FMO DATABASE

FMODB ID: 98722

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	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	350
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5420772.199125
FMO2-HF: Nuclear repulsion	5289157.733646
FMO2-HF: Total energy	-131614.465478
FMO2-MP2: Total energy	-132001.514026

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.
-3.74	0.484	0.126	-2.191	-2.16	0.006

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 : 0.024 / q_NPA : 0.010

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	-0.895	-0.942	2.682	-3.417	0.525	0.125	-2.098	-1.969	0.006
4	A	4	THR	0	0.015	0.011	4.547	-0.358	-0.325	-0.001	-0.010	-0.022	0.000
5	A	5	GLY	0	0.038	0.026	7.595	0.284	0.284	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.000	-0.030	9.772	0.191	0.191	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.014	-0.007	10.852	-0.062	-0.062	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.053	0.009	11.510	0.021	0.021	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.014	0.019	7.394	-0.143	-0.143	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.043	-0.067	7.131	0.141	0.141	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.024	0.023	3.735	-1.030	-0.874	0.003	-0.078	-0.082	0.000
12	A	12	GLY	0	-0.017	-0.009	5.036	0.478	0.571	-0.001	-0.005	-0.087	0.000
13	A	13	GLY	0	0.018	-0.004	8.566	0.149	0.149	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.081	-0.040	5.425	0.224	0.224	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.027	0.009	5.316	-0.117	-0.117	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.000	-0.017	7.746	0.198	0.198	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.005	-0.001	10.768	-0.084	-0.084	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.029	0.011	10.546	-0.039	-0.039	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.012	-0.008	12.660	0.065	0.065	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.003	-0.007	13.548	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.903	0.956	15.793	0.123	0.123	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.030	0.015	18.011	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.029	-0.004	20.577	0.010	0.010	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.051	-0.051	22.512	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.009	-0.029	25.329	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	MET	0	0.033	0.021	25.127	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.018	-0.009	25.738	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.795	-0.843	24.739	-0.116	-0.116	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.005	0.002	20.268	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.003	0.010	22.570	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.019	0.008	24.954	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.042	-0.021	19.821	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.015	0.006	19.389	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.815	-0.899	21.623	-0.132	-0.132	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.020	0.004	23.775	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.008	0.009	19.212	0.012	0.012	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.832	0.905	20.904	0.204	0.204	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.051	-0.015	23.348	0.007	0.007	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.766	-0.894	24.206	-0.053	-0.053	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.015	-0.007	25.480	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.079	-0.044	27.136	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.001	0.009	28.843	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.920	0.958	29.287	0.042	0.042	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.826	0.904	26.950	0.121	0.121	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.006	0.013	22.397	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.913	0.946	23.775	0.165	0.165	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.005	0.013	20.587	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.027	0.019	19.064	-0.038	-0.038	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.040	-0.025	20.248	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.021	-0.016	16.888	0.021	0.021	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.027	0.028	11.917	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.015	-0.007	13.413	0.070	0.070	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.013	0.010	10.232	-0.106	-0.106	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.001	-0.001	13.048	0.085	