FMO DATABASE

FMODB ID: V5MK1

Calculation Name: 4JWV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JWV

Chain ID: A

ChEMBL ID:

UniProt ID: Q2G8B7

Base Structure: X-ray

Registration Date: 2023-09-20

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	259
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3121537.379919
FMO2-HF: Nuclear repulsion	3023294.037708
FMO2-HF: Total energy	-98243.34221
FMO2-MP2: Total energy	-98526.23632

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:PHE)

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

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.
-5.489	-2.132	1.895	-1.652	-3.599	-0.01

Interaction energy analysis for fragmet #1(A:-1:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : -0.008

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	1	SER	0	0.037	0.004	3.864	-1.798	-0.207	-0.012	-0.674	-0.905	0.000
4	A	2	MET	0	-0.089	-0.036	2.889	-2.757	-1.125	1.908	-0.969	-2.570	-0.010
5	A	3	ALA	0	0.023	0.010	4.788	0.333	0.467	-0.001	-0.009	-0.124	0.000
6	A	4	ASP	-1	-0.823	-0.890	8.071	-0.513	-0.513	0.000	0.000	0.000	0.000
7	A	5	ILE	0	-0.055	-0.031	10.054	0.214	0.214	0.000	0.000	0.000	0.000
8	A	6	ASP	-1	-0.907	-0.943	11.158	-0.671	-0.671	0.000	0.000	0.000	0.000
9	A	7	PHE	0	0.005	-0.007	13.749	0.088	0.088	0.000	0.000	0.000	0.000
10	A	8	ARG	1	0.859	0.916	15.106	0.289	0.289	0.000	0.000	0.000	0.000
11	A	9	ILE	0	0.003	0.002	17.826	0.041	0.041	0.000	0.000	0.000	0.000
12	A	10	GLU	-1	-0.810	-0.874	20.831	-0.250	-0.250	0.000	0.000	0.000	0.000
13	A	11	GLY	0	0.011	0.001	23.913	0.020	0.020	0.000	0.000	0.000	0.000
14	A	12	HIS	1	0.804	0.895	26.552	0.176	0.176	0.000	0.000	0.000	0.000
15	A	13	VAL	0	0.025	0.024	24.847	0.012	0.012	0.000	0.000	0.000	0.000
16	A	14	ALA	0	0.009	0.006	20.901	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	15	HIS	0	-0.032	-0.021	20.078	0.018	0.018	0.000	0.000	0.000	0.000
18	A	16	VAL	0	0.006	-0.006	16.577	-0.045	-0.045	0.000	0.000	0.000	0.000
19	A	17	ARG	1	0.779	0.869	16.532	0.344	0.344	0.000	0.000	0.000	0.000
20	A	18	LEU	0	0.003	0.000	15.299	-0.076	-0.076	0.000	0.000	0.000	0.000
21	A	19	ASN	0	-0.039	-0.033	12.109	0.152	0.152	0.000	0.000	0.000	0.000
22	A	20	ARG	1	0.848	0.898	11.231	0.049	0.049	0.000	0.000	0.000	0.000
23	A	21	PRO	0	0.059	0.041	14.421	0.075	0.075	0.000	0.000	0.000	0.000
24	A	22	GLN	0	0.009	-0.010	11.988	0.042	0.042	0.000	0.000	0.000	0.000
25	A	23	GLY	0	0.002	0.004	16.137	0.046	0.046	0.000	0.000	0.000	0.000
26	A	24	LEU	0	-0.067	-0.043	17.045	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	25	ASN	0	0.004	-0.011	16.506	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	26	ALA	0	0.008	0.018	16.758	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	27	ILE	0	0.012	-0.009	14.307	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	28	THR	0	0.024	-0.018	8.944	0.022	0.022	0.000	0.000	0.000	0.000
