FMO DATABASE

FMODB ID: 987K2

Calculation Name: 1PE9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PE9

Chain ID: A

ChEMBL ID:

UniProt ID: P0C1A2

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	360
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5701401.259238
FMO2-HF: Nuclear repulsion	5566011.602531
FMO2-HF: Total energy	-135389.656707
FMO2-MP2: Total energy	-135788.71391

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.
-16.638	-14.913	14.912	-8.543	-8.092	-0.062

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 : -0.028 / q_NPA : -0.013

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	LEU	0	0.007	0.003	3.881	-2.211	0.127	-0.009	-1.339	-0.990	0.006
4	A	4	VAL	0	-0.019	-0.013	5.558	0.688	0.688	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.040	-0.014	8.113	0.298	0.298	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.836	-0.934	10.990	-0.781	-0.781	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.850	0.909	13.717	0.444	0.444	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.021	-0.015	10.249	0.065	0.065	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.000	-0.001	10.372	-0.055	-0.055	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.848	-0.879	13.837	-0.398	-0.398	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.005	-0.008	17.111	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.020	0.009	19.088	0.021	0.021	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.010	0.012	22.039	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.009	-0.001	25.078	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.018	0.002	28.239	0.017	0.017	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.074	0.017	28.569	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	TRP	0	-0.022	-0.025	29.089	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.020	0.010	24.047	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.015	-0.021	24.746	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.003	0.010	26.734	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.057	-0.032	28.990	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.048	0.027	26.279	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.043	-0.027	22.848	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.004	-0.011	19.526	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.004	-0.010	17.028	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.000	0.004	15.267	-0.091	-0.091	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.032	0.004	11.262	0.055	0.055	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.046	-0.028	10.774	-0.241	-0.241	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.044	-0.023	12.602	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.004	0.010	7.525	0.128	0.128	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.005	-0.001	7.358	-0.155	-0.155	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.026	-0.013	3.771	-0.296	-0.090	0.000	-0.073	-0.133	0.000
33	A	33	ASP	-1	-0.918	-0.951	2.157	-7.393	-7.297	3.600	-1.885	-1.812	-0.024
34	A	34	ASN	0	-0.010	0.000	4.314	1.106	1.250	-0.001	-0.004	-0.138	0.000
35	A	35	ILE	0	-0.011	0.005	3.265	0.538	1.564	0.033	-0.395	-0.664	0.000
36	A	36	TYR	0	0.034	0.018	1.863	-8.663	-11.700	10.697	-4.505	-3.155	-0.044
37	A	37	ILE	0	-0.043	-0.024	2.526	-1.092	-0.313	0.594	-0.325	-1.047	0.000
38	A	38	VAL	0	-0.051	-0.016	4.688	0.561	0.659	-0.001	-0.003	-0.093	0.000
39	A	39	THR	0	-0.053	-0.054	8.224	-0.149	-0.149	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.022	-0.021	11.433	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.067	0.034	13.113	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.019	0.027	14.215	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.772	-0.864	8.938	0.704	0.704	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.000	-0.002	10.221	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.013	-0.024	11.971	-0.045	-0.045	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.001	0.000	10.359	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.017	0.007	8.113	0.021	0.021	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.027	-0.018	9.212	-0.166	-0.166	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.084	-0.051	11.804	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.037	0.034	10.200	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.018	0.007	12.319	-0.059	-0.059	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.002	-0.011	15.137	-0.057	-0.057	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.904	-0.928	11.450	-0.274	-0.274	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.031	-0.017	11.995	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.816	0.914	8.352	0.340	0.340	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.021	-0.015	6.708	0.273	0.273	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.011	-0.009	6.315	-0.457	-0.457	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.021	-0.024	4.053	1.009	1.084	-0.001	-0.014	-0.060	0.000
