FMO DATABASE

FMODB ID: K3593

Calculation Name: 1XIP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XIP

Chain ID: A

ChEMBL ID:

UniProt ID: P40477

Base Structure: X-ray

Registration Date: 2023-06-20

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	367
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6155301.365453
FMO2-HF: Nuclear repulsion	6013454.210575
FMO2-HF: Total energy	-141847.154878
FMO2-MP2: Total energy	-142267.371965

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.
-3.1225022567583E-17	1.977	-0.014	-0.795	-1.165	0

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 : -0.016 / q_NPA : -0.025

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	SER	0	-0.063	-0.025	3.847	0.120	1.366	-0.014	-0.637	-0.594	0.001
4	A	4	LEU	0	0.062	0.038	6.189	0.160	0.160	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.899	0.944	9.748	0.554	0.554	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.914	-0.975	12.489	-0.141	-0.141	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.885	-0.951	16.245	-0.107	-0.107	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.076	-0.035	17.903	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.014	-0.004	19.909	0.017	0.017	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.000	-0.028	23.438	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-1.001	-0.993	26.668	-0.093	-0.093	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.004	0.001	29.139	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.011	0.003	32.506	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.961	-0.989	34.347	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.989	-0.989	35.706	-0.057	-0.057	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.006	-0.008	31.714	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.036	-0.007	36.118	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.026	-0.017	33.446	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.969	0.980	39.221	0.021	0.021	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.012	-0.002	42.895	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.058	-0.036	44.106	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.012	0.015	45.445	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.018	-0.014	43.089	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.862	0.946	46.736	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.004	0.017	47.004	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.029	-0.013	44.718	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.083	-0.050	44.295	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.015	0.014	47.582	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.102	0.058	45.057	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.005	-0.013	40.356	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.058	-0.029	43.622	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.829	-0.925	41.010	0.022	0.022	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.954	0.987	40.327	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.022	-0.014	36.915	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.016	-0.003	36.351	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.027	0.021	29.999	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.048	-0.036	30.764	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.033	-0.010	27.941	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.033	-0.015	30.082	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.024	-0.009	29.611	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.020	-0.034	33.731	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.011	-0.018	36.694	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.811	-0.889	36.593	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.002	-0.009	38.226	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.018	0.013	38.952	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.050	-0.002	38.876	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.055	-0.018	42.138	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.923	0.947	42.918	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.036	0.038	45.145	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.033	-0.009	44.799	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.014	0.007	42.878	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.017	0.009	40.788	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.003	-0.008	41.277	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.022	-0.008	40.789	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.026	0.004	41.058	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.053	0.040	43.065	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.034	-0.017	43.956	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.955	1.005	45.654	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.000	-0.006	44.267	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.028	-0.021	45.273	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.038	0.021	45.409	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.003	-0.017	47.058	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.899	-0.959	47.875	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.009	0.007	43.569	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.003	0.000	47.454	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.001	-0.001	50.124	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.009	0.020	44.493	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.970	0.995	46.711	0.015	0.015	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.851	-0.925	48.380	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	HIS	0	-0.105	-0.052	50.274	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.009	