	35.566	0.005	0.005	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.739	-0.816	38.149	-0.117	-0.117	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.865	-0.937	43.684	-0.073	-0.073	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.023	-0.012	47.058	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.047	-0.032	41.556	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.018	0.000	41.756	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.900	-0.941	41.484	-0.102	-0.102	0.000	0.000	0.000	0.000
160	A	161	ASN	0	-0.087	-0.030	42.908	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.845	-0.918	36.774	-0.130	-0.130	0.000	0.000	0.000	0.000
162	A	163	THR	0	0.045	0.006	37.188	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.035	-0.044	37.776	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	PHE	0	-0.013	-0.024	32.771	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.760	-0.857	31.011	-0.162	-0.162	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.030	-0.017	28.201	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.051	-0.022	24.659	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.020	-0.038	19.971	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.805	-0.886	23.248	-0.217	-0.217	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.028	-0.017	20.136	-0.026	-0.026	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.838	0.904	24.110	0.239	0.239	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.068	0.040	24.790	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.012	-0.008	23.902	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.008	-0.002	20.465	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	176	ASN	0	-0.037	-0.052	19.396	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	THR	0	0.012	0.014	14.360	0.035	0.035	0.000	0.000	0.000	0.000
177	A	178	VAL	0	0.009	0.011	15.363	-0.046	-0.046	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.024	-0.016	11.247	0.110	0.110	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.035	0.018	14.076	-0.037	-0.037	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.018	-0.008	12.691	0.011	0.011	0.000	0.000	0.000	0.000
181	A	182	TYR	0	0.002	0.003	12.291	0.012	0.012	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.004	0.003	16.606	0.023	0.023	0.000	0.000	0.000	0.000
183	A	184	TYR	0	-0.006	-0.003	19.149	0.028	0.028	0.000	0.000	0.000	0.000
184	A	185	ILE	0	-0.012	-0.010	21.750	0.003	0.003	0.000	0.000	0.000	0.000
185	A	186	HIS	1	0.841	0.887	24.970	0.178	0.178	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.018	0.028	28.546	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.030	-0.034	28.021	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.844	0.904	31.261	0.111	0.111	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.720	0.839	31.538	0.149	0.149	0.000	0.000	0.000	0.000
190	A	191	VAL	0	0.011	-0.001	25.351	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.027	0.006	25.788	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.081	-0.047	26.860	0.012	0.012	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.815	-0.908	24.208	-0.280	-0.280	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.051	0.022	25.943	0.014	0.014	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.058	-0.052	28.548	0.015	0.015	0.000	0.000	0.000	0.000
196	A	197	SER	0	0.017	-0.007	31.150	0.009	0.009	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.009	-0.024	32.721	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	199	SER	0	0.046	0.020	34.203	0.005	0.005	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.829	-0.848	28.498	-0.213	-0.213	0.000	0.000	0.000	0.000
200	A	201	THR	0	0.005	-0.006	29.080	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.008	-0.001	26.010	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.770	0.880	21.160	0.243	0.243	0.000	0.000	0.000	0.000