0.085	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.006	0.008	15.623	-0.039	-0.039	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.034	-0.044	17.026	0.037	0.037	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.003	-0.028	20.051	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.030	0.030	22.675	0.014	0.014	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.032	-0.039	24.969	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.725	-0.825	27.623	-0.136	-0.136	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.719	-0.844	29.288	-0.126	-0.126	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.049	-0.010	31.471	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.002	0.001	31.928	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.003	0.003	28.247	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.030	-0.031	32.845	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.012	0.005	35.576	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.022	-0.010	34.837	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.020	-0.015	34.866	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.033	-0.007	36.743	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.052	-0.030	39.758	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.075	0.031	37.231	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.066	-0.030	39.115	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.010	0.011	41.155	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.019	-0.017	34.581	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	TRP	0	0.047	0.031	37.586	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.025	0.017	38.623	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.856	0.933	37.734	0.097	0.097	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.858	-0.918	36.623	-0.102	-0.102	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.001	0.015	31.976	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.764	0.833	30.114	0.142	0.142	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.062	0.018	26.699	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.046	-0.003	22.272	0.013	0.013	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.784	-0.882	23.609	-0.217	-0.217	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.016	-0.007	17.713	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.893	0.945	21.306	0.163	0.163	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.859	-0.921	21.870	-0.167	-0.167	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.078	-0.046	15.699	0.034	0.034	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.026	-0.016	16.351	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.841	0.948	15.000	0.172	0.172	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.064	0.061	11.442	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.036	-0.041	12.075	0.117	0.117	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.022	0.024	8.692	-0.150	-0.150	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.035	-0.005	11.809	0.121	0.121	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.022	0.006	11.463	-0.048	-0.048	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.055	0.040	14.635	0.064	0.064	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.007	0.004	17.157	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	ASN	0	0.001	-0.007	18.037	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.027	0.013	20.776	0.016	0.016	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.064	-0.013	20.891	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.003	-0.036	23.622	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.002	0.014	24.142	0.007	0.007	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.032	-0.026	25.990	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.011	-0.026	23.189	0.010	0.010	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.067	0.030	24.715	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.066	-0.031	18.869	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	TRP	0	-0.020	-0.025	22.222	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.005	0.004	16.936	0.006	0.006	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.831	0.897	21.027	0.206	0.206	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.860	0.912	22.381	0.223	0.223	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.019	-0.007	17.858	0.030	0.030	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.031	-0.024	14.435	0.044	0.044	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.827	-0.869	10.438	-0.997	-0.997	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.011	