31	A	29	GLN	0	-0.032	-0.035	9.668	-0.054	-0.054	0.000	0.000	0.000	0.000
32	A	30	GLU	-1	-0.800	-0.897	4.970	-0.085	-0.085	0.000	0.000	0.000	0.000
33	A	31	MET	0	-0.062	0.001	7.963	-0.084	-0.084	0.000	0.000	0.000	0.000
34	A	32	ASP	-1	-0.722	-0.866	10.866	-0.211	-0.211	0.000	0.000	0.000	0.000
35	A	33	ASP	-1	-0.826	-0.882	9.434	-0.271	-0.271	0.000	0.000	0.000	0.000
36	A	34	LEU	0	0.026	0.015	7.037	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	35	LEU	0	-0.033	-0.007	11.008	0.045	0.045	0.000	0.000	0.000	0.000
38	A	36	LEU	0	0.006	0.008	14.421	0.044	0.044	0.000	0.000	0.000	0.000
39	A	37	ASP	-1	-0.920	-0.941	11.247	-0.559	-0.559	0.000	0.000	0.000	0.000
40	A	38	ALA	0	-0.021	-0.003	14.583	0.039	0.039	0.000	0.000	0.000	0.000
41	A	39	TRP	0	-0.023	-0.050	16.298	0.033	0.033	0.000	0.000	0.000	0.000
42	A	40	THR	0	-0.049	-0.030	17.636	0.047	0.047	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.824	-0.906	17.304	-0.310	-0.310	0.000	0.000	0.000	0.000
44	A	42	VAL	0	-0.022	-0.012	19.358	0.033	0.033	0.000	0.000	0.000	0.000
45	A	43	ASN	0	-0.009	-0.006	21.968	0.034	0.034	0.000	0.000	0.000	0.000
46	A	44	ALA	0	-0.030	0.001	21.572	0.024	0.024	0.000	0.000	0.000	0.000
47	A	45	ASN	0	0.005	-0.006	20.954	0.044	0.044	0.000	0.000	0.000	0.000
48	A	46	SER	0	-0.003	-0.028	23.786	0.009	0.009	0.000	0.000	0.000	0.000
49	A	47	ASP	-1	-0.848	-0.901	25.764	-0.162	-0.162	0.000	0.000	0.000	0.000
50	A	48	ILE	0	0.037	0.051	20.798	0.001	0.001	0.000	0.000	0.000	0.000
51	A	49	TRP	0	-0.104	-0.054	25.438	0.015	0.015	0.000	0.000	0.000	0.000
52	A	50	ALA	0	0.024	0.016	27.764	0.010	0.010	0.000	0.000	0.000	0.000
53	A	51	VAL	0	0.000	-0.001	22.309	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	52	VAL	0	0.002	0.002	23.465	0.022	0.022	0.000	0.000	0.000	0.000
55	A	53	LEU	0	0.006	0.018	19.932	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	54	SER	0	-0.008	-0.012	20.741	0.023	0.023	0.000	0.000	0.000	0.000
57	A	55	ALA	0	0.010	0.009	19.048	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.766	-0.837	17.627	-0.246	-0.246	0.000	0.000	0.000	0.000
59	A	57	GLY	0	-0.022	-0.018	19.597	0.020	0.020	0.000	0.000	0.000	0.000
60	A	58	GLU	-1	-0.921	-0.967	22.143	-0.098	-0.098	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.818	0.902	20.745	0.086	0.086	0.000	0.000	0.000	0.000
62	A	60	ALA	0	0.007	-0.009	22.508	0.015	0.015	0.000	0.000	0.000	0.000
63	A	61	PHE	0	0.011	0.045	22.206	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	62	CYS	0	-0.025	-0.008	18.868	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	63	ILE	0	-0.015	-0.013	20.505	0.015	0.015	0.000	0.000	0.000	0.000
66	A	64	GLY	0	0.007	0.002	20.837	0.017	0.017	0.000	0.000	0.000	0.000
67	A	65	ALA	0	0.029	0.010	17.481	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	66	ASP	-1	-0.816	-0.882	13.982	0.042	0.042	0.000	0.000	0.000	0.000
69	A	67	VAL	0	-0.043	-0.032	16.483	0.007	0.007	0.000	0.000	0.000	0.000