203	A	204	ASN	0	-0.019	-0.005	17.942	0.049	0.049	0.000	0.000	0.000	0.000
204	A	205	ILE	0	0.012	0.011	17.634	-0.055	-0.055	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.034	-0.007	14.306	0.027	0.027	0.000	0.000	0.000	0.000
206	A	207	TYR	0	0.051	0.028	16.130	-0.058	-0.058	0.000	0.000	0.000	0.000
207	A	208	HIS	1	0.856	0.911	11.278	0.645	0.645	0.000	0.000	0.000	0.000
208	A	209	HIS	0	0.034	0.040	14.223	-0.095	-0.095	0.000	0.000	0.000	0.000
209	A	210	ASN	0	0.005	-0.001	17.581	-0.028	-0.028	0.000	0.000	0.000	0.000
210	A	211	TYR	0	-0.024	-0.021	19.790	0.030	0.030	0.000	0.000	0.000	0.000
211	A	212	TYR	0	0.038	0.017	22.022	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	213	ASN	0	0.030	0.025	26.318	0.019	0.019	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.802	-0.898	29.724	-0.118	-0.118	0.000	0.000	0.000	0.000
214	A	215	VAL	0	0.007	0.008	28.700	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	216	ASN	0	0.029	0.055	32.096	0.010	0.010	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.002	-0.003	32.753	0.006	0.006	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.889	0.972	29.448	0.157	0.157	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.020	0.026	26.389	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	220	PRO	0	0.020	0.014	23.913	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.053	-0.042	26.364	0.020	0.020	0.000	0.000	0.000	0.000
221	A	222	GLN	0	0.005	-0.005	25.509	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.829	0.916	27.897	0.173	0.173	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.070	0.037	28.444	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.040	0.016	24.872	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.065	-0.015	20.552	0.018	0.018	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.039	0.021	21.051	-0.032	-0.032	0.000	0.000	0.000	0.000
227	A	228	HIS	0	-0.047	-0.011	16.779	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.046	0.024	18.704	-0.036	-0.036	0.000	0.000	0.000	0.000
229	A	230	TYR	0	-0.042	-0.039	12.531	0.051	0.051	0.000	0.000	0.000	0.000
230	A	231	ASN	0	-0.037	-0.039	17.977	-0.034	-0.034	0.000	0.000	0.000	0.000
231	A	232	ASN	0	0.000	-0.005	19.796	-0.033	-0.033	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.007	0.004	21.580	0.023	0.023	0.000	0.000	0.000	0.000
233	A	234	TYR	0	0.003	-0.004	23.829	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	235	THR	0	-0.025	-0.036	27.393	0.015	0.015	0.000	0.000	0.000	0.000
235	A	236	ASN	0	-0.013	-0.015	30.444	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	ILE	0	0.025	0.023	29.133	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	238	THR	0	0.032	-0.018	33.325	0.004	0.004	0.000	0.000	0.000	0.000
238	A	239	GLY	0	0.034	0.018	35.576	0.006	0.006	0.000	0.000	0.000	0.000
239	A	240	SER	0	-0.085	-0.041	34.108	0.003	0.003	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.046	0.021	30.344	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.036	-0.004	24.887	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.041	-0.035	29.056	0.015	0.015	0.000	0.000	0.000	0.000
243	A	244	VAL	0	0.032	0.040	28.228	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	245	ARG	1	0.887	0.940	30.632	0.140	0.140	0.000	0.000	0.000	0.000
245	A	246	GLN	0	-0.017	-0.027	31.588	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	247	ASN	0	-0.057	-0.036	32.135	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.046	0.043	28.620	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	GLN	0	-0.054	-0.027	26.089	0.009	0.009	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.038	0.019	24.426	-0.019	-0.019	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.033	-0.006	20.414	0.020	0.020	0.000	0.000	0.000	0.000
251	A	252	ILE	0	0.008	0.001	22.446	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.713	-0.820	20.247	-0.132	-0.132	0.000	0.000	0.000	0.000