59	A	59	ILE	0	0.008	0.008	7.702	0.234	0.234	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.983	0.981	9.832	-0.235	-0.235	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.037	0.027	11.564	0.075	0.075	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.037	-0.026	15.158	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.010	0.013	12.309	0.046	0.046	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.765	-0.873	16.389	0.047	0.047	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.050	-0.011	18.903	0.026	0.026	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.021	-0.022	20.394	0.013	0.013	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.007	-0.004	20.127	0.012	0.012	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.049	-0.029	21.134	0.016	0.016	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.060	-0.020	23.639	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.017	0.001	26.283	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.029	-0.035	24.748	0.009	0.009	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.044	-0.048	30.279	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.830	-0.886	33.191	0.039	0.039	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.021	0.005	33.058	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.020	-0.012	32.815	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.756	-0.849	29.110	0.068	0.068	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.014	-0.004	28.456	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.833	0.919	27.984	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.074	-0.026	27.632	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.697	0.815	24.239	-0.075	-0.075	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.035	-0.017	23.078	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.036	-0.031	23.711	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.005	0.002	17.389	0.009	0.009	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.003	-0.004	19.970	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.013	-0.008	15.246	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.027	0.028	14.953	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.018	0.012	16.528	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.073	-0.018	14.922	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.056	0.014	11.935	-0.107	-0.107	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.003	0.004	11.278	0.126	0.126	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.016	0.026	10.911	-0.177	-0.177	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.007	-0.011	10.143	0.070	0.070	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.008	0.006	10.976	-0.044	-0.044	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.013	-0.001	7.513	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.017	-0.007	12.151	0.078	0.078	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.020	-0.017	15.347	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.926	-0.966	15.547	-0.080	-0.080	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.019	0.024	13.700	0.027	0.027	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.830	0.917	15.391	0.032	0.032	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.032	0.026	14.402	0.016	0.016	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.015	-0.015	19.118	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.026	-0.024	22.007	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.072	0.031	23.138	0.015	0.015	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.027	-0.014	23.606	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.042	-0.013	17.898	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.007	-0.001	21.225	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.018	-0.003	20.336	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.750	-0.856	22.442	-0.081	-0.081	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.037	0.008	24.038	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.112	-0.069	25.749	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.880	-0.902	21.109	-0.133	-0.133	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.010	0.000	23.515	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.080	-0.069	20.014	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.091	-0.065	20.707	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.024	0.011	17.449	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.008	0.011	16.724	-0.048	-0.048	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.027	-0.012	15.508	0.047	0.047	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.005	0.001	15.687	-0.040	-0.040	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.779	0.846	15.285	0.566	0.566	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.013	-0.006	15.222	0.010	0.010	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.012	0.021	14.913	0.015	0.015	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.026	-0.008	17.617	0.021	0.021	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.014	-0.006	19.705	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.012	-0.016	22.016	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.047	-0.054	24.803	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.033	-0.002	26.110	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.005	0.004	27.823	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.779	-0.897	30.743	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.027	-0.008	31.822	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.936	-0.969	34.495	0.021	0.021	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.002	0.008	36.574	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	HIS	0	-0.005	0.012	37.154	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.059	-0.071	40.909	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.895	-0.931	42.877	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.819	0.898	46.509	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.058	-0.042	49.855	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.981	-0.965	44.230	-0.030	-0.030	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.032	0.020	45.753	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	TRP	0	-0.070	-0.049	41.844	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.059	-0.040	39.612	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.010	0.001	34.514	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.819	-0.900	32.688	-0.026	-0.026	0.000	0.000	0.000	0.000