70	A	68	SER	0	0.027	0.017	17.250	0.020	0.020	0.000	0.000	0.000	0.000
71	A	69	GLY	0	0.037	0.033	15.525	0.017	0.017	0.000	0.000	0.000	0.000
72	A	70	GLY	0	-0.011	-0.018	16.547	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	71	ALA	0	-0.033	-0.032	15.346	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	72	GLU	-1	-0.819	-0.895	14.589	0.100	0.100	0.000	0.000	0.000	0.000
75	A	73	ARG	1	0.800	0.900	11.174	0.185	0.185	0.000	0.000	0.000	0.000
76	A	74	LYS	1	0.802	0.893	14.876	-0.170	-0.170	0.000	0.000	0.000	0.000
77	A	75	THR	0	0.005	-0.004	15.690	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	76	ARG	1	0.828	0.872	17.609	0.029	0.029	0.000	0.000	0.000	0.000
79	A	77	MET	0	0.015	0.025	13.711	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	78	ALA	0	-0.046	-0.008	17.920	0.017	0.017	0.000	0.000	0.000	0.000
81	A	79	LEU	0	0.018	0.024	17.674	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	80	GLY	0	0.027	0.019	17.497	0.008	0.008	0.000	0.000	0.000	0.000
83	A	81	GLY	0	0.053	0.017	16.077	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	82	GLY	0	0.022	-0.019	16.865	0.003	0.003	0.000	0.000	0.000	0.000
85	A	83	LEU	0	-0.040	-0.004	20.234	0.024	0.024	0.000	0.000	0.000	0.000
86	A	84	THR	0	0.036	-0.026	21.831	0.021	0.021	0.000	0.000	0.000	0.000
87	A	85	GLY	0	-0.030	-0.014	23.448	0.012	0.012	0.000	0.000	0.000	0.000
88	A	86	ILE	0	-0.029	-0.009	23.645	0.014	0.014	0.000	0.000	0.000	0.000
89	A	87	GLY	0	0.031	0.015	21.543	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	88	GLY	0	-0.036	-0.028	21.533	0.009	0.009	0.000	0.000	0.000	0.000
91	A	89	PRO	0	-0.035	-0.021	21.537	0.000	0.000	0.000	0.000	0.000	0.000
92	A	90	LEU	0	0.027	0.019	22.787	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	91	VAL	0	-0.043	-0.002	20.196	0.005	0.005	0.000	0.000	0.000	0.000
94	A	92	THR	0	0.012	0.002	23.363	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	93	CYS	0	0.000	0.016	23.583	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	94	LYS	1	0.881	0.928	25.188	0.174	0.174	0.000	0.000	0.000	0.000
97	A	95	LYS	1	0.774	0.889	25.642	0.211	0.211	0.000	0.000	0.000	0.000
98	A	96	PRO	0	-0.008	0.012	27.903	0.000	0.000	0.000	0.000	0.000	0.000
99	A	97	MET	0	-0.020	-0.021	23.105	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	98	VAL	0	-0.017	-0.005	27.080	0.015	0.015	0.000	0.000	0.000	0.000
101	A	99	ALA	0	0.012	0.009	25.610	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	100	ALA	0	-0.016	-0.017	25.202	0.014	0.014	0.000	0.000	0.000	0.000
103	A	101	VAL	0	-0.003	-0.005	25.137	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	102	GLN	0	0.020	-0.015	22.727	0.016	0.016	0.000	0.000	0.000	0.000
105	A	103	GLY	0	0.018	0.015	26.611	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	104	PHE	0	-0.081	-0.049	25.747	0.005	0.005	0.000	0.000	0.000	0.000
107	A	105	CYS	0	0.005	0.022	25.298	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	106	VAL	0	-0.045	-0.022	25.412	0.009	0.009	0.000	0.000	0.000	0.000