253	A	254	ASN	0	-0.029	-0.027	21.380	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	255	ASN	0	-0.008	-0.003	22.375	-0.024	-0.024	0.000	0.000	0.000	0.000
255	A	256	TRP	0	-0.014	-0.034	24.171	0.016	0.016	0.000	0.000	0.000	0.000
256	A	257	PHE	0	0.000	-0.005	26.989	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.799	-0.875	29.893	-0.075	-0.075	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.886	0.929	32.821	0.076	0.076	0.000	0.000	0.000	0.000
259	A	260	ALA	0	-0.011	0.011	32.678	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.028	0.008	34.726	0.006	0.006	0.000	0.000	0.000	0.000
261	A	262	ASN	0	-0.036	-0.026	35.163	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	263	PRO	0	0.010	0.015	31.194	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	264	VAL	0	0.021	0.012	29.237	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	265	THR	0	-0.011	-0.002	31.784	0.011	0.011	0.000	0.000	0.000	0.000
265	A	266	SER	0	0.013	-0.004	32.906	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	267	ARG	1	0.828	0.877	35.274	0.101	0.101	0.000	0.000	0.000	0.000
267	A	268	TYR	0	0.002	-0.005	36.903	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.757	-0.852	36.584	-0.116	-0.116	0.000	0.000	0.000	0.000
269	A	270	GLY	0	-0.036	-0.016	39.592	0.004	0.004	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.873	0.930	40.246	0.090	0.090	0.000	0.000	0.000	0.000
271	A	272	ASN	0	-0.025	-0.014	36.590	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	PHE	0	0.031	0.021	35.701	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	274	GLY	0	-0.003	0.014	31.994	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	THR	0	-0.056	-0.022	30.717	0.008	0.008	0.000	0.000	0.000	0.000
275	A	276	TRP	0	0.014	-0.008	28.257	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	277	VAL	0	-0.010	-0.002	26.183	0.012	0.012	0.000	0.000	0.000	0.000
277	A	278	LEU	0	0.003	0.005	26.508	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.867	0.919	21.243	0.128	0.128	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.047	0.012	25.670	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	281	ASN	0	-0.023	-0.016	25.645	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	282	ASN	0	0.044	0.029	27.274	0.002	0.002	0.000	0.000	0.000	0.000
282	A	283	ILE	0	-0.052	0.008	29.854	0.008	0.008	0.000	0.000	0.000	0.000
283	A	284	THR	0	-0.067	-0.043	31.218	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.855	0.902	33.432	0.051	0.051	0.000	0.000	0.000	0.000
285	A	286	PRO	0	0.081	0.029	36.982	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.009	0.016	39.248	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	ASP	-1	-0.748	-0.845	35.641	-0.054	-0.054	0.000	0.000	0.000	0.000
288	A	289	PHE	0	-0.022	-0.007	35.621	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	290	SER	0	-0.019	-0.005	38.364	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	291	THR	0	0.000	-0.002	37.023	0.000	0.000	0.000	0.000	0.000	0.000
291	A	292	TYR	0	0.004	0.000	33.080	0.000	0.000	0.000	0.000	0.000	0.000
292	A	293	SER	0	-0.023	-0.011	36.119	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	294	ILE	0	-0.052	-0.012	33.688	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	295	THR	0	-0.011	-0.005	37.397	0.007	0.007	0.000	0.000	0.000	0.000
295	A	296	TRP	0	0.018	0.004	34.388	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	297	THR	0	0.015	0.014	40.481	0.003	0.003	0.000	0.000	0.000	0.000
297	A	298	ALA	0	0.069	0.044	41.762	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.753	-0.870	41.693	-0.089	-0.089	0.000	0.000	0.000	0.000
299	A	300	THR	0	-0.042	-0.027	43.803	0.002	0.002	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.801	0.899	42.832	0.086	0.086	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.025	0.007	43.663	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	303	TYR	0	-0.005	-0.003	39.838	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	304	VAL	0	0.014	0.018	36.960	0.004	0.004	0.000	0.000	0.000	0.000