0.005	12.024	0.036	0.036	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.005	0.013	7.984	-0.046	-0.046	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.002	0.004	11.456	0.124	0.124	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.023	-0.036	8.358	-0.040	-0.040	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.013	-0.010	13.915	0.072	0.072	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.024	0.012	16.407	0.057	0.057	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.849	0.921	19.380	0.147	0.147	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.010	-0.015	21.198	0.013	0.013	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.070	0.026	24.836	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.057	-0.042	28.337	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.010	0.035	26.898	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.030	-0.005	31.341	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.036	0.008	33.171	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.007	0.004	34.128	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.019	-0.017	35.182	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.777	0.878	35.968	0.107	0.107	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.853	-0.922	31.363	-0.155	-0.155	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.005	0.009	30.616	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.859	-0.915	26.436	-0.211	-0.211	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.064	-0.026	24.739	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.004	0.001	18.843	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.826	0.916	22.460	0.224	0.224	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.012	-0.009	18.441	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.770	-0.879	21.243	-0.215	-0.215	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.812	-0.884	22.919	-0.234	-0.234	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.028	-0.033	18.225	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.020	0.001	16.306	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.033	0.009	11.511	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.004	0.014	12.434	-0.093	-0.093	0.000	0.000	0.000	0.000
142	A	142	TRP	0	-0.020	-0.023	5.884	-0.069	-0.069	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.025	0.012	12.170	0.018	0.018	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.717	-0.847	10.913	-0.840	-0.840	0.000	0.000	0.000	0.000
145	A	145	HIS	1	0.794	0.883	11.852	0.588	0.588	0.000	0.000	0.000	0.000
146	A	146	ASN	0	0.015	0.020	15.258	0.053	0.053	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.818	-0.895	18.339	-0.164	-0.164	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.043	-0.016	20.737	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.009	-0.013	24.207	0.010	0.010	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.039	0.018	27.893	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.004	0.018	31.496	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.073	-0.034	33.661	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	HIS	0	0.012	-0.012	35.174	0.005	0.005	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.764	-0.817	38.055	-0.115	-0.115	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.879	-0.945	43.076	-0.073	-0.073	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.021	-0.014	46.295	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.034	-0.015	41.253	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.032	0.006	41.690	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.899	-0.941	41.033	-0.102	-0.102	0.000	0.000	0.000	0.000
160	A	161	ASN	0	-0.112	-0.051	42.381	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.854	-0.925	36.765	-0.129	-0.129	0.000	0.000	0.000	0.000
162	A	163	THR	0	0.030	0.006	37.022	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.030	-0.031	37.432	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	PHE	0	0.000	-0.024	32.583	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.791	-0.862	30.543	-0.160	-0.160	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.042	-0.026	27.993	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.042	-0.023	24.409	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.022	-0.041	19.808	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.798	-0.882	23.082	-0.217	-0.217	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.041	-0.016	19.779	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.837	0.900	23.452	0.235	0.235	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.088	0.046	24.302	-0.022	-0.022	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.001	-0.013	23.373	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.029	-0.004	19.755	-0.026	-0.026	0.000	0.000	0.000	0.000
