FMO DATABASE

FMODB ID: LNG99

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5700154.487385
FMO2-HF: Nuclear repulsion	5564765.386484
FMO2-HF: Total energy	-135389.100902
FMO2-MP2: Total energy	-135788.249719

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.
-14.072	-14.422	18.814	-9.691	-8.775	-0.058

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 : -0.019 / q_NPA : -0.015

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	-0.011	-0.006	3.784	-1.925	0.735	-0.016	-1.482	-1.161	0.007
4	A	4	VAL	0	-0.016	-0.020	5.754	0.594	0.594	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.010	-0.003	8.261	0.210	0.210	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.889	-0.949	10.861	-0.722	-0.722	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.948	0.968	13.382	0.443	0.443	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.039	-0.027	10.043	0.044	0.044	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.012	-0.006	10.123	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.885	-0.913	13.578	-0.409	-0.409	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.011	0.006	16.756	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.011	-0.009	19.168	0.022	0.022	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.004	0.008	22.125	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.006	0.003	25.086	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.027	0.005	28.305	0.017	0.017	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.049	0.006	28.153	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	17	TRP	0	-0.003	-0.025	29.369	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.028	0.008	24.353	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.021	-0.022	25.182	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.014	0.003	26.913	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.056	-0.026	29.046	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.053	0.026	26.440	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.037	-0.022	22.850	0.007	0.007	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.018	-0.006	19.812	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.020	-0.033	17.125	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.016	0.014	15.386	-0.085	-0.085	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.003	-0.013	11.553	0.058	0.058	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.015	-0.012	10.748	-0.243	-0.243	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.058	-0.030	11.907	-0.081	-0.081	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.014	0.007	7.467	0.121	0.121	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.016	0.009	7.573	-0.203	-0.203	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.035	0.001	3.423	-0.390	-0.176	0.004	-0.058	-0.161	0.000
33	A	33	ASP	-1	-0.932	-0.966	2.345	-5.146	-4.439	2.344	-1.448	-1.603	-0.017
34	A	34	ASN	0	-0.032	-0.010	4.595	0.556	0.715	-0.001	-0.006	-0.151	0.000
35	A	35	ILE	0	0.002	0.016	2.895	-0.198	1.377	0.143	-0.652	-1.066	0.001
36	A	36	TYR	0	0.008	-0.008	1.756	-6.618	-13.121	15.914	-5.894	-3.518	-0.050
37	A	37	ILE	0	-0.034	-0.020	2.706	-0.691	-0.020	0.428	-0.132	-0.967	0.001
38	A	38	VAL	0	-0.038	-0.009	4.752	0.361	0.446	-0.001	-0.004	-0.081	0.000
39	A	39	THR	0	-0.067	-0.059	8.159	-0.115	-0.115	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.011	-0.016	11.253	-0.057	-0.057	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.061	0.026	12.849	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.020	0.015	14.030	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.774	-0.872	8.822	0.596	0.596	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.002	0.002	9.947	-0.064	-0.064	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.018	-0.010	11.860	-0.052	-0.052	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.000	0.005	10.278	0.013	0.013	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.000	0.019	8.206	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.017	-0.015	9.633	-0.127	-0.127	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.086	-0.045	12.362	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.028	0.025	10.057	0.024	0.024	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.018	0.006	12.209	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.019	-0.020	14.791	-0.063	-0.063	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.907	-0.930	11.696	-0.300	-0.300	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.043	-0.021	11.801	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.827	0.913	8.283	0.460	0.460	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.004	-0.003	6.871	0.292	0.292	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.004	-0.005	6.250	-0.612	-0.612	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.001	-0.004	3.876	0.661	0.743	-0.001	-0.015	-0.067	0.000