109	A	107	GLY	0	0.081	0.037	25.011	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	108	GLY	0	-0.020	-0.025	23.030	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	109	GLY	0	0.028	0.012	22.307	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	110	PHE	0	0.000	-0.010	23.138	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	111	GLU	-1	-0.805	-0.914	25.698	-0.080	-0.080	0.000	0.000	0.000	0.000
114	A	112	LEU	0	0.034	0.008	19.772	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	113	ALA	0	-0.010	-0.004	24.007	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	114	MET	0	-0.070	-0.016	26.174	0.001	0.001	0.000	0.000	0.000	0.000
117	A	115	CYS	0	-0.082	-0.016	25.226	0.008	0.008	0.000	0.000	0.000	0.000
118	A	116	ALA	0	-0.030	0.000	26.737	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	117	ASP	-1	-0.797	-0.883	28.221	-0.125	-0.125	0.000	0.000	0.000	0.000
120	A	118	ILE	0	-0.058	-0.026	30.658	0.009	0.009	0.000	0.000	0.000	0.000
121	A	119	ILE	0	0.026	0.022	29.402	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	120	VAL	0	-0.024	0.000	29.867	0.010	0.010	0.000	0.000	0.000	0.000
123	A	121	ALA	0	0.009	-0.005	29.911	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	122	ALA	0	0.033	0.019	30.185	0.004	0.004	0.000	0.000	0.000	0.000
125	A	123	ASP	-1	-0.830	-0.931	31.981	-0.076	-0.076	0.000	0.000	0.000	0.000
126	A	124	THR	0	-0.024	-0.019	29.932	0.003	0.003	0.000	0.000	0.000	0.000
127	A	125	ALA	0	-0.046	-0.006	30.375	0.003	0.003	0.000	0.000	0.000	0.000
128	A	126	GLN	0	-0.028	-0.021	30.381	0.015	0.015	0.000	0.000	0.000	0.000
129	A	127	PHE	0	0.055	0.025	29.920	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	128	GLY	0	0.046	0.011	30.395	0.007	0.007	0.000	0.000	0.000	0.000
131	A	129	LEU	0	-0.026	-0.005	29.265	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	130	PRO	0	0.035	0.018	27.543	0.005	0.005	0.000	0.000	0.000	0.000
133	A	131	GLU	-1	-0.812	-0.908	26.010	-0.039	-0.039	0.000	0.000	0.000	0.000
134	A	132	THR	0	0.009	-0.011	29.187	0.007	0.007	0.000	0.000	0.000	0.000
135	A	133	LYS	1	0.831	0.909	32.737	0.016	0.016	0.000	0.000	0.000	0.000
136	A	134	VAL	0	-0.057	-0.028	27.489	0.004	0.004	0.000	0.000	0.000	0.000
137	A	135	GLY	0	-0.016	0.006	30.328	0.006	0.006	0.000	0.000	0.000	0.000
138	A	136	ILE	0	-0.049	-0.023	25.405	0.004	0.004	0.000	0.000	0.000	0.000
139	A	137	ILE	0	0.001	-0.015	29.330	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	138	GLY	0	0.021	0.009	27.726	0.007	0.007	0.000	0.000	0.000	0.000
141	A	139	GLU	-1	-0.772	-0.853	24.785	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	140	CYS	0	-0.045	-0.012	28.191	0.002	0.002	0.000	0.000	0.000	0.000
143	A	141	GLY	0	0.037	0.031	29.685	0.001	0.001	0.000	0.000	0.000	0.000
144	A	142	VAL	0	0.006	-0.004	26.168	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	143	VAL	0	0.033	0.002	29.100	0.001	0.001	0.000	0.000	0.000	0.000
