FMO DATABASE

FMODB ID: R5J98

Calculation Name: 4PVC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PVC

Chain ID: A

ChEMBL ID:

UniProt ID: Q12068

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	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	342
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5434031.878411
FMO2-HF: Nuclear repulsion	5300491.733874
FMO2-HF: Total energy	-133540.144537
FMO2-MP2: Total energy	-133931.622363

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:MET)

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

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.
-21.759	-11.587	11.127	-6.298	-15.005	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.003

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	VAL	0	0.018	0.018	3.109	-4.435	-2.313	0.108	-0.824	-1.407	-0.001
4	A	4	PHE	0	0.012	-0.002	5.067	0.409	0.469	-0.001	-0.004	-0.054	0.000
5	A	5	VAL	0	0.014	0.001	8.624	0.030	0.030	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.026	-0.006	11.429	0.032	0.032	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.014	0.010	14.829	0.021	0.021	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.022	0.009	14.281	0.015	0.015	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.007	-0.001	15.907	0.022	0.022	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.007	-0.001	18.875	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.021	-0.020	19.199	0.039	0.039	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.055	0.010	16.331	0.023	0.023	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.004	0.016	15.053	0.057	0.057	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.005	-0.006	14.569	0.102	0.102	0.000	0.000	0.000	0.000
15	A	15	HIS	0	0.021	-0.006	15.284	0.106	0.106	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.030	-0.003	10.525	0.065	0.065	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.004	0.002	10.731	0.164	0.164	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.777	-0.882	10.890	0.826	0.826	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.031	-0.012	11.850	0.066	0.066	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.009	-0.004	5.600	0.126	0.126	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.035	-0.014	7.185	0.350	0.350	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.794	0.874	9.395	-0.666	-0.666	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.869	-0.910	8.073	1.082	1.082	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.839	-0.909	6.720	1.688	1.688	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.009	0.010	1.945	-2.763	-1.515	4.565	-1.689	-4.125	-0.008
26	A	26	LYS	1	0.809	0.896	2.854	-6.970	-4.923	0.475	-1.083	-1.439	0.015
27	A	27	VAL	0	0.004	-0.007	4.433	-0.321	-0.271	-0.001	-0.029	-0.021	0.000
28	A	28	ILE	0	0.008	0.013	7.251	-0.205	-0.205	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.044	0.010	10.207	-0.119	-0.119	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.009	-0.006	13.109	-0.056	-0.056	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.045	0.014	16.504	0.021	0.021	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.850	0.939	20.048	-0.088	-0.088	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.017	-0.058	23.384	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.002	-0.006	22.638	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.691	-0.784	23.504	0.161	0.161	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.781	0.864	23.267	-0.112	-0.112	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.016	0.008	19.395	0.026	0.026	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.830	-0.908	19.629	0.241	0.241	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.037	-0.031	21.612	0.022	0.022	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.021	-0.001	16.413	0.013	0.013	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.014	-0.008	16.025	0.043	0.043	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.960	-0.967	17.926	0.312	0.312	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.040	-0.013	20.004	0.007	0.007	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.040	-0.020	15.102	0.022	0.022	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.003	-0.006	16.550	0.072	0.072	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.050	-0.040	17.598	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.034	0.028	12.402	0.090	0.090	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.046	0.017	13.154	0.075	0.075	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.753	0.874	6.101	-2.667	-2.667	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.026	-0.017	8.406	0.433	0.433	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.004	0.008	10.775	-0.213	-0.213	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.022	0.007	12.983	0.013	0.013	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.785	-0.859	14.767	0.037	0.037	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.002	-0.005	17.339	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.000	-0.003	17.780	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.021	-0.011	21.028	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.838	-0.891	24.008	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.016	0.002	20.122	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.016	-0.020	22.506	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.888	0.943	25.000	0.024	0.024	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.029	0.004	23.233	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.862	-0.924	21.817	-0.131	-0.131	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.037	-0.011	21.132	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.023	-0.014	15.537	0.033	0.033	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.779	-0.875	16.490	-0.298	-0.298	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.028	-0.004	17.921	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.002	0.014	12.592	0.009	0.009	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.050	-0.001	9.885	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.003	0.024	13.898	-0.083	-0.083	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.770	0.870	14.750	-0.034	-0.034	0.000	0.000	0.000	0.000