59	A	59	ILE	0	-0.004	0.004	7.608	0.198	0.198	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.994	0.986	9.397	-0.245	-0.245	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.036	0.029	11.257	0.066	0.066	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.025	-0.025	14.915	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.027	0.002	12.282	0.038	0.038	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.777	-0.892	16.346	0.020	0.020	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.029	-0.006	18.567	0.021	0.021	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.000	0.008	20.184	0.011	0.011	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.030	-0.033	19.936	0.012	0.012	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.043	-0.014	20.913	0.019	0.019	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.065	-0.026	23.714	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.012	-0.003	26.327	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.027	-0.034	24.352	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.039	-0.044	30.071	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.843	-0.899	33.055	0.022	0.022	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.034	0.001	32.889	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.015	-0.012	32.356	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.761	-0.840	28.895	0.043	0.043	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.030	-0.001	28.231	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.838	0.944	27.572	0.022	0.022	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.080	-0.036	27.525	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.707	0.819	23.996	-0.050	-0.050	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.044	-0.025	22.738	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.036	-0.029	23.228	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.008	0.008	16.856	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.029	0.012	19.960	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.037	-0.020	15.445	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.032	0.026	14.831	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.029	0.020	16.780	-0.050	-0.050	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.064	-0.018	15.030	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.044	0.008	12.063	-0.115	-0.115	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.023	0.023	11.432	0.128	0.128	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.013	0.010	10.778	-0.161	-0.161	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.007	-0.013	9.836	0.078	0.078	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.027	0.007	10.647	-0.043	-0.043	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.044	-0.009	7.512	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.001	-0.002	12.095	0.071	0.071	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.015	-0.024	15.372	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.959	-0.979	16.279	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.002	0.046	13.943	0.022	0.022	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.841	0.916	15.506	0.047	0.047	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.038	0.035	13.959	0.016	0.016	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.012	-0.016	18.918	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.027	-0.031	21.759	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.070	0.031	22.537	0.013	0.013	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.012	-0.005	23.108	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.064	-0.019	17.449	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.009	-0.012	20.788	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.008	0.005	20.164	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.770	-0.878	22.419	-0.095	-0.095	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.052	0.012	23.923	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.096	-0.057	25.843	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.912	-0.923	21.421	-0.158	-0.158	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.017	-0.012	23.661	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.060	-0.047	20.019	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.103	-0.075	20.684	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.036	0.018	17.468	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.004	0.009	16.820	-0.050	-0.050	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.018	0.000	15.569	0.048	0.048	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.019	0.001	15.462	-0.046	-0.046	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.777	0.843	15.236	0.540	0.540	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.024	0.007	14.876	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.010	0.013	14.622	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.026	0.000	17.372	0.016	0.016	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.015	-0.010	19.741	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.007	-0.020	21.902	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.049	-0.057	24.871	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.025	0.003	25.982	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.012	-0.007	27.762	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.760	-0.886	30.913	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.041	-0.014	31.568	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.954	-0.977	34.318	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.008	0.023	37.019	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	HIS	0	0.018	0.019	36.994	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.064	-0.058	40.818	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.878	-0.920	42.532	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.858	0.898	46.104	0.013	0.013	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.065	-0.041	49.833	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.956	-0.964	44.049	-0.036	-0.036	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.011	0.029	45.438	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	TRP	0	-0.096	-0.068	41.473	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.040	-0.035	39.303	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.035	-0.004	34.342	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.871	-0.952	32.401	-0.039	-0.039	0.000	0.000	0.000	0.000
