FMO DATABASE

FMODB ID: MVYJZ

Calculation Name: 5JVV-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JVV

Chain ID: B

ChEMBL ID:

UniProt ID: A0A1S4

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	293
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4269258.312342
FMO2-HF: Nuclear repulsion	4154011.24051
FMO2-HF: Total energy	-115247.071831
FMO2-MP2: Total energy	-115579.480111

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(B:3:SER)

Summations of interaction energy for fragment #1(B:3:SER)

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.
-1.139	1.76	-0.026	-1.464	-1.409	0.003

Interaction energy analysis for fragmet #1(B:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / 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	B	5	THR	0	-0.012	-0.007	3.776	0.283	2.860	-0.027	-1.385	-1.165	0.003
4	B	6	LEU	0	-0.012	-0.003	6.655	-0.319	-0.319	0.000	0.000	0.000	0.000
5	B	7	LYS	1	0.864	0.939	9.439	0.479	0.479	0.000	0.000	0.000	0.000
6	B	8	ASP	-1	-0.847	-0.917	12.384	-0.218	-0.218	0.000	0.000	0.000	0.000
7	B	9	SER	0	-0.024	-0.031	14.227	-0.025	-0.025	0.000	0.000	0.000	0.000
8	B	10	LEU	0	0.006	0.015	15.992	0.027	0.027	0.000	0.000	0.000	0.000
9	B	11	SER	0	0.034	0.002	19.370	0.004	0.004	0.000	0.000	0.000	0.000
10	B	12	GLY	0	0.066	0.025	21.955	0.004	0.004	0.000	0.000	0.000	0.000
11	B	13	LYS	1	0.952	0.947	25.732	0.024	0.024	0.000	0.000	0.000	0.000
12	B	14	ASP	-1	-0.838	-0.905	22.748	-0.055	-0.055	0.000	0.000	0.000	0.000
13	B	15	PHE	0	-0.047	-0.015	21.336	-0.014	-0.014	0.000	0.000	0.000	0.000
14	B	16	LEU	0	-0.020	-0.018	23.627	-0.010	-0.010	0.000	0.000	0.000	0.000
15	B	17	ASP	-1	-0.907	-0.948	26.350	-0.075	-0.075	0.000	0.000	0.000	0.000
16	B	18	ALA	0	-0.038	0.004	22.323	-0.004	-0.004	0.000	0.000	0.000	0.000
17	B	19	PHE	0	-0.023	-0.016	21.844	-0.025	-0.025	0.000	0.000	0.000	0.000
18	B	20	SER	0	-0.059	-0.016	26.505	0.014	0.014	0.000	0.000	0.000	0.000
19	B	21	PHE	0	-0.003	-0.026	29.765	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	22	PHE	0	-0.001	0.010	32.035	0.004	0.004	0.000	0.000	0.000	0.000
21	B	23	ALA	0	-0.004	-0.021	33.699	0.004	0.004	0.000	0.000	0.000	0.000
22	B	24	ASP	-1	-0.931	-0.941	37.081	-0.083	-0.083	0.000	0.000	0.000	0.000
23	B	25	ARG	1	0.908	0.924	38.616	0.069	0.069	0.000	0.000	0.000	0.000
24	B	26	ASP	-1	-0.715	-0.849	35.787	-0.098	-0.098	0.000	0.000	0.000	0.000
25	B	27	PRO	0	-0.035	-0.006	33.952	0.003	0.003	0.000	0.000	0.000	0.000
26	B	28	THR	0	0.012	0.009	33.677	-0.001	-0.001	0.000	0.000	0.000	0.000
27	B	29	ASN	0	-0.119	-0.067	36.749	0.006	0.006	0.000	0.000	0.000	0.000
28	B	30	GLY	0	0.020	0.004	38.891	0.005	0.005	0.000	0.000	0.000	0.000