175	A	176	ASN	0	-0.035	-0.049	18.843	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	THR	0	0.025	0.024	13.917	0.045	0.045	0.000	0.000	0.000	0.000
177	A	178	VAL	0	0.008	0.003	15.091	-0.053	-0.053	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.012	-0.007	11.260	0.119	0.119	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.033	0.024	14.134	-0.048	-0.048	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.011	-0.026	12.422	0.010	0.010	0.000	0.000	0.000	0.000
181	A	182	TYR	0	0.030	0.019	12.474	0.007	0.007	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.001	0.013	16.152	0.019	0.019	0.000	0.000	0.000	0.000
183	A	184	TYR	0	-0.012	-0.001	18.779	0.026	0.026	0.000	0.000	0.000	0.000
184	A	185	ILE	0	-0.002	-0.005	21.536	0.003	0.003	0.000	0.000	0.000	0.000
185	A	186	HIS	1	0.839	0.887	24.595	0.176	0.176	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.040	0.041	28.236	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.020	-0.018	27.542	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.873	0.917	30.771	0.114	0.114	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.722	0.844	31.343	0.145	0.145	0.000	0.000	0.000	0.000
190	A	191	VAL	0	0.032	0.006	25.207	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.049	0.020	25.653	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.093	-0.051	26.730	0.012	0.012	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.784	-0.895	24.217	-0.296	-0.296	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.055	0.025	25.688	0.013	0.013	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.081	-0.075	28.169	0.012	0.012	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.014	-0.025	30.886	0.010	0.010	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.009	-0.016	32.605	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	199	SER	0	0.045	0.023	33.938	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.834	-0.852	28.141	-0.214	-0.214	0.000	0.000	0.000	0.000
200	A	201	THR	0	0.023	0.003	28.987	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.017	-0.003	25.758	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.766	0.885	21.070	0.250	0.250	0.000	0.000	0.000	0.000
203	A	204	ASN	0	-0.025	-0.004	17.989	0.045	0.045	0.000	0.000	0.000	0.000
204	A	205	ILE	0	0.022	0.008	17.600	-0.059	-0.059	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.016	-0.003	14.437	0.024	0.024	0.000	0.000	0.000	0.000
206	A	207	TYR	0	0.042	0.024	16.418	-0.056	-0.056	0.000	0.000	0.000	0.000
207	A	208	HIS	1	0.834	0.899	11.386	0.719	0.719	0.000	0.000	0.000	0.000
208	A	209	HIS	0	0.041	0.040	14.495	-0.097	-0.097	0.000	0.000	0.000	0.000
209	A	210	ASN	0	-0.003	-0.003	17.882	-0.024	-0.024	0.000	0.000	0.000	0.000
210	A	211	TYR	0	-0.015	-0.011	20.020	0.028	0.028	0.000	0.000	0.000	0.000
211	A	212	TYR	0	0.018	0.002	22.289	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	213	ASN	0	0.016	0.000	26.053	0.018	0.018	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.824	-0.909	29.323	-0.121	-0.121	0.000	0.000	0.000	0.000
214	A	215	VAL	0	-0.008	0.004	28.076	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	216	ASN	0	0.013	0.039	31.495	0.011	0.011	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.011	-0.019	32.415	0.006	0.006	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.913	0.972	29.440	0.156	0.156	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.002	0.045	26.328	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	220	PRO	0	0.049	0.011	23.933	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.046	-0.034	26.508	0.019	0.019	0.000	0.000	0.000	0.000
221	A	222	GLN	0	-0.010	-0.026	25.505	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.851	0.932	27.845	0.179	0.179	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.081	0.034	28.165	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.033	0.017	24.751	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.067	-0.019	20.827	0.019	0.019	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.043	0.025	21.021	-0.030	-0.030	0.000	0.000	0.000	0.000
227	A	228	HIS	0	-0.044	0.000	16.827	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.027	0.010	18.900	-0.038	-0.038	0.000	0.000	0.000	0.000
229	A	230	TYR	0	-0.023	-0.031	12.841	0.048	0.048	0.000	0.000	0.000	0.000
230	A	231	ASN	0	-0.025	-0.027	17.972	-0.038	-0.038	0.000	0.000	0.000	0.000