146	A	144	HIS	0	-0.007	-0.005	31.493	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	145	ARG	1	0.846	0.917	26.955	0.104	0.104	0.000	0.000	0.000	0.000
148	A	146	ALA	0	0.093	0.047	32.561	0.001	0.001	0.000	0.000	0.000	0.000
149	A	147	MET	0	-0.057	-0.040	34.313	0.002	0.002	0.000	0.000	0.000	0.000
150	A	148	ARG	1	0.772	0.875	35.358	0.056	0.056	0.000	0.000	0.000	0.000
151	A	149	GLN	0	-0.009	-0.002	31.609	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	150	LEU	0	0.010	0.022	35.831	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	151	PRO	0	0.014	0.009	38.828	0.002	0.002	0.000	0.000	0.000	0.000
154	A	152	TYR	0	0.033	0.011	41.644	0.001	0.001	0.000	0.000	0.000	0.000
155	A	153	HIS	0	0.039	0.004	41.801	0.000	0.000	0.000	0.000	0.000	0.000
156	A	154	ILE	0	0.034	0.030	39.084	0.002	0.002	0.000	0.000	0.000	0.000
157	A	155	ALA	0	0.007	0.014	37.477	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	156	LEU	0	0.017	-0.010	37.384	0.001	0.001	0.000	0.000	0.000	0.000
159	A	157	GLN	0	-0.004	0.014	39.181	0.003	0.003	0.000	0.000	0.000	0.000
160	A	158	LEU	0	0.005	0.018	33.426	0.002	0.002	0.000	0.000	0.000	0.000
161	A	159	ILE	0	-0.013	-0.004	34.295	0.002	0.002	0.000	0.000	0.000	0.000
162	A	160	LEU	0	-0.039	-0.016	35.394	0.004	0.004	0.000	0.000	0.000	0.000
163	A	161	THR	0	-0.040	-0.028	37.339	0.003	0.003	0.000	0.000	0.000	0.000
164	A	162	GLY	0	0.002	0.014	33.413	0.003	0.003	0.000	0.000	0.000	0.000
165	A	163	GLU	-1	-0.919	-0.946	32.968	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	164	ARG	1	0.837	0.900	30.558	0.037	0.037	0.000	0.000	0.000	0.000
167	A	165	ILE	0	0.035	0.042	34.640	0.003	0.003	0.000	0.000	0.000	0.000
168	A	166	LYS	1	0.973	0.974	34.790	0.038	0.038	0.000	0.000	0.000	0.000
169	A	167	ALA	0	0.061	0.036	34.354	0.000	0.000	0.000	0.000	0.000	0.000
170	A	168	ASP	-1	-0.905	-0.954	35.860	-0.053	-0.053	0.000	0.000	0.000	0.000
171	A	169	GLU	-1	-0.829	-0.909	39.195	-0.041	-0.041	0.000	0.000	0.000	0.000
172	A	170	ALA	0	0.009	-0.003	35.494	0.001	0.001	0.000	0.000	0.000	0.000
173	A	171	ARG	1	0.879	0.944	37.537	0.070	0.070	0.000	0.000	0.000	0.000
174	A	172	HIS	0	-0.077	-0.033	39.257	0.002	0.002	0.000	0.000	0.000	0.000
175	A	173	TYR	0	-0.089	-0.078	39.715	0.002	0.002	0.000	0.000	0.000	0.000
176	A	174	GLY	0	-0.026	-0.007	39.928	0.000	0.000	0.000	0.000	0.000	0.000
177	A	175	LEU	0	-0.019	0.006	33.144	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	176	VAL	0	0.016	0.013	32.890	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	177	ASN	0	0.011	-0.004	34.679	0.002	0.002	0.000	0.000	0.000	0.000
180	A	178	GLU	-1	-0.872	-0.923	35.235	-0.096	-0.096	0.000	0.000	0.000	0.000
181	A	179	VAL	0	-0.005	-0.008	34.963	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	180	VAL	0	-0.031	0.012	32.953	0.004	0.004	0.000	0.000	0.000	0.000
183	A	181	PRO	0	0.067	0.026	34.488	0.000	0.000	0.000	0.000	0.000	0.000