29	B	31	PHE	0	-0.052	-0.017	40.007	0.002	0.002	0.000	0.000	0.000	0.000
30	B	32	VAL	0	-0.036	-0.019	37.095	0.003	0.003	0.000	0.000	0.000	0.000
31	B	33	HIS	0	-0.018	-0.011	40.483	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	34	TYR	0	0.028	0.014	33.606	0.001	0.001	0.000	0.000	0.000	0.000
33	B	35	VAL	0	-0.025	-0.007	37.595	0.002	0.002	0.000	0.000	0.000	0.000
34	B	36	SER	0	-0.004	-0.023	36.521	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	37	ARG	1	0.856	0.902	30.183	0.073	0.073	0.000	0.000	0.000	0.000
36	B	38	GLU	-1	-0.860	-0.926	35.423	-0.058	-0.058	0.000	0.000	0.000	0.000
37	B	39	VAL	0	-0.029	-0.008	38.505	0.005	0.005	0.000	0.000	0.000	0.000
38	B	40	ALA	0	0.027	0.010	35.855	0.003	0.003	0.000	0.000	0.000	0.000
39	B	41	GLU	-1	-0.908	-0.949	33.880	-0.051	-0.051	0.000	0.000	0.000	0.000
40	B	42	GLY	0	-0.064	-0.020	37.578	0.004	0.004	0.000	0.000	0.000	0.000
41	B	43	GLU	-1	-0.916	-0.959	40.684	-0.041	-0.041	0.000	0.000	0.000	0.000
42	B	44	GLY	0	-0.044	-0.014	38.657	0.001	0.001	0.000	0.000	0.000	0.000
43	B	45	LEU	0	-0.012	-0.002	36.279	0.000	0.000	0.000	0.000	0.000	0.000
44	B	46	VAL	0	0.006	0.017	31.609	-0.005	-0.005	0.000	0.000	0.000	0.000
45	B	47	LYS	1	0.929	0.970	32.449	0.038	0.038	0.000	0.000	0.000	0.000
46	B	48	VAL	0	0.001	0.009	28.523	-0.004	-0.004	0.000	0.000	0.000	0.000
47	B	49	THR	0	-0.050	-0.040	29.321	0.008	0.008	0.000	0.000	0.000	0.000
48	B	50	SER	0	-0.018	-0.026	30.625	0.001	0.001	0.000	0.000	0.000	0.000
49	B	51	SER	0	-0.059	-0.027	28.066	0.005	0.005	0.000	0.000	0.000	0.000
50	B	52	GLY	0	0.008	0.003	26.430	0.005	0.005	0.000	0.000	0.000	0.000
51	B	53	SER	0	-0.035	-0.018	25.285	-0.006	-0.006	0.000	0.000	0.000	0.000
52	B	54	VAL	0	0.006	0.000	25.733	0.005	0.005	0.000	0.000	0.000	0.000
53	B	55	TYR	0	-0.042	-0.007	27.607	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	56	LEU	0	0.023	0.000	27.379	0.000	0.000	0.000	0.000	0.000	0.000
55	B	57	GLY	0	0.019	-0.001	31.451	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	58	VAL	0	0.004	0.006	34.713	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.804	-0.882	37.927	-0.036	-0.036	0.000	0.000	0.000	0.000
58	B	60	HIS	0	-0.014	0.003	39.596	0.002	0.002	0.000	0.000	0.000	0.000
59	B	61	THR	0	-0.050	-0.029	42.807	0.003	0.003	0.000	0.000	0.000	0.000
60	B	62	ASN	0	-0.075	-0.052	46.137	0.004	0.004	0.000	0.000	0.000	0.000
61	B	63	THR	0	0.009	0.005	47.611	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	64	LEU	0	-0.024	0.000	45.443	0.000	0.000	0.000	0.000	0.000	0.000
63	B	65	SER	0	0.001	-0.002	50.056	0.001	0.001	0.000	0.000	0.000	0.000
64	B	66	LEU	0	0.035	0.002	50.186	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	67	THR	0	-0.057	-0.031	50.276	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	68	ASP	-1	-0.922	-0.958	47.361	-0.046	-0.046	0.000	0.000	0.000	0.000