304	A	305	ASN	0	0.002	0.007	36.631	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	306	ALA	0	0.026	0.028	33.432	0.003	0.003	0.000	0.000	0.000	0.000
306	A	307	ASP	-1	-0.828	-0.933	35.526	-0.070	-0.070	0.000	0.000	0.000	0.000
307	A	308	SER	0	0.008	-0.010	38.608	0.005	0.005	0.000	0.000	0.000	0.000
308	A	309	TRP	0	-0.098	-0.061	29.850	0.001	0.001	0.000	0.000	0.000	0.000
309	A	310	THR	0	0.015	0.018	34.423	0.000	0.000	0.000	0.000	0.000	0.000
310	A	311	SER	0	0.008	-0.007	30.744	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	312	THR	0	0.005	0.008	32.275	0.004	0.004	0.000	0.000	0.000	0.000
312	A	313	GLY	0	0.030	0.010	31.922	0.002	0.002	0.000	0.000	0.000	0.000
313	A	314	THR	0	-0.037	-0.011	28.615	0.001	0.001	0.000	0.000	0.000	0.000
314	A	315	PHE	0	0.030	0.011	20.195	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	316	PRO	0	0.006	0.019	21.755	0.014	0.014	0.000	0.000	0.000	0.000
316	A	317	THR	0	-0.016	-0.024	18.430	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	318	VAL	0	-0.013	0.006	14.990	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	319	ALA	0	0.009	0.010	14.401	0.017	0.017	0.000	0.000	0.000	0.000
319	A	320	TYR	0	-0.006	0.000	10.237	0.011	0.011	0.000	0.000	0.000	0.000
320	A	321	ASN	0	-0.010	-0.018	9.535	0.064	0.064	0.000	0.000	0.000	0.000
321	A	322	TYR	0	-0.030	-0.058	10.658	-0.091	-0.091	0.000	0.000	0.000	0.000
322	A	323	SER	0	-0.009	-0.004	12.627	0.060	0.060	0.000	0.000	0.000	0.000
323	A	324	PRO	0	-0.029	0.012	14.888	-0.015	-0.015	0.000	0.000	0.000	0.000
324	A	325	VAL	0	0.019	0.010	17.444	0.031	0.031	0.000	0.000	0.000	0.000
325	A	326	SER	0	0.035	0.013	19.724	-0.011	-0.011	0.000	0.000	0.000	0.000
326	A	327	ALA	0	0.073	0.027	23.260	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	328	GLN	0	-0.050	-0.031	25.219	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	352	CYS	0	-0.029	0.035	20.118	-0.016	-0.016	0.000	0.000	0.000	0.000
329	A	330	VAL	0	-0.043	-0.008	20.916	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	331	LYS	1	0.859	0.909	23.049	0.076	0.076	0.000	0.000	0.000	0.000
331	A	332	ASP	-1	-0.878	-0.931	25.733	-0.056	-0.056	0.000	0.000	0.000	0.000
332	A	333	LYS	1	0.872	0.909	21.694	0.038	0.038	0.000	0.000	0.000	0.000
333	A	334	LEU	0	-0.056	0.007	18.540	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	335	PRO	0	0.016	0.000	21.077	-0.022	-0.022	0.000	0.000	0.000	0.000
335	A	336	GLY	0	-0.001	0.011	22.008	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	337	TYR	0	-0.022	-0.017	16.225	0.003	0.003	0.000	0.000	0.000	0.000
337	A	338	ALA	0	0.000	0.000	17.139	-0.045	-0.045	0.000	0.000	0.000	0.000
338	A	339	GLY	0	-0.028	-0.011	18.792	0.038	0.038	0.000	0.000	0.000	0.000
339	A	340	VAL	0	0.017	0.018	18.098	-0.023	-0.023	0.000	0.000	0.000	0.000
340	A	341	GLY	0	-0.022	-0.014	18.850	0.028	0.028	0.000	0.000	0.000	0.000
341	A	342	LYS	1	0.780	0.888	16.749	0.210	0.210	0.000	0.000	0.000	0.000
342	A	343	ASN	0	-0.001	-0.006	14.575	-0.016	-0.016	0.000	0.000	0.000	0.000
343	A	344	LEU	0	0.007	0.002	9.432	0.023	0.023	0.000	0.000	0.000	0.000
344	A	345	ALA	0	0.012	0.028	11.384	-0.057	-0.057	0.000	0.000	0.000	0.000
345	A	346	THR	0	-0.006	-0.010	10.167	-0.012	-0.012	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.019	-0.001	13.412	0.065	0.065	0.000	0.000	0.000	0.000
347	A	348	THR	0	0.026	0.004	13.146	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	349	SER	0	0.062	-0.001	15.937	0.006	0.006	0.000	0.000	0.000	0.000
349	A	350	THR	0	-0.005	-0.009	17.392	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	351	ALA	0	0.027	0.035	18.394	0.003	0.003	0.000	0.000	0.000	0.000

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