143	A	143	TRP	0	-0.063	-0.027	28.825	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.811	-0.893	27.630	-0.085	-0.085	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.028	0.014	24.981	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.032	-0.008	21.057	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.033	0.023	24.530	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.013	0.013	24.360	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.014	-0.005	26.346	0.015	0.015	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.042	-0.058	27.454	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.009	0.014	28.876	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.030	0.029	24.341	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	153	HIS	0	-0.001	0.004	24.728	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	HIS	1	0.769	0.870	23.013	0.220	0.220	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.058	0.040	21.123	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	156	TRP	0	-0.059	-0.041	18.570	0.023	0.023	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.016	0.014	20.266	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.702	-0.818	19.882	-0.332	-0.332	0.000	0.000	0.000	0.000
159	A	159	HIS	0	0.024	0.007	19.753	-0.042	-0.042	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.011	0.005	19.455	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.001	-0.021	21.592	0.016	0.016	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.024	-0.003	23.257	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.003	-0.022	25.862	0.007	0.007	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.689	-0.779	27.742	-0.050	-0.050	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.038	-0.019	28.024	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.050	-0.021	28.375	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.018	-0.003	30.606	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.003	-0.032	32.797	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.771	-0.889	34.910	-0.033	-0.033	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.903	-0.931	37.814	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.061	-0.006	34.728	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.029	-0.017	36.020	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.013	0.014	39.930	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.032	-0.030	42.435	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.913	0.974	42.697	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.873	-0.943	46.557	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.043	-0.014	49.967	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.814	-0.883	47.573	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	179	THR	0	0.007	-0.005	42.448	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.057	-0.029	38.733	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.002	0.001	37.974	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.028	-0.030	34.796	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	HIS	1	0.818	0.920	31.604	0.033	0.033	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.796	-0.891	32.644	-0.050	-0.050	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.037	-0.018	32.013	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.055	-0.027	28.994	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.010	-0.027	25.561	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.798	-0.887	28.459	-0.078	-0.078	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.039	-0.012	28.413	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.813	0.878	30.307	0.088	0.088	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.891	0.951	31.280	0.054	0.054	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.025	-0.017	32.319	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.004	0.007	28.428	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.807	-0.902	28.747	-0.134	-0.134	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.079	-0.026	27.503	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.078	0.041	25.610	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.004	-0.007	25.445	0.020	0.020	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.006	0.007	25.064	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.047	0.011	23.916	0.014	0.014	0.000	0.000	0.000	0.000
200	A	200	ASN	0	0.026	0.013	23.873	0.007	0.007	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.003	0.012	24.000	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.026	-0.015	25.623	0.016	0.016	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.012	-0.001	26.801	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.814	-0.906	29.466	-0.071	-0.071	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.065	-0.034	30.856	0.009	0.009	0.000	0.000	0.000	0.000
206	A	206	HIS	1	0.845	0.902	31.838	0.064	0.064	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.723	-0.860	33.996	-0.047	-0.047	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.837	0.908	36.090	0.039	0.039	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.040	-0.004	32.159	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	MET	0	0.008	0.006	29.947	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.040	-0.009	33.120	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.023	0.010	32.663	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.076	0.031	34.625	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	HIS	0	0.035	0.016	35.506	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	SER	0	0.018	-0.001	37.376	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.761	-0.839	40.907	-0.057	-0.057	0.000	0.000	0.000	0.000