67	B	69	ILE	0	-0.060	-0.026	43.448	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	70	GLY	0	0.034	0.009	43.357	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	71	ARG	1	0.726	0.858	41.249	0.046	0.046	0.000	0.000	0.000	0.000
70	B	72	LYS	1	0.876	0.941	40.591	0.043	0.043	0.000	0.000	0.000	0.000
71	B	73	SER	0	-0.004	-0.021	35.154	0.002	0.002	0.000	0.000	0.000	0.000
72	B	74	VAL	0	-0.009	-0.010	31.892	0.001	0.001	0.000	0.000	0.000	0.000
73	B	75	ARG	1	0.944	0.970	30.166	0.129	0.129	0.000	0.000	0.000	0.000
74	B	76	LEU	0	-0.054	-0.012	27.098	0.003	0.003	0.000	0.000	0.000	0.000
75	B	77	GLU	-1	-0.814	-0.913	26.051	-0.158	-0.158	0.000	0.000	0.000	0.000
76	B	78	SER	0	-0.030	-0.014	21.631	0.008	0.008	0.000	0.000	0.000	0.000
77	B	79	THR	0	-0.008	-0.015	23.950	0.000	0.000	0.000	0.000	0.000	0.000
78	B	80	ASP	-1	-0.944	-0.952	19.963	-0.237	-0.237	0.000	0.000	0.000	0.000
79	B	81	LYS	1	0.794	0.878	20.069	0.243	0.243	0.000	0.000	0.000	0.000
80	B	82	ILE	0	-0.043	-0.013	15.057	-0.040	-0.040	0.000	0.000	0.000	0.000
81	B	83	ASP	-1	-0.855	-0.950	14.694	-0.537	-0.537	0.000	0.000	0.000	0.000
82	B	84	HIS	1	0.799	0.904	10.936	0.634	0.634	0.000	0.000	0.000	0.000
83	B	85	GLY	0	-0.017	0.003	8.230	-0.031	-0.031	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.050	-0.025	5.971	0.106	0.106	0.000	0.000	0.000	0.000
85	B	87	VAL	0	0.021	0.011	9.566	0.063	0.063	0.000	0.000	0.000	0.000
86	B	88	ILE	0	-0.009	-0.006	10.343	0.025	0.025	0.000	0.000	0.000	0.000
87	B	89	ALA	0	0.045	0.019	13.813	0.029	0.029	0.000	0.000	0.000	0.000
88	B	90	ASP	-1	-0.812	-0.857	17.498	-0.032	-0.032	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.039	0.007	19.045	0.007	0.007	0.000	0.000	0.000	0.000
90	B	92	LYS	1	0.897	0.956	22.668	0.025	0.025	0.000	0.000	0.000	0.000
91	B	93	HIS	1	0.781	0.878	25.491	0.055	0.055	0.000	0.000	0.000	0.000
92	B	94	MET	0	0.009	0.050	27.032	-0.010	-0.010	0.000	0.000	0.000	0.000
93	B	95	PRO	0	-0.011	0.008	28.911	0.009	0.009	0.000	0.000	0.000	0.000
94	B	96	GLY	0	0.015	-0.006	31.995	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	97	SER	0	-0.036	-0.029	34.304	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	98	ILE	0	-0.005	0.004	35.975	0.005	0.005	0.000	0.000	0.000	0.000
97	B	99	CYS	0	-0.052	-0.005	38.635	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	100	GLY	0	0.041	-0.008	40.529	0.001	0.001	0.000	0.000	0.000	0.000
99	B	101	ALA	0	-0.031	-0.003	35.643	-0.003	-0.003	0.000	0.000	0.000	0.000
100	B	102	TRP	0	0.032	-0.002	31.514	0.005	0.005	0.000	0.000	0.000	0.000