0.007	46.239	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.051	-0.039	48.183	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.064	-0.029	50.679	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.862	-0.956	54.069	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.085	-0.037	56.653	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.012	-0.002	54.955	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.014	0.010	55.432	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.045	0.029	49.101	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.064	-0.020	53.729	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.039	0.007	48.878	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.883	0.941	51.074	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	TRP	0	0.016	-0.003	46.239	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.940	-0.972	49.589	0.009	0.009	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.936	0.983	48.096	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.896	-0.942	48.135	0.016	0.016	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.131	-0.078	43.733	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.029	0.007	44.343	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.874	-0.943	38.699	0.037	0.037	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.045	-0.019	38.732	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.026	0.015	32.639	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.005	0.007	31.928	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.020	0.019	35.503	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	CYS	0	-0.011	-0.014	35.580	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.040	0.010	37.632	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	HIS	0	-0.038	-0.023	36.282	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.012	0.015	39.073	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.906	-0.966	41.514	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.004	-0.005	42.305	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.001	0.002	41.457	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.051	-0.023	36.531	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.040	0.004	39.282	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.005	-0.004	35.806	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.004	0.009	37.666	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.979	0.992	32.557	-0.053	-0.053	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.012	-0.021	35.536	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.015	0.000	38.219	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.027	0.028	36.275	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.028	-0.024	39.055	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.035	0.004	41.348	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.061	-0.006	43.570	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.893	-0.949	45.754	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.040	-0.032	44.431	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.947	-0.973	48.636	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.976	-0.976	51.405	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.019	-0.012	49.843	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.019	-0.009	52.301	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.995	-0.988	50.599	0.012	0.012	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.016	-0.002	44.709	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.942	0.965	46.478	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.021	0.010	43.268	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.089	-0.044	39.399	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.018	-0.028	36.955	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.011	0.011	39.433	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.001	0.012	34.243	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.937	-0.974	33.650	0.061	0.061	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.867	0.934	32.171	-0.070	-0.070	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.006	0.008	33.203	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.011	0.015	30.076	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.018	0.012	26.216	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.010	0.018	23.999	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.014	0.017	28.333	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	LYS	1	1.005	1.003	25.983	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.018	0.018	28.790	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.024	0.011	26.832	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.023	-0.021	29.601	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.018	-0.006	32.281	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.019	-0.002	29.516	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.011	0.010	30.990	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.015	-0.005	24.324	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.018	0.001	27.566	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.011	0.018	22.892	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.017	0.002	26.246	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.012	-0.003	26.845	0.007	0.007	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.034	-0.020	27.408	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.051	-0.030	22.205	0.014	0.014	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.859	-0.936	22.936	0.126	0.126	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.016	-0.005	20.776	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.010	