217	A	217	SER	0	0.010	0.017	43.854	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.017	-0.011	37.123	0.006	0.006	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.072	0.024	39.829	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.076	-0.046	41.392	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	GLN	0	0.051	0.035	33.971	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.754	-0.882	35.513	-0.090	-0.090	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.901	0.957	37.440	0.057	0.057	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.015	0.000	38.824	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.883	0.966	33.640	0.103	0.103	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.003	0.008	32.251	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	HIS	1	0.820	0.891	32.513	0.135	0.135	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.015	0.006	29.645	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.028	-0.014	29.836	0.008	0.008	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.021	-0.015	29.710	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.025	0.018	27.465	0.009	0.009	0.000	0.000	0.000	0.000
232	A	232	ASN	0	0.013	0.002	28.240	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.036	-0.012	27.908	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	234	VAL	0	0.011	0.003	29.813	0.012	0.012	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.002	-0.002	30.835	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.014	-0.031	32.974	0.009	0.009	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.784	0.873	34.257	0.050	0.050	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.054	0.032	33.831	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.021	0.000	36.881	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.755	-0.846	38.570	-0.052	-0.052	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.828	0.891	36.697	0.054	0.054	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.078	0.046	35.084	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.009	0.033	34.063	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.896	0.945	35.984	0.064	0.064	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.006	0.010	37.251	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.772	0.869	38.538	0.067	0.067	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.068	-0.060	38.599	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.044	0.042	36.705	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.115	-0.054	36.308	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	ILE	0	0.008	0.011	34.659	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	251	HIS	0	-0.018	0.011	34.784	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	SER	0	0.037	0.013	34.273	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	253	PHE	0	0.022	0.007	32.770	0.009	0.009	0.000	0.000	0.000	0.000
254	A	254	ASN	0	0.002	-0.009	34.379	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	255	ASN	0	-0.011	-0.007	32.441	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.002	-0.006	34.114	0.009	0.009	0.000	0.000	0.000	0.000
257	A	257	PHE	0	0.020	0.019	35.010	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.941	0.968	36.812	0.075	0.075	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.058	0.020	38.025	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.784	-0.876	40.573	-0.042	-0.042	0.000	0.000	0.000	0.000
261	A	261	ALA	0	-0.010	-0.003	44.094	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.782	0.867	46.657	0.036	0.036	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.757	-0.842	41.349	-0.041	-0.041	0.000	0.000	0.000	0.000
264	A	264	PRO	0	-0.039	-0.026	42.978	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.005	0.019	38.505	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	TYR	0	-0.012	-0.014	34.647	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.832	0.931	40.021	0.030	0.030	0.000	0.000	0.000	0.000
268	A	268	TYR	0	0.051	0.003	40.125	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	GLN	0	-0.012	-0.019	42.668	0.003	0.003	0.000	0.000	0.000	0.000
270	A	270	TYR	0	-0.025	-0.059	41.143	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.010	0.027	39.061	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	PHE	0	0.023	0.014	37.811	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	GLY	0	-0.004	-0.013	40.364	0.006	0.006	0.000	0.000	0.000	0.000
274	A	274	ILE	0	-0.007	0.003	41.513	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.045	0.013	42.774	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	THR	0	0.012	-0.038	44.126	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.055	-0.031	43.322	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.019	0.029	41.137	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.091	-0.049	40.544	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.002	-0.004	39.471	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.031	-0.004	39.644	0.006	0.006	0.000	0.000	0.000	0.000
282	A	282	SER	0	-0.018	-0.028	39.092	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.743	-0.852	39.419	-0.109	-0.109	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.072	0.049	39.130	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	285	ASN	0	-0.035	-0.028	37.184	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	286	SER	0	0.024	0.008	38.489	0.008	0.008	0.000	0.000	0.000	0.000
287	A	287	PHE	0	0.009	0.007	39.279	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	THR	0	-0.026	-0.021	40.478	0.005	0.005	0.000	0.000	0.000	0.000