101	B	103	PRO	0	-0.076	-0.012	29.736	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	104	ALA	0	0.081	0.029	27.430	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	105	PHE	0	-0.063	-0.034	18.626	-0.005	-0.005	0.000	0.000	0.000	0.000
104	B	106	TRP	0	0.017	-0.004	22.592	-0.014	-0.014	0.000	0.000	0.000	0.000
105	B	107	THR	0	-0.029	-0.025	18.864	-0.017	-0.017	0.000	0.000	0.000	0.000
106	B	108	VAL	0	0.043	0.037	22.331	0.010	0.010	0.000	0.000	0.000	0.000
107	B	109	GLY	0	0.028	0.016	24.229	-0.017	-0.017	0.000	0.000	0.000	0.000
108	B	110	ASP	-1	-0.902	-0.953	25.477	-0.200	-0.200	0.000	0.000	0.000	0.000
109	B	111	THR	0	-0.094	-0.041	28.596	0.017	0.017	0.000	0.000	0.000	0.000
110	B	112	TRP	0	0.009	0.016	29.008	-0.008	-0.008	0.000	0.000	0.000	0.000
111	B	113	PRO	0	0.044	0.015	30.935	0.008	0.008	0.000	0.000	0.000	0.000
112	B	114	ASP	-1	-0.917	-0.988	30.547	-0.134	-0.134	0.000	0.000	0.000	0.000
113	B	115	ASP	-1	-0.943	-0.982	26.914	-0.195	-0.195	0.000	0.000	0.000	0.000
114	B	116	GLY	0	-0.057	-0.022	26.370	-0.017	-0.017	0.000	0.000	0.000	0.000
115	B	117	GLU	-1	-0.854	-0.893	24.308	-0.168	-0.168	0.000	0.000	0.000	0.000
116	B	118	ILE	0	-0.037	-0.013	18.112	-0.006	-0.006	0.000	0.000	0.000	0.000
117	B	119	ASH	0	-0.011	-0.047	22.146	0.000	0.000	0.000	0.000	0.000	0.000
118	B	120	ILE	0	-0.043	-0.027	17.958	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	121	ILE	0	-0.035	-0.026	21.472	0.014	0.014	0.000	0.000	0.000	0.000
120	B	122	GLU	-1	-0.808	-0.900	24.353	-0.139	-0.139	0.000	0.000	0.000	0.000
121	B	123	GLY	0	-0.003	-0.015	27.833	0.004	0.004	0.000	0.000	0.000	0.000
122	B	124	VAL	0	0.028	0.017	31.214	0.000	0.000	0.000	0.000	0.000	0.000
123	B	125	ASN	0	0.013	-0.001	34.913	0.005	0.005	0.000	0.000	0.000	0.000
124	B	126	THR	0	-0.051	-0.054	36.470	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	127	GLN	0	-0.019	0.013	30.369	0.006	0.006	0.000	0.000	0.000	0.000
126	B	128	SER	0	0.023	0.000	33.025	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	129	GLN	0	-0.091	-0.047	29.144	0.007	0.007	0.000	0.000	0.000	0.000
128	B	130	ASN	0	0.015	0.000	23.257	0.003	0.003	0.000	0.000	0.000	0.000
129	B	131	THR	0	-0.002	0.003	27.108	0.008	0.008	0.000	0.000	0.000	0.000
130	B	132	MET	0	-0.019	0.011	21.311	-0.012	-0.012	0.000	0.000	0.000	0.000
131	B	133	VAL	0	0.033	0.012	24.190	0.010	0.010	0.000	0.000	0.000	0.000
132	B	134	LEU	0	-0.020	-0.008	19.857	-0.023	-0.023	0.000	0.000	0.000	0.000
133	B	135	HIS	0	0.032	0.034	24.284	0.008	0.008	0.000	0.000	0.000	0.000
134	B	136	THR	0	-0.012	-0.022	23.589	-0.014	-0.014	0.000	0.000	0.000	0.000
135	B	137	LYS	1	0.931	0.971	26.321	0.204	0.204	0.000	0.000	0.000	0.000
136	B	138	GLY	0	-0.016	0.004	26.869	0.015	0.015	0.000	0.000	0.000	0.000