0.006	24.061	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.009	-0.003	27.014	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.010	0.003	28.775	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.866	-0.933	32.500	0.013	0.013	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.031	-0.002	34.294	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.923	0.965	37.077	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.091	-0.048	37.092	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.967	0.984	37.968	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.032	0.006	35.493	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.000	-0.018	32.484	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.953	0.988	27.209	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.037	-0.003	25.932	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.067	-0.026	22.285	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.022	0.010	18.805	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	GLN	0	0.024	0.003	19.539	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.041	-0.015	18.113	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.027	0.029	18.317	0.022	0.022	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.026	-0.031	18.740	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.042	0.046	19.093	-0.022	-0.022	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.021	-0.026	18.785	0.013	0.013	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.740	-0.853	19.970	-0.018	-0.018	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.015	-0.016	20.667	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.024	0.016	21.820	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.059	-0.053	24.207	0.004	0.004	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.018	-0.008	22.703	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	GLN	0	0.019	0.035	15.352	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.020	-0.010	18.687	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.024	0.020	15.726	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.024	-0.026	15.149	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.030	0.029	13.724	0.017	0.017	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.001	-0.002	12.712	-0.035	-0.035	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.939	0.955	15.406	-0.178	-0.178	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.907	-0.933	12.185	0.569	0.569	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.816	0.911	12.534	-0.319	-0.319	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.044	-0.013	8.711	0.017	0.017	0.000	0.000	0.000	0.000
183	A	183	PHE	0	0.037	0.003	9.105	-0.146	-0.146	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.037	-0.032	9.693	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.026	0.039	12.062	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.010	-0.008	13.892	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.014	0.003	16.595	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	188	TRP	0	0.008	0.005	19.038	0.017	0.017	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.964	0.949	22.354	0.013	0.013	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.083	-0.037	25.884	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.037	0.024	27.298	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.981	-0.980	25.290	0.033	0.033	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.026	-0.023	20.034	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.950	-0.959	18.553	0.015	0.015	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.888	0.948	11.949	-0.241	-0.241	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.026	-0.007	13.146	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	197	PHE	0	-0.011	-0.015	8.083	-0.039	-0.039	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.896	-0.967	7.585	0.429	0.429	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.045	-0.010	4.634	-0.233	-0.116	-0.001	-0.009	-0.106	0.000
200	A	200	SER	0	0.086	0.037	4.377	-0.334	-0.258	-0.001	-0.003	-0.071	0.000
201	A	201	LEU	0	0.043	0.032	5.997	-0.196	-0.196	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.031	-0.002	5.878	0.737	0.737	0.000	0.000	0.000	0.000
203	A	203	SER	0	0.040	0.011	6.138	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.936	-0.977	7.907	-0.102	-0.102	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.044	-0.024	10.166	-0.077	-0.077	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.940	-0.978	10.214	0.908	0.908	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-1.031	-0.998	12.179	0.152	0.152	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.033	-0.005	14.627	-0.042	-0.042	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.056	0.043	16.556	0.051	0.051	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.020	0.002	16.394	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.976	-1.008	18.720	0.204	0.204	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.954	-0.972	21.816	0.110	0.110	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.063	-0.031	18.535	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	214	SER	0	0.050	0.019	18.207	0.041	0.041	0.000	0.000	0.000	0.000