143	A	143	TRP	0	-0.047	-0.016	28.293	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.827	-0.906	26.951	-0.098	-0.098	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.022	-0.006	24.594	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.024	-0.014	20.329	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.058	0.038	24.335	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.014	0.006	24.174	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.032	-0.006	26.292	0.016	0.016	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.062	-0.056	27.593	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.008	0.013	28.866	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.042	0.043	24.402	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	153	HIS	0	0.000	0.003	24.884	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	HIS	1	0.769	0.875	23.128	0.223	0.223	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.053	0.034	21.078	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	156	TRP	0	-0.057	-0.033	18.365	0.024	0.024	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.010	0.012	19.933	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.714	-0.839	19.616	-0.314	-0.314	0.000	0.000	0.000	0.000
159	A	159	HIS	0	0.031	0.008	19.592	-0.036	-0.036	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.016	0.003	19.122	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.003	-0.012	21.407	0.016	0.016	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.016	0.003	23.044	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.001	-0.019	25.607	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.712	-0.778	27.614	-0.058	-0.058	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.038	-0.017	28.063	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.066	-0.028	27.820	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.035	0.014	30.540	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.003	-0.033	32.693	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.756	-0.885	35.013	-0.039	-0.039	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.924	-0.932	37.873	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.067	-0.016	34.869	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.029	-0.015	36.222	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.003	0.008	40.008	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.026	-0.023	42.523	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.904	0.964	42.556	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.869	-0.943	46.354	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.056	-0.026	49.755	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.831	-0.883	47.206	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	179	THR	0	0.001	-0.006	42.139	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.032	-0.014	38.858	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.003	-0.004	37.726	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.032	-0.028	34.640	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	HIS	1	0.807	0.918	31.408	0.042	0.042	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.781	-0.881	32.217	-0.059	-0.059	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.050	-0.032	32.377	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.074	-0.031	28.962	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.006	-0.025	25.392	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.802	-0.881	28.221	-0.083	-0.083	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.015	0.001	28.097	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.828	0.878	30.228	0.099	0.099	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.953	0.988	31.460	0.064	0.064	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.001	-0.002	32.431	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.013	0.008	28.577	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.815	-0.909	28.810	-0.137	-0.137	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.074	-0.031	27.666	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.077	0.044	25.422	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	197	THR	0	0.006	0.005	25.214	0.022	0.022	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.008	0.006	24.730	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.039	0.004	23.713	0.014	0.014	0.000	0.000	0.000	0.000
200	A	200	ASN	0	0.031	0.008	23.732	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.018	0.007	23.898	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.032	-0.016	25.424	0.014	0.014	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.005	0.013	26.649	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.823	-0.920	29.185	-0.073	-0.073	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.057	-0.031	30.760	0.009	0.009	0.000	0.000	0.000	0.000