137	B	139	ASN	0	-0.034	-0.034	27.974	0.003	0.003	0.000	0.000	0.000	0.000
138	B	140	CYS	0	-0.014	0.026	22.893	-0.010	-0.010	0.000	0.000	0.000	0.000
139	B	141	GLU	-1	-0.905	-0.948	26.271	-0.105	-0.105	0.000	0.000	0.000	0.000
140	B	142	ILE	0	-0.022	-0.011	22.339	-0.010	-0.010	0.000	0.000	0.000	0.000
141	B	143	THR	0	-0.023	-0.034	23.169	0.010	0.010	0.000	0.000	0.000	0.000
142	B	144	SER	0	-0.048	-0.030	19.961	0.007	0.007	0.000	0.000	0.000	0.000
143	B	145	ASP	-1	-0.849	-0.933	21.679	-0.086	-0.086	0.000	0.000	0.000	0.000
144	B	146	ASP	-1	-0.900	-0.934	23.788	-0.054	-0.054	0.000	0.000	0.000	0.000
145	B	147	ASP	-1	-1.027	-1.026	16.721	-0.089	-0.089	0.000	0.000	0.000	0.000
146	B	148	GLN	0	-0.003	-0.020	18.728	-0.045	-0.045	0.000	0.000	0.000	0.000
147	B	149	THR	0	-0.039	-0.019	20.454	0.009	0.009	0.000	0.000	0.000	0.000
148	B	150	GLY	0	-0.008	0.008	22.402	0.010	0.010	0.000	0.000	0.000	0.000
149	B	151	THR	0	-0.018	-0.007	24.380	0.005	0.005	0.000	0.000	0.000	0.000
150	B	152	THR	0	-0.004	0.004	25.663	-0.010	-0.010	0.000	0.000	0.000	0.000
151	B	153	THR	0	-0.065	-0.035	27.537	0.007	0.007	0.000	0.000	0.000	0.000
152	B	154	SER	0	-0.047	-0.029	29.400	0.008	0.008	0.000	0.000	0.000	0.000
153	B	155	ASN	0	0.036	0.005	27.775	-0.009	-0.009	0.000	0.000	0.000	0.000
154	B	156	GLN	0	0.011	0.012	27.780	-0.015	-0.015	0.000	0.000	0.000	0.000
155	B	157	CYS	0	-0.115	-0.030	24.988	0.004	0.004	0.000	0.000	0.000	0.000
156	B	158	SER	0	0.000	0.015	27.578	0.000	0.000	0.000	0.000	0.000	0.000
157	B	159	LEU	0	0.048	0.018	29.784	0.008	0.008	0.000	0.000	0.000	0.000
158	B	160	ASP	-1	-0.993	-0.994	32.260	-0.102	-0.102	0.000	0.000	0.000	0.000
159	B	161	ALA	0	-0.053	-0.013	32.593	0.008	0.008	0.000	0.000	0.000	0.000
160	B	162	GLY	0	-0.036	-0.020	34.167	0.009	0.009	0.000	0.000	0.000	0.000
161	B	163	PRO	0	-0.003	-0.003	33.532	-0.006	-0.006	0.000	0.000	0.000	0.000
162	B	164	ALA	0	-0.022	-0.012	32.855	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	165	GLY	0	0.088	0.062	29.083	-0.005	-0.005	0.000	0.000	0.000	0.000
164	B	167	VAL	0	0.065	0.019	25.989	-0.011	-0.011	0.000	0.000	0.000	0.000
165	B	168	VAL	0	-0.009	-0.005	23.002	0.008	0.008	0.000	0.000	0.000	0.000
166	B	169	GLN	0	-0.023	-0.012	25.665	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	170	GLY	0	0.035	0.006	24.667	0.000	0.000	0.000	0.000	0.000	0.000
168	B	171	THR	0	0.042	0.011	24.196	0.007	0.007	0.000	0.000	0.000	0.000
169	B	172	PRO	0	0.000	-0.005	26.681	-0.004	-0.004	0.000	0.000	0.000	0.000
170	B	173	GLY	0	0.038	0.024	27.618	0.002	0.002	0.000	0.000	0.000	0.000
171	B	174	SER	0	-0.030	-0.025	24.484	-0.004	-0.004	0.000	0.000	0.000	0.000
172	B	175	TYR	0	0.055	0.036	25.692	-0.010	-0.010	0.000	0.000	0.000	0.000