231	A	232	ASN	0	-0.018	-0.005	20.017	-0.037	-0.037	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.003	0.004	21.893	0.022	0.022	0.000	0.000	0.000	0.000
233	A	234	TYR	0	0.004	-0.009	24.042	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	235	THR	0	-0.022	-0.020	27.786	0.014	0.014	0.000	0.000	0.000	0.000
235	A	236	ASN	0	0.010	-0.008	30.786	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	ILE	0	0.007	0.026	29.276	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	238	THR	0	0.044	-0.030	33.324	0.005	0.005	0.000	0.000	0.000	0.000
238	A	239	GLY	0	0.007	0.016	35.321	0.006	0.006	0.000	0.000	0.000	0.000
239	A	240	SER	0	-0.086	-0.049	34.457	0.005	0.005	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.027	0.007	30.508	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.063	-0.012	24.835	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.014	-0.013	28.964	0.015	0.015	0.000	0.000	0.000	0.000
243	A	244	VAL	0	0.023	0.027	28.344	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	245	ARG	1	0.889	0.953	30.561	0.145	0.145	0.000	0.000	0.000	0.000
245	A	246	GLN	0	-0.016	-0.025	31.258	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	247	ASN	0	-0.046	-0.024	31.885	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.066	0.055	28.507	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	249	GLN	0	-0.064	-0.033	26.039	0.009	0.009	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.040	0.015	24.492	-0.019	-0.019	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.030	0.000	20.606	0.021	0.021	0.000	0.000	0.000	0.000
251	A	252	ILE	0	0.005	-0.006	22.558	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.740	-0.845	20.260	-0.160	-0.160	0.000	0.000	0.000	0.000
253	A	254	ASN	0	-0.033	-0.023	21.509	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	255	ASN	0	-0.033	-0.016	22.557	-0.030	-0.030	0.000	0.000	0.000	0.000
255	A	256	TRP	0	-0.001	-0.026	24.492	0.015	0.015	0.000	0.000	0.000	0.000
256	A	257	PHE	0	-0.010	-0.015	27.314	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.795	-0.872	30.138	-0.084	-0.084	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.888	0.935	33.114	0.082	0.082	0.000	0.000	0.000	0.000
259	A	260	ALA	0	-0.001	0.009	32.845	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.040	0.021	34.932	0.007	0.007	0.000	0.000	0.000	0.000
261	A	262	ASN	0	-0.030	-0.026	35.615	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	263	PRO	0	0.009	0.016	31.455	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	264	VAL	0	0.027	0.018	29.523	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	265	THR	0	-0.014	-0.026	32.006	0.011	0.011	0.000	0.000	0.000	0.000
265	A	266	SER	0	0.019	-0.001	32.974	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	267	ARG	1	0.809	0.875	35.260	0.106	0.106	0.000	0.000	0.000	0.000
267	A	268	TYR	0	0.004	-0.011	36.615	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.781	-0.855	36.383	-0.119	-0.119	0.000	0.000	0.000	0.000
269	A	270	GLY	0	-0.028	-0.020	39.833	0.005	0.005	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.884	0.938	40.166	0.092	0.092	0.000	0.000	0.000	0.000
271	A	272	ASN	0	-0.038	-0.018	36.410	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	PHE	0	0.012	0.007	35.617	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.006	0.022	31.796	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	THR	0	-0.055	-0.025	30.641	0.007	0.007	0.000	0.000	0.000	0.000
275	A	276	TRP	0	0.020	-0.008	28.409	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	277	VAL	0	-0.014	0.003	26.318	0.012	0.012	0.000	0.000	0.000	0.000
277	A	278	LEU	0	-0.006	-0.001	26.794	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.861	0.913	21.551	0.152	0.152	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.080	0.038	25.477	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	281	ASN	0	-0.031	-0.009	26.025	-0.015	-0.015	0.000	0.000	0.000	0.000
281	A	282	ASN	0	0.041	0.026	27.688	0.002	0.002	0.000	0.000	0.000	0.000
282	A	283	ILE	0	-0.046	0.006	30.171	0.009	0.009	0.000	0.000	0.000	0.000
283	A	284	THR	0	-0.090	-0.056	31.494	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.890	0.931	33.648	0.061	0.061	0.000	0.000	0.000	0.000
285	A	286	PRO	0	0.099	0.036	37.148	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	287	ALA	0	-0.030	0.000	39.483	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	ASP	-1	-0.773	-0.884	35.939	-0.065	-0.065	0.000	0.000	0.000	0.000
288	A	289	PHE	0	-0.012	0.008	35.938	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	290	SER	0	0.005	0.002	38.753	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	291	THR	0	0.013	0.007	37.666	0.001	0.001	0.000	0.000	0.000	0.000
291	A	292	TYR	0	0.001	0.004	33.647	0.000	0.000	0.000	0.000	0.000	0.000