206	A	206	HIS	1	0.846	0.899	31.847	0.069	0.069	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.732	-0.881	34.003	-0.051	-0.051	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.851	0.921	36.259	0.043	0.043	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.033	-0.005	31.668	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	MET	0	0.017	0.012	29.645	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.052	-0.010	32.855	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.035	0.014	32.230	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.082	0.038	34.484	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	HIS	0	0.055	0.007	35.451	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	SER	0	0.020	0.000	37.407	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.770	-0.850	40.848	-0.061	-0.061	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.018	0.001	43.922	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.028	-0.027	37.205	0.006	0.006	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.074	0.026	40.052	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.080	-0.042	41.363	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	GLN	0	0.044	0.026	34.403	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.773	-0.883	35.953	-0.097	-0.097	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.922	0.961	37.862	0.062	0.062	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.025	-0.008	39.164	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.895	0.966	34.043	0.109	0.109	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.000	0.009	32.099	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	HIS	1	0.822	0.897	32.695	0.138	0.138	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.025	0.007	29.351	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.018	-0.014	29.867	0.009	0.009	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.028	-0.013	29.370	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.020	0.014	27.065	0.010	0.010	0.000	0.000	0.000	0.000
232	A	232	ASN	0	0.032	0.018	28.349	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.041	-0.010	27.570	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	234	VAL	0	0.017	0.012	29.566	0.011	0.011	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.029	-0.011	30.654	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.030	-0.047	32.698	0.008	0.008	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.814	0.890	33.999	0.053	0.053	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.041	0.025	33.157	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.015	0.005	36.286	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.781	-0.865	38.136	-0.057	-0.057	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.834	0.902	36.389	0.061	0.061	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.107	0.079	34.755	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	PRO	0	-0.010	-0.008	33.765	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.913	0.971	35.784	0.068	0.068	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.002	0.001	37.045	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.782	0.891	38.369	0.071	0.071	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.088	-0.067	38.583	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.034	0.025	36.595	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.110	-0.055	36.445	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	ILE	0	0.001	-0.010	34.226	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	251	HIS	0	-0.021	0.018	34.585	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	SER	0	0.025	0.008	34.010	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	253	PHE	0	0.021	0.007	32.531	0.009	0.009	0.000	0.000	0.000	0.000
254	A	254	ASN	0	0.031	0.004	33.976	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	255	ASN	0	-0.023	-0.003	32.080	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.004	-0.001	33.707	0.009	0.009	0.000	0.000	0.000	0.000
257	A	257	PHE	0	-0.011	-0.006	34.657	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.952	0.979	36.735	0.074	0.074	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.070	0.020	37.805	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.768	-0.875	40.426	-0.043	-0.043	0.000	0.000	0.000	0.000
261	A	261	ALA	0	-0.032	-0.009	43.780	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.778	0.859	46.373	0.037	0.037	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.750	-0.823	40.920	-0.045	-0.045	0.000	0.000	0.000	0.000
264	A	264	PRO	0	-0.055	-0.037	42.802	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.007	0.011	38.611	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	TYR	0	-0.004	-0.016	34.659	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.866	0.953	40.106	0.034	0.034	0.000	0.000	0.000	0.000
268	A	268	TYR	0	0.052	-0.006	40.233	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	GLN	0	-0.035	-0.012	42.424	0.004	0.004	0.000	0.000	0.000	0.000
270	A	270	TYR	0	-0.034	-0.076	41.009	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	SER	0	0.004	0.031	39.108	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	PHE	0	0.012	0.012	37.379	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	GLY	0	-0.010	-0.007	40.030	0.006	0.006	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.004	0.007	41.104	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.026	0.005	42.316	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	THR	0	0.008	-0.041	43.710	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.040	-0.023	43.267	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.036	0.045	41.225	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.077	-0.035	40.574	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.005	0.004	38.817	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.025	0.002	39.371	0.006	0.006	0.000	0.000	0.000	0.000
282	A	282	SER	0	-0.043	-0.051	38.876	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.736	-0.853	38.991	-0.106	-0.106	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.067	0.045	38.642	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	285	ASN	0	-0.035	-0.039	36.955	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	286	SER	0	0.048	0.023	38.253	0.007	0.007	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.022	0.001	39.041	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	THR	0	-0.016	-0.006	40.729	0.005	0.005	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.016	-0.003	41.346	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.058	0.034	44.141	0.003	0.003	0.000	0.000	0.000	0.000