215	A	215	PRO	0	-0.059	-0.022	16.291	-0.018	-0.018	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.039	-0.014	18.105	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.046	-0.030	19.248	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.073	0.036	15.533	0.004	0.004	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.079	-0.032	18.367	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	ILE	0	-0.027	-0.020	17.819	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.028	-0.017	18.614	0.011	0.011	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.020	0.014	18.124	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	PRO	0	-0.019	-0.026	17.595	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.055	-0.031	13.417	-0.036	-0.036	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.861	-0.923	13.268	-0.286	-0.286	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.035	-0.037	11.834	0.049	0.049	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.008	0.019	15.931	-0.024	-0.024	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.020	-0.017	14.855	0.022	0.022	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.000	-0.001	16.844	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.004	-0.008	13.328	0.034	0.034	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.076	0.026	19.178	-0.021	-0.021	0.000	0.000	0.000	0.000
232	A	232	ASN	0	0.039	0.049	22.517	0.015	0.015	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.003	-0.012	23.857	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.017	-0.003	26.219	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.011	0.002	29.682	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.971	-0.993	31.839	0.071	0.071	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.135	-0.079	34.737	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.874	-0.942	35.775	0.059	0.059	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.998	-0.982	37.925	0.030	0.030	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.974	-0.981	38.634	0.038	0.038	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.036	-0.021	32.949	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	SER	0	-0.022	-0.007	32.777	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	TYR	0	-0.044	-0.040	28.184	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.884	-0.936	25.055	0.060	0.060	0.000	0.000	0.000	0.000
245	A	245	GLN	0	-0.007	-0.029	23.114	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.870	0.941	18.512	-0.052	-0.052	0.000	0.000	0.000	0.000
247	A	247	MET	0	0.019	0.016	19.347	0.022	0.022	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.018	-0.014	14.436	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.014	0.009	15.960	0.011	0.011	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.043	-0.029	10.125	-0.048	-0.048	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.969	0.996	12.082	0.319	0.319	0.000	0.000	0.000	0.000
252	A	252	HIS	0	-0.041	-0.025	6.743	-0.246	-0.246	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.005	0.001	9.226	0.139	0.139	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.973	-0.993	8.485	-0.689	-0.689	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.014	0.001	6.181	-0.046	-0.046	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.050	-0.020	3.867	-0.971	-0.539	0.003	-0.138	-0.297	-0.001
257	A	257	ALA	0	0.024	0.022	4.779	0.476	0.582	-0.001	-0.008	-0.097	0.000
258	A	258	SER	0	-0.058	-0.036	6.541	-0.444	-0.444	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.012	0.005	7.508	0.211	0.211	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.050	-0.025	11.471	-0.068	-0.068	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.777	-0.887	14.945	0.024	0.024	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.015	-0.018	17.804	-0.021	-0.021	0.000	0.000	0.000	0.000
263	A	263	PHE	0	-0.025	-0.004	21.391	0.020	0.020	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.811	-0.884	24.435	-0.048	-0.048	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.053	-0.029	21.981	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.057	-0.046	25.486	0.009	0.009	0.000	0.000	0.000	0.000
267	A	267	PRO	0	0.094	0.048	27.391	0.008	0.008	0.000	0.000	0.000	0.000
268	A	268	PRO	0	-0.033	-0.009	26.556	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.016	-0.002	29.359	0.005	0.005	0.000	0.000	0.000	0.000
270	A	270	GLY	0	-0.010	0.003	32.321	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	GLN	0	0.018	-0.012	34.112	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.003	0.014	36.042	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.042	0.038	33.817	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.861	0.931	31.918	-0.029	-0.029	0.000	0.000	0.000	0.000
275	A	275	PHE	0	0.001	0.008	25.806	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	PRO	0	0.033	0.027	24.895	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	277	TYR	0	-0.008	-0.012	25.520	0.004	0.004	0.000	0.000	0.000	0.000
278	A	278	MET	0	0.003	0.027	23.201	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	279	TYR	0	-0.071	-0.071	25.678	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.929	0.964	23.290	0.029	0.029	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.032	0.000	27.636	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.026	-0.017	26.494	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.032	-0.014	29.021	0.005	0.005	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.028	-0.018	28.454	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	285	GLY	0	-0.026	0.009	30.262	0.005	0.005	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.056	-0.020	31.840	0.003	0.003	0.000	0.000	0.000	0.000
287	A	287	ILE	0	0.027	0.017	29.016	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.928	-0.977	27.918	-0.105	-0.105	0.000	0.000	0.000	0.000
289	A	289	PRO	0	-0.081	-0.053	29.998	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.935	-0.960	23.835	-0.121	-0.121	0.000	0.000	0.000	0.000
291	A	291	ALA	0	-0.021	0.009	25.087	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	292	ASN	0	-0.020	-0.019	23.893	0.004	0.004	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.019	0.029	26.063	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.043	-0.038	23.878	0.013	0.013	0.000	0.000	0.000	0.000