71	A	71	HIS	0	-0.021	-0.023	10.353	0.019	0.019	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.040	0.039	9.952	-0.232	-0.232	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.954	0.986	9.833	0.272	0.272	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.823	-0.877	5.135	-1.030	-0.974	-0.001	-0.008	-0.047	0.000
75	A	75	ILE	0	0.001	0.016	5.411	-1.225	-1.225	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.847	0.914	2.334	3.468	5.267	2.039	-0.890	-2.948	-0.004
77	A	77	ILE	0	-0.002	0.009	2.612	-1.011	-0.445	3.096	-0.681	-2.982	-0.002
78	A	78	VAL	0	0.002	0.002	5.170	0.213	0.215	-0.001	-0.005	0.004	0.000
79	A	79	LEU	0	0.005	0.005	7.881	0.078	0.078	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.007	0.007	10.893	0.022	0.022	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.014	-0.028	13.843	0.021	0.021	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.028	0.003	16.512	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.022	-0.034	19.095	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.009	0.014	22.512	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.004	-0.004	25.681	0.016	0.016	0.000	0.000	0.000	0.000
86	A	86	CYS	0	-0.067	-0.037	27.562	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.022	0.012	30.502	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.762	-0.862	33.179	0.008	0.008	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.030	-0.032	36.195	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.076	-0.041	38.696	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.847	-0.918	38.824	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.021	-0.001	36.248	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.824	-0.886	34.779	-0.049	-0.049	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.757	0.838	33.972	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.807	-0.878	33.401	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.044	-0.028	30.422	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.023	-0.018	30.043	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.010	0.011	29.309	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.013	-0.007	28.017	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.007	-0.003	25.355	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.006	0.003	24.187	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.004	-0.006	23.823	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.010	-0.003	22.261	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.032	-0.006	18.477	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.836	0.896	19.007	0.177	0.177	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.021	0.014	20.472	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.015	-0.007	13.463	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.003	0.010	14.458	-0.072	-0.072	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.043	0.025	16.436	-0.082	-0.082	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.020	-0.032	16.422	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.055	-0.023	11.417	-0.045	-0.045	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.873	0.922	13.977	0.320	0.320	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.816	0.911	16.165	0.249	0.249	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.050	-0.042	15.325	0.050	0.050	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.018	-0.013	10.440	-0.034	-0.034	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.018	0.027	10.660	-0.200	-0.200	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.883	-0.938	11.415	-1.101	-1.101	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.029	-0.032	7.803	-0.178	-0.178	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.019	-0.011	6.085	-0.902	-0.902	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.876	-0.938	3.015	-8.886	-7.296	0.452	-0.859	-1.184	-0.009
121	A	121	ARG	1	0.771	0.882	5.641	1.138	1.138	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.015	0.015	7.220	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.004	-0.001	9.646	0.066	0.066	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.006	0.008	12.189	0.021	0.021	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.009	-0.012	15.764	0.021	0.021	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.030	-0.029	18.196	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.021	-0.027	21.448	0.022	0.022	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.004	-0.027	24.247	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.035	0.018	26.826	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.028	0.014	25.391	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.088	-0.039	25.609	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.004	