291	A	291	ASN	0	-0.050	-0.051	46.254	0.003	0.003	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.033	0.029	46.483	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	SER	0	0.000	0.000	49.540	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	ALA	0	0.113	0.044	51.572	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	SER	0	-0.034	-0.016	52.607	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.895	0.938	52.119	0.040	0.040	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.104	0.051	49.309	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	298	CYS	0	-0.096	-0.046	48.232	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.830	0.934	46.287	0.048	0.048	0.000	0.000	0.000	0.000
300	A	300	VAL	0	0.019	0.017	43.249	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	VAL	0	-0.021	0.009	43.124	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.935	0.982	44.487	0.054	0.054	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.870	0.935	45.400	0.051	0.051	0.000	0.000	0.000	0.000
304	A	304	PHE	0	-0.068	-0.034	43.525	0.003	0.003	0.000	0.000	0.000	0.000
305	A	305	ASN	0	0.001	-0.003	46.699	0.004	0.004	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.006	0.022	45.923	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	SER	0	-0.040	-0.045	46.948	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	ILE	0	-0.012	0.010	44.667	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	PHE	0	0.057	0.010	42.639	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	310	SER	0	-0.013	0.012	44.188	0.004	0.004	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.808	-0.851	43.280	-0.089	-0.089	0.000	0.000	0.000	0.000
312	A	312	ASN	0	-0.033	-0.026	43.354	0.008	0.008	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.058	0.015	43.283	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	314	SER	0	-0.015	-0.011	42.232	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	315	VAL	0	-0.010	-0.014	42.509	0.005	0.005	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.006	-0.011	43.713	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	317	ASN	0	-0.087	-0.072	44.888	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	GLY	0	0.034	0.020	45.103	0.003	0.003	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.013	0.011	46.321	0.001	0.001	0.000	0.000	0.000	0.000
320	A	320	ALA	0	0.007	0.006	47.569	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.026	-0.012	46.355	0.004	0.004	0.000	0.000	0.000	0.000
322	A	322	ASP	-1	-0.835	-0.876	48.684	-0.061	-0.061	0.000	0.000	0.000	0.000
323	A	323	LEU	0	0.012	-0.027	45.835	0.002	0.002	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.061	-0.054	49.921	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.023	0.016	51.973	0.001	0.001	0.000	0.000	0.000	0.000
326	A	327	GLY	0	0.014	0.018	52.133	0.001	0.001	0.000	0.000	0.000	0.000
327	A	328	PHE	0	-0.030	-0.015	47.519	0.001	0.001	0.000	0.000	0.000	0.000
328	A	329	SER	0	0.005	0.000	49.997	0.002	0.002	0.000	0.000	0.000	0.000
329	A	330	ALA	0	0.039	0.003	48.466	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	331	TYR	0	0.025	0.014	39.122	0.001	0.001	0.000	0.000	0.000	0.000
331	A	332	THR	0	-0.021	-0.020	45.461	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	333	SER	0	-0.009	-0.002	41.686	0.001	0.001	0.000	0.000	0.000	0.000
333	A	334	LYS	1	0.908	0.953	41.792	0.093	0.093	0.000	0.000	0.000	0.000
334	A	335	ILE	0	0.021	0.026	36.113	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	336	PRO	0	-0.057	-0.030	34.668	0.002	0.002	0.000	0.000	0.000	0.000
336	A	337	TYR	0	0.018	0.015	32.663	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	338	ILE	0	0.011	-0.006	34.441	0.008	0.008	0.000	0.000	0.000	0.000
338	A	339	TYR	0	-0.075	-0.079	33.646	-0.012	-0.012	0.000	0.000	0.000	0.000
339	A	340	ASP	-1	-0.920	-0.960	34.586	-0.127	-0.127	0.000	0.000	0.000	0.000
340	A	341	VAL	0	-0.053	-0.005	35.602	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	342	GLN	0	0.031	0.017	33.340	0.007	0.007	0.000	0.000	0.000	0.000
342	A	343	PRO	0	0.006	-0.009	38.387	0.003	0.003	0.000	0.000	0.000	0.000
343	A	344	MET	0	-0.023	0.009	36.524	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	345	THR	0	-0.024	-0.034	40.247	0.004	0.004	0.000	0.000	0.000	0.000
345	A	346	THR	0	-0.002	-0.032	40.094	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	347	GLU	-1	-0.841	-0.885	39.122	-0.083	-0.083	0.000	0.000	0.000	0.000
347	A	348	LEU	0	0.021	0.020	34.633	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	349	ALA	0	0.032	0.001	35.153	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	350	GLN	0	-0.080	-0.035	34.081	0.001	0.001	0.000	0.000	0.000	0.000
350	A	351	SER	0	0.013	0.020	31.947	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	352	ILE	0	-0.004	-0.013	30.770	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	353	THR	0	-0.073	-0.065	29.991	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	354	ASP	-1	-0.912	-0.948	29.858	-0.111	-0.111	0.000	0.000	0.000	0.000
354	A	355	ASN	0	-0.035	-0.019	25.381	-0.011	-0.011	0.000	0.000	0.000	0.000
355	A	356	ALA	0	0.003	0.014	25.335	-0.018	-0.018	0.000	0.000	0.000	0.000
356	A	357	GLY	0	-0.039	-0.027	23.931	0.014	0.014	0.000	0.000	0.000	0.000
357	A	358	SER	0	0.006	0.007	19.134	-0.010	-0.010	0.000	0.000	0.000	0.000
358	A	359	GLY	0	-0.065	-0.039	18.932	0.027	0.027	0.000	0.000	0.000	0.000
359	A	360	LYS	1	0.830	0.937	19.947	0.162	0.162	0.000	0.000	0.000	0.000
360	A	361	LEU	0	-0.011	0.019	15.865	-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)