184	A	182	PHE	0	0.027	0.004	25.349	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	183	ALA	0	-0.018	-0.014	29.870	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	184	GLU	-1	-0.815	-0.894	31.429	-0.096	-0.096	0.000	0.000	0.000	0.000
187	A	185	LEU	0	-0.018	-0.011	27.148	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	186	GLU	-1	-0.830	-0.903	23.744	-0.224	-0.224	0.000	0.000	0.000	0.000
189	A	187	GLU	-1	-0.879	-0.925	27.746	-0.117	-0.117	0.000	0.000	0.000	0.000
190	A	188	ALA	0	0.036	0.018	30.826	0.001	0.001	0.000	0.000	0.000	0.000
191	A	189	ALA	0	-0.006	-0.008	27.515	0.003	0.003	0.000	0.000	0.000	0.000
192	A	190	LEU	0	0.054	0.022	26.897	0.000	0.000	0.000	0.000	0.000	0.000
193	A	191	ARG	1	0.719	0.833	30.014	0.107	0.107	0.000	0.000	0.000	0.000
194	A	192	TRP	0	-0.037	-0.050	31.657	0.009	0.009	0.000	0.000	0.000	0.000
195	A	193	ALA	0	0.039	0.018	28.729	0.003	0.003	0.000	0.000	0.000	0.000
196	A	194	SER	0	-0.043	-0.032	30.715	0.001	0.001	0.000	0.000	0.000	0.000
197	A	195	LYS	1	0.850	0.935	33.649	0.105	0.105	0.000	0.000	0.000	0.000
198	A	196	LEU	0	-0.023	-0.008	30.854	0.005	0.005	0.000	0.000	0.000	0.000
199	A	197	ASN	0	0.009	-0.008	29.503	0.005	0.005	0.000	0.000	0.000	0.000
200	A	198	ALA	0	-0.032	0.001	34.005	0.003	0.003	0.000	0.000	0.000	0.000
201	A	199	ALA	0	-0.011	0.012	37.385	0.007	0.007	0.000	0.000	0.000	0.000
202	A	200	SER	0	0.014	-0.006	37.025	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	201	PRO	0	0.074	0.039	32.650	0.001	0.001	0.000	0.000	0.000	0.000
204	A	202	LEU	0	-0.015	-0.005	33.147	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	203	ALA	0	0.016	0.012	35.522	0.002	0.002	0.000	0.000	0.000	0.000
206	A	204	VAL	0	0.003	0.004	33.673	0.003	0.003	0.000	0.000	0.000	0.000
207	A	205	GLN	0	-0.008	-0.022	30.338	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	206	ALA	0	0.001	0.000	33.606	0.002	0.002	0.000	0.000	0.000	0.000
209	A	207	ALA	0	-0.012	-0.008	36.754	0.004	0.004	0.000	0.000	0.000	0.000
210	A	208	LYS	1	0.800	0.891	28.510	0.148	0.148	0.000	0.000	0.000	0.000
211	A	209	ALA	0	-0.008	-0.011	33.883	0.003	0.003	0.000	0.000	0.000	0.000
212	A	210	ALA	0	-0.010	-0.009	35.026	0.004	0.004	0.000	0.000	0.000	0.000
213	A	211	ALA	0	-0.020	-0.006	37.602	0.004	0.004	0.000	0.000	0.000	0.000
214	A	212	LEU	0	0.010	-0.007	31.953	0.004	0.004	0.000	0.000	0.000	0.000
215	A	213	GLY	0	-0.006	0.011	35.906	0.003	0.003	0.000	0.000	0.000	0.000
216	A	214	ARG	1	0.802	0.880	37.031	0.065	0.065	0.000	0.000	0.000	0.000
217	A	215	LEU	0	0.020	0.026	36.470	0.004	0.004	0.000	0.000	0.000	0.000
218	A	216	GLY	0	-0.032	-0.004	39.540	0.002	0.002	0.000	0.000	0.000	0.000
219	A	217	HIS	0	-0.021	-0.014	39.004	0.002	0.002	0.000	0.000	0.000	0.000
220	A	218	PRO	0	0.022	0.011	43.558	0.000	0.000	0.000	0.000	0.000	0.000
221	A	219	LEU	0	0.058	0.037	46.855	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	220	GLU	-1	-0.865	-0.947	48.320	-0.040	-0.040	0.000	0.000	0.000	0.000