0.009	28.431	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.746	-0.879	31.947	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	134	MET	0	0.014	0.013	35.414	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.023	-0.007	36.606	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.818	0.886	38.544	0.012	0.012	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.695	-0.800	33.961	0.035	0.035	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.003	-0.001	37.341	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.848	-0.908	40.238	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.882	0.932	40.105	-0.026	-0.026	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.101	-0.053	41.026	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.008	0.015	37.965	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.051	-0.052	32.762	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.012	0.023	30.815	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.009	-0.024	27.543	0.008	0.008	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.754	-0.864	22.215	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.903	-0.932	24.490	-0.078	-0.078	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.018	0.005	26.599	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	TRP	0	-0.005	-0.004	23.479	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.000	0.022	29.520	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.035	0.015	31.796	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.020	0.004	34.696	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.007	-0.007	34.074	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	TRP	0	-0.007	-0.018	30.336	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.772	-0.868	35.304	-0.044	-0.044	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.039	-0.043	38.796	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	CYS	0	-0.086	-0.024	35.085	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.042	-0.058	37.077	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.036	-0.019	38.967	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.793	-0.865	39.303	0.009	0.009	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.042	0.006	37.490	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.017	0.010	35.192	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.015	-0.038	34.506	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.050	0.048	34.417	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	165	TYR	0	0.001	0.005	27.199	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	CYS	0	-0.051	-0.031	30.083	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.043	0.021	29.770	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.062	-0.040	29.026	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.872	0.930	21.916	-0.036	-0.036	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.795	0.886	25.061	0.040	0.040	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.005	-0.021	25.963	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.017	0.017	23.057	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.714	-0.801	20.489	-0.082	-0.082	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.787	0.878	21.391	0.096	0.096	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.042	0.024	23.084	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.003	-0.006	17.497	-0.028	-0.028	0.000	0.000	0.000	0.000
177	A	177	TRP	0	-0.063	-0.044	16.649	-0.056	-0.056	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.733	-0.851	20.206	-0.168	-0.168	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.006	0.005	16.556	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.027	0.007	14.379	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-1.004	-0.995	17.989	-0.253	-0.253	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.826	-0.912	21.411	-0.234	-0.234	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.028	-0.001	18.718	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.950	0.985	16.828	0.353	0.353	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.907	-0.947	17.068	-0.453	-0.453	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.139	-0.087	18.129	0.009	0.009	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.042	-0.033	13.423	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.796	0.915	6.578	2.881	2.881	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.056	-0.014	9.015	-0.067	-0.067	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.846	-0.945	9.275	-0.427	-0.427	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.055	-0.018	10.325	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.039	-0.029	12.578	0.015	0.015	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.003	0.016	14.253	0.012	0.012	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.002	-0.007	15.004	0.021	0.021	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.060	-0.058	18.091	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	196	PRO	0	-0.025	-0.009	20.395	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.016	0.018	23.026	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.013	0.004	26.195	0.007	0.007	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.017	-0.007	22.247	0.007	0.007	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.047	0.019	25.543	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.069	0.028	25.036	0.019	0.019	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.014	0.008	23.761	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	203	GLN	0	0.014	-0.025	23.629	0.014	0.014	0.000	0.000	0.000	0.000