289	A	289	ILE	0	0.001	0.011	41.238	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.079	0.039	44.074	0.003	0.003	0.000	0.000	0.000	0.000
291	A	291	ASN	0	-0.049	-0.050	46.257	0.003	0.003	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.015	0.033	46.796	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	SER	0	0.013	-0.001	49.639	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	ALA	0	0.107	0.040	51.910	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	SER	0	-0.032	-0.011	52.878	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.878	0.926	52.253	0.040	0.040	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.083	0.047	49.511	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	298	CYS	0	-0.068	-0.030	48.283	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.793	0.909	46.856	0.046	0.046	0.000	0.000	0.000	0.000
300	A	300	VAL	0	0.016	0.019	43.345	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	VAL	0	-0.026	-0.006	43.152	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.903	0.971	44.680	0.052	0.052	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.875	0.940	45.582	0.050	0.050	0.000	0.000	0.000	0.000
304	A	304	PHE	0	-0.065	-0.035	43.976	0.003	0.003	0.000	0.000	0.000	0.000
305	A	305	ASN	0	0.006	-0.005	46.688	0.004	0.004	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.028	0.025	46.459	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	SER	0	-0.027	-0.034	47.528	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	ILE	0	0.009	0.017	44.709	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	PHE	0	0.072	0.026	43.074	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	310	SER	0	-0.035	-0.018	44.479	0.003	0.003	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.802	-0.842	43.555	-0.090	-0.090	0.000	0.000	0.000	0.000
312	A	312	ASN	0	-0.031	-0.023	43.530	0.008	0.008	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.045	0.017	43.840	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	314	SER	0	-0.037	-0.041	42.360	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	315	VAL	0	-0.022	-0.015	42.654	0.005	0.005	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.011	-0.013	43.791	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	317	ASN	0	-0.085	-0.064	45.180	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	GLY	0	0.043	0.029	45.576	0.003	0.003	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.025	-0.001	46.683	0.001	0.001	0.000	0.000	0.000	0.000
320	A	320	ALA	0	0.025	0.014	47.740	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.052	-0.028	47.066	0.004	0.004	0.000	0.000	0.000	0.000
322	A	322	ASP	-1	-0.803	-0.874	49.273	-0.062	-0.062	0.000	0.000	0.000	0.000
323	A	323	LEU	0	0.016	-0.020	46.223	0.002	0.002	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.048	-0.035	50.290	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.014	0.000	52.455	0.001	0.001	0.000	0.000	0.000	0.000
326	A	327	GLY	0	0.006	0.025	52.608	0.001	0.001	0.000	0.000	0.000	0.000
327	A	328	PHE	0	-0.038	-0.030	48.002	0.001	0.001	0.000	0.000	0.000	0.000
328	A	329	SER	0	-0.005	-0.002	49.949	0.002	0.002	0.000	0.000	0.000	0.000
329	A	330	ALA	0	0.050	0.016	48.646	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	331	TYR	0	0.027	0.007	39.067	0.001	0.001	0.000	0.000	0.000	0.000
331	A	332	THR	0	-0.016	-0.008	45.610	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	333	SER	0	-0.001	0.008	41.499	0.000	0.000	0.000	0.000	0.000	0.000
333	A	334	LYS	1	0.875	0.928	41.577	0.094	0.094	0.000	0.000	0.000	0.000
334	A	335	ILE	0	0.027	0.029	35.939	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	336	PRO	0	-0.067	-0.021	34.680	0.001	0.001	0.000	0.000	0.000	0.000
336	A	337	TYR	0	0.019	0.001	32.475	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	338	ILE	0	0.003	-0.009	34.154	0.009	0.009	0.000	0.000	0.000	0.000
338	A	339	TYR	0	-0.080	-0.073	33.416	-0.013	-0.013	0.000	0.000	0.000	0.000
339	A	340	ASP	-1	-0.884	-0.939	35.049	-0.131	-0.131	0.000	0.000	0.000	0.000
340	A	341	VAL	0	-0.065	-0.030	36.114	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	342	GLN	0	0.021	0.020	33.835	0.006	0.006	0.000	0.000	0.000	0.000
342	A	343	PRO	0	0.007	-0.010	38.917	0.003	0.003	0.000	0.000	0.000	0.000
343	A	344	MET	0	-0.034	0.014	36.884	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	345	THR	0	-0.026	-0.040	40.676	0.004	0.004	0.000	0.000	0.000	0.000
345	A	346	THR	0	-0.015	-0.050	40.362	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	347	GLU	-1	-0.836	-0.864	39.060	-0.085	-0.085	0.000	0.000	0.000	0.000
347	A	348	LEU	0	0.032	0.025	34.938	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	349	ALA	0	0.025	-0.003	35.374	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	350	GLN	0	-0.100	-0.046	34.018	0.002	0.002	0.000	0.000	0.000	0.000
350	A	351	SER	0	0.028	0.021	32.278	-0.007	-0.007	0.000	0.000	0.000	0.000
351	A	352	ILE	0	-0.015	-0.013	31.016	-0.010	-0.010	0.000	0.000	0.000	0.000
352	A	353	THR	0	-0.067	-0.047	30.185	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	354	ASP	-1	-0.886	-0.934	29.959	-0.116	-0.116	0.000	0.000	0.000	0.000
354	A	355	ASN	0	-0.004	0.001	25.724	-0.012	-0.012	0.000	0.000	0.000	0.000
355	A	356	ALA	0	-0.001	0.007	25.415	-0.017	-0.017	0.000	0.000	0.000	0.000
356	A	357	GLY	0	-0.033	-0.011	24.049	0.016	0.016	0.000	0.000	0.000	0.000
357	A	358	SER	0	0.000	0.004	19.542	-0.011	-0.011	0.000	0.000	0.000	0.000
358	A	359	GLY	0	-0.032	-0.025	19.050	0.029	0.029	0.000	0.000	0.000	0.000
359	A	360	LYS	1	0.732	0.877	20.014	0.175	0.175	0.000	0.000	0.000	0.000
360	A	361	LEU	0	-0.026	0.013	15.887	-0.009	-0.009	0.000	0.000	0.000	0.000

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