295	A	295	VAL	0	0.026	0.018	27.226	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.033	-0.026	24.243	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.080	0.042	28.176	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	SER	0	0.055	0.040	27.133	0.004	0.004	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.061	-0.059	29.040	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.023	-0.008	28.480	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.019	0.012	29.929	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	SER	0	0.055	0.008	31.865	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.932	-0.963	31.859	-0.018	-0.018	0.000	0.000	0.000	0.000
304	A	304	VAL	0	-0.070	-0.030	31.536	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	SER	0	0.017	0.009	27.537	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	ILE	0	-0.006	-0.010	28.902	0.003	0.003	0.000	0.000	0.000	0.000
307	A	307	TRP	0	0.018	0.036	19.515	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.737	-0.890	25.218	-0.112	-0.112	0.000	0.000	0.000	0.000
309	A	309	SER	0	-0.061	-0.033	22.380	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.814	0.902	20.604	0.101	0.101	0.000	0.000	0.000	0.000
311	A	311	GLN	0	-0.005	-0.002	21.012	-0.023	-0.023	0.000	0.000	0.000	0.000
312	A	312	VAL	0	0.035	0.033	23.261	0.008	0.008	0.000	0.000	0.000	0.000
313	A	313	ILE	0	-0.026	-0.011	25.631	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.923	-0.959	29.316	-0.038	-0.038	0.000	0.000	0.000	0.000
315	A	315	PRO	0	0.012	-0.002	32.152	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	316	SER	0	0.029	0.016	35.670	0.002	0.002	0.000	0.000	0.000	0.000
317	A	317	GLN	0	-0.017	-0.021	37.834	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	ASP	-1	-0.885	-0.955	39.317	-0.025	-0.025	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.084	-0.029	40.641	0.002	0.002	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.948	-0.964	38.881	-0.029	-0.029	0.000	0.000	0.000	0.000
321	A	321	ARG	1	0.906	0.957	35.156	0.032	0.032	0.000	0.000	0.000	0.000
322	A	322	ALA	0	-0.043	-0.003	35.710	0.003	0.003	0.000	0.000	0.000	0.000
323	A	323	VAL	0	0.046	0.017	35.672	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.132	0.003	34.861	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	PRO	0	-0.052	-0.003	38.901	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	ILE	0	0.079	0.050	41.363	0.001	0.001	0.000	0.000	0.000	0.000
327	A	327	SER	0	-0.059	-0.023	43.284	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.951	-0.993	45.336	0.002	0.002	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-1.025	-0.999	48.325	0.012	0.012	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.068	-0.050	44.794	0.000	0.000	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.954	-0.972	46.200	0.007	0.007	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.860	0.952	40.757	-0.021	-0.021	0.000	0.000	0.000	0.000
333	A	333	ASP	-1	-0.820	-0.906	37.698	0.003	0.003	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.099	-0.058	39.066	0.002	0.002	0.000	0.000	0.000	0.000
335	A	335	ASN	0	0.026	-0.052	33.883	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	PRO	0	-0.025	-0.002	32.553	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	ILE	0	-0.059	-0.043	34.223	0.004	0.004	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.000	-0.008	34.603	0.002	0.002	0.000	0.000	0.000	0.000
339	A	339	VAL	0	-0.011	0.003	32.590	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	ALA	0	-0.010	0.004	34.622	0.001	0.001	0.000	0.000	0.000	0.000
341	A	341	VAL	0	0.027	0.009	34.014	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	ASP	-1	-0.796	-0.859	37.110	-0.014	-0.014	0.000	0.000	0.000	0.000
343	A	343	VAL	0	-0.014	-0.023	38.229	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	VAL	0	-0.033	-0.019	41.287	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	345	THR	0	-0.037	-0.016	44.808	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	SER	0	-0.050	-0.031	47.224	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	347	GLY	0	-0.017	-0.002	49.872	0.001	0.001	0.000	0.000	0.000	0.000
348	A	362	LEU	0	-0.014	-0.001	40.230	0.000	0.000	0.000	0.000	0.000	0.000
349	A	363	PRO	0	-0.023	-0.012	36.224	0.003	0.003	0.000	0.000	0.000	0.000
350	A	364	LEU	0	-0.038	-0.017	39.022	0.000	0.000	0.000	0.000	0.000	0.000
351	A	365	VAL	0	0.040	0.023	34.982	0.001	0.001	0.000	0.000	0.000	0.000
352	A	366	TYR	0	-0.045	-0.053	37.761	0.002	0.002	0.000	0.000	0.000	0.000
353	A	367	ILE	0	0.036	0.009	35.551	0.001	0.001	0.000	0.000	0.000	0.000
354	A	368	LEU	0	-0.018	-0.010	37.817	0.000	0.000	0.000	0.000	0.000	0.000
355	A	369	ASN	0	0.084	0.055	37.955	0.001	0.001	0.000	0.000	0.000	0.000
356	A	370	ASN	0	0.051	0.022	38.251	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	371	GLU	-1	-0.861	-0.959	39.971	0.011	0.011	0.000	0.000	0.000	0.000
358	A	372	GLY	0	0.013	0.018	42.735	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	373	SER	0	-0.002	-0.009	43.691	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	374	LEU	0	0.006	0.003	42.110	0.001	0.001	0.000	0.000	0.000	0.000
361	A	375	GLN	0	0.035	0.009	39.398	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	376	ILE	0	-0.027	-0.009	41.263	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	377	VAL	0	0.020	0.019	38.146	0.000	0.000	0.000	0.000	0.000	0.000
364	A	378	GLY	0	-0.018	-0.010	39.523	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	379	LEU	0	-0.008	0.011	33.423	0.000	0.000	0.000	0.000	0.000	0.000
366	A	380	PHE	0	-0.049	-0.030	37.925	0.000	0.000	0.000	0.000	0.000	0.000
367	A	381	HIS	0	0.040	0.032	35.189	-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:ALA)