204	A	204	MET	0	-0.027	0.010	17.452	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.030	0.007	18.420	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.775	-0.878	23.811	0.213	0.213	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.845	0.915	23.256	-0.305	-0.305	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.784	-0.877	23.830	0.252	0.252	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.014	0.006	27.362	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.842	0.943	30.137	-0.145	-0.145	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.924	0.947	30.075	-0.144	-0.144	0.000	0.000	0.000	0.000
212	A	212	HIS	0	0.017	0.008	25.999	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.011	0.038	26.887	0.013	0.013	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.017	0.011	25.309	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.039	-0.001	27.968	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.036	-0.004	28.438	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	217	CYS	0	0.001	-0.007	27.557	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.816	-0.890	30.562	0.106	0.106	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.006	0.013	33.323	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.008	0.010	32.324	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.021	-0.037	34.396	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.042	-0.016	36.154	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.024	-0.004	37.561	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	MET	0	-0.079	-0.029	36.245	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	HIS	1	0.741	0.844	38.182	-0.099	-0.099	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.015	0.021	42.679	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	SER	0	0.033	-0.011	45.046	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	PRO	0	-0.038	-0.029	48.469	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.972	-0.984	50.162	0.044	0.044	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.844	-0.893	47.287	0.053	0.053	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.821	0.895	47.883	-0.038	-0.038	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.011	0.004	43.036	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.002	-0.003	40.907	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.880	-0.927	42.145	0.039	0.039	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.012	-0.008	35.009	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	PHE	0	0.012	-0.004	36.736	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.048	0.028	33.300	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	GLY	0	-0.001	0.008	30.116	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.023	0.004	28.421	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.010	-0.008	22.427	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.721	-0.797	22.837	0.250	0.250	0.000	0.000	0.000	0.000
242	A	242	VAL	0	0.019	-0.001	19.947	0.017	0.017	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.752	0.823	18.394	-0.247	-0.247	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.787	-0.873	17.538	0.313	0.313	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.001	-0.009	17.885	0.015	0.015	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.017	0.019	14.853	0.012	0.012	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.899	0.929	12.467	-0.683	-0.683	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.014	-0.008	13.171	0.054	0.054	0.000	0.000	0.000	0.000
249	A	249	HIS	0	0.006	0.001	12.127	-0.076	-0.076	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.003	0.005	8.509	0.019	0.019	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.008	0.002	8.824	0.119	0.119	0.000	0.000	0.000	0.000
252	A	252	ALA	0	-0.012	-0.009	10.989	-0.091	-0.091	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.003	0.007	3.394	-0.919	-0.287	0.396	-0.226	-0.802	0.001
254	A	254	GLN	0	-0.074	-0.049	6.280	-0.623	-0.623	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.810	0.916	7.550	-0.412	-0.412	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.989	0.993	9.431	0.591	0.591	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.831	-0.919	11.255	-0.055	-0.055	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.020	-0.024	11.201	-0.029	-0.029	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.019	0.014	9.832	0.003	0.003	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.033	0.026	13.271	0.035	0.035	0.000	0.000	0.000	0.000
261	A	261	GLN	0	-0.079	-0.022	15.817	0.067	0.067	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.846	0.887	17.159	0.058	0.058	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.023	-0.020	15.334	0.012	0.012	0.000	0.000	0.000	0.000
264	A	264	ILE	0	0.026	0.024	19.605	0.024	0.024	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.013	0.000	18.737	0.005	0.005	0.000	0.000	0.000	0.000
266	A	266	SER	0	0.050	0.009	21.772	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.867	-0.907	25.415	0.113	0.113	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.037	0.019	27.424	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.764	0.845	31.048	-0.039	-0.039	0.000	0.000	0.000	0.000
270	A	270	PHE	0	-0.033	-0.021	32.170	0.006	0.006	0.000	0.000	0.000	0.000