223	A	221	VAL	0	0.000	-0.011	44.889	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	222	ALA	0	-0.004	0.003	44.505	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	223	LEU	0	-0.033	-0.019	45.469	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	224	MET	0	-0.056	-0.012	48.042	0.000	0.000	0.000	0.000	0.000	0.000
227	A	225	THR	0	-0.071	-0.027	41.925	0.000	0.000	0.000	0.000	0.000	0.000
228	A	226	ARG	1	0.837	0.911	42.986	0.056	0.056	0.000	0.000	0.000	0.000
229	A	227	PHE	0	0.046	0.011	38.871	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	228	GLU	-1	-0.847	-0.932	37.481	-0.072	-0.072	0.000	0.000	0.000	0.000
231	A	229	PRO	0	-0.009	-0.005	35.070	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	230	ILE	0	0.003	-0.001	37.453	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	231	GLU	-1	-0.841	-0.898	40.961	-0.061	-0.061	0.000	0.000	0.000	0.000
234	A	232	GLU	-1	-0.919	-0.959	36.275	-0.092	-0.092	0.000	0.000	0.000	0.000
235	A	233	TYR	0	-0.041	-0.031	38.758	0.000	0.000	0.000	0.000	0.000	0.000
236	A	234	ALA	0	0.004	0.009	40.239	0.000	0.000	0.000	0.000	0.000	0.000
237	A	235	ALA	0	0.024	0.015	40.991	0.003	0.003	0.000	0.000	0.000	0.000
238	A	236	THR	0	-0.064	-0.034	37.455	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	237	GLU	-1	-0.796	-0.886	39.095	-0.075	-0.075	0.000	0.000	0.000	0.000
240	A	238	ASP	-1	-0.717	-0.850	36.874	-0.108	-0.108	0.000	0.000	0.000	0.000
241	A	239	LYS	1	0.828	0.943	39.968	0.068	0.068	0.000	0.000	0.000	0.000
242	A	240	LYS	1	0.832	0.890	43.000	0.080	0.080	0.000	0.000	0.000	0.000
243	A	241	GLU	-1	-0.762	-0.866	41.686	-0.077	-0.077	0.000	0.000	0.000	0.000
244	A	242	GLY	0	0.017	0.011	44.247	0.001	0.001	0.000	0.000	0.000	0.000
245	A	243	GLU	-1	-0.839	-0.906	45.475	-0.061	-0.061	0.000	0.000	0.000	0.000
246	A	244	ARG	1	0.789	0.892	43.129	0.079	0.079	0.000	0.000	0.000	0.000
247	A	245	ALA	0	0.018	0.020	46.160	0.002	0.002	0.000	0.000	0.000	0.000
248	A	246	ALA	0	0.027	0.022	48.274	0.002	0.002	0.000	0.000	0.000	0.000
249	A	247	GLY	0	-0.028	-0.019	50.758	0.003	0.003	0.000	0.000	0.000	0.000
250	A	248	GLU	-1	-0.851	-0.920	49.374	-0.063	-0.063	0.000	0.000	0.000	0.000
251	A	249	ARG	1	0.805	0.918	52.453	0.051	0.051	0.000	0.000	0.000	0.000
252	A	250	ARG	1	0.760	0.850	44.967	0.073	0.073	0.000	0.000	0.000	0.000
253	A	251	LYS	1	0.930	0.954	39.666	0.095	0.095	0.000	0.000	0.000	0.000
254	A	252	PRO	0	0.021	0.022	42.488	0.000	0.000	0.000	0.000	0.000	0.000
255	A	253	VAL	0	-0.069	-0.048	38.829	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	254	TRP	0	-0.047	-0.030	36.538	0.002	0.002	0.000	0.000	0.000	0.000
257	A	255	THR	0	-0.036	-0.049	34.917	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	256	GLY	0	0.017	0.002	32.566	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	257	LYS	1	0.840	0.919	29.187	0.157	0.157	0.000	0.000	0.000	0.000

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