292	A	293	SER	0	-0.014	-0.002	36.240	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	294	ILE	0	-0.037	-0.002	33.998	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	295	THR	0	-0.003	0.000	37.692	0.007	0.007	0.000	0.000	0.000	0.000
295	A	296	TRP	0	0.016	0.007	34.745	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	297	THR	0	0.024	0.014	40.700	0.003	0.003	0.000	0.000	0.000	0.000
297	A	298	ALA	0	0.051	0.044	41.775	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.841	-0.940	41.771	-0.092	-0.092	0.000	0.000	0.000	0.000
299	A	300	THR	0	-0.041	-0.026	43.928	0.003	0.003	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.916	0.974	43.023	0.087	0.087	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.026	0.005	43.680	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	303	TYR	0	0.016	0.003	39.822	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	304	VAL	0	0.016	0.015	37.371	0.004	0.004	0.000	0.000	0.000	0.000
304	A	305	ASN	0	0.040	0.038	37.004	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	306	ALA	0	0.025	0.021	33.885	0.003	0.003	0.000	0.000	0.000	0.000
306	A	307	ASP	-1	-0.878	-0.959	35.924	-0.077	-0.077	0.000	0.000	0.000	0.000
307	A	308	SER	0	0.009	0.000	38.643	0.005	0.005	0.000	0.000	0.000	0.000
308	A	309	TRP	0	-0.104	-0.066	30.147	0.000	0.000	0.000	0.000	0.000	0.000
309	A	310	THR	0	0.013	0.012	34.655	0.000	0.000	0.000	0.000	0.000	0.000
310	A	311	SER	0	0.000	-0.010	30.759	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	312	THR	0	0.008	0.011	32.479	0.004	0.004	0.000	0.000	0.000	0.000
312	A	313	GLY	0	0.036	0.010	31.802	0.002	0.002	0.000	0.000	0.000	0.000
313	A	314	THR	0	-0.044	-0.017	28.807	0.000	0.000	0.000	0.000	0.000	0.000
314	A	315	PHE	0	0.032	0.007	20.225	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	316	PRO	0	-0.006	0.018	22.138	0.013	0.013	0.000	0.000	0.000	0.000
316	A	317	THR	0	0.001	-0.017	18.907	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	318	VAL	0	-0.017	0.002	15.275	-0.010	-0.010	0.000	0.000	0.000	0.000
318	A	319	ALA	0	-0.023	-0.005	14.157	0.012	0.012	0.000	0.000	0.000	0.000
319	A	320	TYR	0	0.014	-0.006	10.381	0.019	0.019	0.000	0.000	0.000	0.000
320	A	321	ASN	0	-0.011	-0.009	9.753	0.078	0.078	0.000	0.000	0.000	0.000
321	A	322	TYR	0	-0.017	-0.039	10.346	-0.098	-0.098	0.000	0.000	0.000	0.000
322	A	323	SER	0	-0.009	-0.008	12.475	0.065	0.065	0.000	0.000	0.000	0.000
323	A	324	PRO	0	-0.027	0.008	14.775	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	325	VAL	0	0.026	0.010	17.523	0.034	0.034	0.000	0.000	0.000	0.000
325	A	326	SER	0	0.021	0.007	19.821	-0.011	-0.011	0.000	0.000	0.000	0.000
326	A	327	ALA	0	0.078	0.025	23.313	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	328	GLN	0	-0.033	-0.030	25.199	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	352	CYS	0	-0.017	0.041	20.467	-0.014	-0.014	0.000	0.000	0.000	0.000
329	A	330	VAL	0	-0.034	0.003	20.815	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	331	LYS	1	0.875	0.918	23.136	0.090	0.090	0.000	0.000	0.000	0.000
331	A	332	ASP	-1	-0.891	-0.939	26.008	-0.070	-0.070	0.000	0.000	0.000	0.000
332	A	333	LYS	1	0.874	0.908	21.703	0.059	0.059	0.000	0.000	0.000	0.000
333	A	334	LEU	0	-0.048	-0.002	18.731	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	335	PRO	0	0.013	-0.002	21.062	-0.021	-0.021	0.000	0.000	0.000	0.000
335	A	336	GLY	0	-0.021	-0.006	21.891	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	337	TYR	0	-0.040	-0.031	15.985	0.008	0.008	0.000	0.000	0.000	0.000
337	A	338	ALA	0	-0.012	-0.001	16.776	-0.047	-0.047	0.000	0.000	0.000	0.000
338	A	339	GLY	0	-0.028	-0.007	18.012	0.042	0.042	0.000	0.000	0.000	0.000
339	A	340	VAL	0	0.003	0.004	17.548	-0.029	-0.029	0.000	0.000	0.000	0.000
340	A	341	GLY	0	-0.008	-0.006	18.428	0.027	0.027	0.000	0.000	0.000	0.000
341	A	342	LYS	1	0.826	0.919	16.648	0.216	0.216	0.000	0.000	0.000	0.000
342	A	343	ASN	0	-0.010	-0.015	14.724	-0.010	-0.010	0.000	0.000	0.000	0.000
343	A	344	LEU	0	0.001	0.002	9.690	0.026	0.026	0.000	0.000	0.000	0.000
344	A	345	ALA	0	0.015	0.030	11.254	-0.055	-0.055	0.000	0.000	0.000	0.000
345	A	346	THR	0	0.000	-0.010	10.160	-0.016	-0.016	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.034	-0.013	13.338	0.066	0.066	0.000	0.000	0.000	0.000
347	A	348	THR	0	0.044	0.021	13.321	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	349	SER	0	0.068	-0.008	16.009	0.009	0.009	0.000	0.000	0.000	0.000
349	A	350	THR	0	-0.002	0.001	17.352	0.000	0.000	0.000	0.000	0.000	0.000
350	A	351	ALA	0	-0.004	0.019	18.776	0.008	0.008	0.000	0.000	0.000	0.000

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