271	A	271	THR	0	0.008	-0.026	35.553	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	272	MET	0	0.017	0.006	35.585	0.006	0.006	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.013	0.010	39.166	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.714	-0.814	37.254	0.071	0.071	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.000	-0.001	34.869	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.037	0.015	37.394	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.777	-0.864	40.590	0.068	0.068	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.021	-0.005	34.750	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.028	-0.020	36.678	0.003	0.003	0.000	0.000	0.000	0.000
280	A	280	ASN	0	-0.036	-0.030	39.628	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.909	-0.933	40.522	0.086	0.086	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.777	-0.858	37.320	0.111	0.111	0.000	0.000	0.000	0.000
283	A	283	PHE	0	-0.018	-0.005	35.036	0.005	0.005	0.000	0.000	0.000	0.000
284	A	284	PRO	0	-0.006	-0.010	41.191	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	285	VAL	0	-0.014	0.002	41.121	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	286	LEU	0	0.005	0.011	39.345	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.875	0.929	43.969	-0.085	-0.085	0.000	0.000	0.000	0.000
288	A	288	GLY	0	-0.021	-0.004	46.263	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	ASN	0	-0.079	-0.049	46.464	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	290	ILE	0	0.010	0.025	42.129	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	PRO	0	-0.025	0.001	44.779	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.036	0.016	45.636	0.003	0.003	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.010	0.009	46.710	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.886	0.931	46.988	-0.041	-0.041	0.000	0.000	0.000	0.000
295	A	295	PRO	0	0.052	0.032	45.193	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.019	0.000	44.078	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.085	-0.056	45.031	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.045	0.025	41.243	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.020	-0.018	37.626	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.110	-0.077	35.315	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	HIS	0	0.004	0.015	37.785	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	302	ASN	0	-0.078	-0.036	41.067	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	303	THR	0	0.018	-0.001	39.445	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.022	-0.019	40.248	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.019	0.019	39.115	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	ALA	0	-0.019	0.008	36.408	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	THR	0	-0.008	-0.004	33.594	0.008	0.008	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.007	-0.002	27.627	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.802	-0.885	30.037	0.024	0.024	0.000	0.000	0.000	0.000
310	A	310	ASN	0	-0.007	-0.015	24.454	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.831	0.884	24.802	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.894	0.957	21.249	0.079	0.079	0.000	0.000	0.000	0.000
313	A	313	SER	0	0.046	-0.029	20.455	0.002	0.002	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.743	0.875	20.134	-0.075	-0.075	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.920	0.963	21.129	0.016	0.016	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.039	-0.013	17.271	0.003	0.003	0.000	0.000	0.000	0.000
317	A	317	LEU	0	0.022	0.013	15.322	0.021	0.021	0.000	0.000	0.000	0.000
318	A	318	GLY	0	-0.024	-0.012	16.521	0.041	0.041	0.000	0.000	0.000	0.000
319	A	319	PHE	0	-0.030	-0.018	16.056	0.019	0.019	0.000	0.000	0.000	0.000
320	A	320	LYS	1	0.914	0.952	20.036	-0.149	-0.149	0.000	0.000	0.000	0.000
321	A	321	PHE	0	0.002	-0.002	19.733	0.021	0.021	0.000	0.000	0.000	0.000
322	A	322	ARG	1	0.899	0.946	21.317	-0.291	-0.291	0.000	0.000	0.000	0.000
323	A	323	ASN	0	-0.043	-0.045	26.341	-0.019	-0.019	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.019	0.002	29.799	0.009	0.009	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.847	0.899	31.683	-0.101	-0.101	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.805	-0.889	27.850	0.181	0.181	0.000	0.000	0.000	0.000
327	A	327	THR	0	-0.019	-0.028	26.292	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	ILE	0	0.023	0.027	28.544	0.005	0.005	0.000	0.000	0.000	0.000
329	A	329	ASH	0	-0.029	-0.053	31.958	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	ASP	-1	-0.795	-0.869	26.758	0.224	0.224	0.000	0.000	0.000	0.000
331	A	331	THR	0	-0.062	-0.050	29.345	0.005	0.005	0.000	0.000	0.000	0.000
332	A	332	ALA	0	0.047	0.013	30.291	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	333	SER	0	-0.023	-0.027	31.750	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	GLN	0	-0.034	-0.028	25.592	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	335	ILE	0	0.017	0.008	31.015	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	LEU	0	0.023	0.010	33.721	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.842	0.910	29.870	-0.206	-0.206	0.000	0.000	0.000	0.000
338	A	338	PHE	0	-0.026	-0.009	31.532	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.901	-0.939	34.403	0.105	0.105	0.000	0.000	0.000	0.000
340	A	340	GLY	0	-0.002	0.014	37.498	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	341	ARG	1	0.835	0.916	38.833	-0.108	-0.108	0.000	0.000	0.000	0.000
342	A	342	ILE	0	0.000	0.002	36.392	-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:MET)