173	B	176	GLY	0	0.042	0.013	28.389	0.008	0.008	0.000	0.000	0.000	0.000
174	B	177	SER	0	0.006	-0.018	31.057	0.001	0.001	0.000	0.000	0.000	0.000
175	B	178	SER	0	-0.009	0.010	31.008	0.004	0.004	0.000	0.000	0.000	0.000
176	B	179	PHE	0	-0.014	0.026	23.382	0.005	0.005	0.000	0.000	0.000	0.000
177	B	180	ASN	0	0.019	-0.011	28.186	0.001	0.001	0.000	0.000	0.000	0.000
178	B	181	GLU	-1	-0.982	-0.972	30.258	-0.019	-0.019	0.000	0.000	0.000	0.000
179	B	182	GLN	0	-0.050	-0.033	27.822	0.011	0.011	0.000	0.000	0.000	0.000
180	B	183	GLY	0	-0.032	-0.007	27.115	0.004	0.004	0.000	0.000	0.000	0.000
181	B	184	GLY	0	0.057	0.026	25.050	0.000	0.000	0.000	0.000	0.000	0.000
182	B	185	GLY	0	-0.033	-0.034	21.382	0.012	0.012	0.000	0.000	0.000	0.000
183	B	186	VAL	0	-0.031	-0.010	14.796	-0.009	-0.009	0.000	0.000	0.000	0.000
184	B	187	TYR	0	0.007	-0.004	17.886	0.006	0.006	0.000	0.000	0.000	0.000
185	B	188	ALA	0	-0.022	-0.010	12.305	-0.020	-0.020	0.000	0.000	0.000	0.000
186	B	189	MET	0	0.034	0.025	13.252	0.039	0.039	0.000	0.000	0.000	0.000
187	B	190	GLN	0	-0.003	-0.008	6.734	0.120	0.120	0.000	0.000	0.000	0.000
188	B	191	TRP	0	-0.034	-0.008	10.670	0.092	0.092	0.000	0.000	0.000	0.000
189	B	192	THR	0	-0.033	-0.030	9.233	-0.185	-0.185	0.000	0.000	0.000	0.000
190	B	193	ASP	-1	-0.821	-0.928	11.763	-0.537	-0.537	0.000	0.000	0.000	0.000
191	B	194	GLU	-1	-0.945	-0.976	13.705	-0.347	-0.347	0.000	0.000	0.000	0.000
192	B	195	PHE	0	-0.033	-0.023	10.318	0.065	0.065	0.000	0.000	0.000	0.000
193	B	196	ILE	0	0.023	0.025	14.060	-0.095	-0.095	0.000	0.000	0.000	0.000
194	B	197	LYS	1	0.871	0.961	11.764	0.371	0.371	0.000	0.000	0.000	0.000
195	B	198	LEU	0	0.047	0.019	14.072	-0.057	-0.057	0.000	0.000	0.000	0.000
196	B	199	TRP	0	-0.027	-0.015	10.685	-0.004	-0.004	0.000	0.000	0.000	0.000
197	B	200	PHE	0	0.034	0.006	16.495	-0.011	-0.011	0.000	0.000	0.000	0.000
198	B	201	PHE	0	-0.026	-0.015	13.478	0.017	0.017	0.000	0.000	0.000	0.000
199	B	202	PRO	0	0.044	0.030	18.940	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	203	ARG	1	0.859	0.904	20.622	0.041	0.041	0.000	0.000	0.000	0.000
201	B	204	SER	0	-0.143	-0.077	21.751	0.008	0.008	0.000	0.000	0.000	0.000
202	B	205	ALA	0	-0.006	-0.004	20.224	0.015	0.015	0.000	0.000	0.000	0.000
203	B	206	ILE	0	-0.022	0.001	14.904	-0.016	-0.016	0.000	0.000	0.000	0.000
204	B	207	PRO	0	0.030	0.026	12.008	0.035	0.035	0.000	0.000	0.000	0.000
205	B	208	LYS	1	0.901	0.926	13.167	-0.168	-0.168	0.000	0.000	0.000	0.000
206	B	209	SER	0	-0.049	-0.058	7.441	-0.025	-0.025	0.000	0.000	0.000	0.000
207	B	210	ILE	0	-0.018	-0.012	8.820	-0.024	-0.024	0.000	0.000	0.000	0.000
208	B	211	GLU	-1	-0.873	-0.927	10.742	0.113	0.113	0.000	0.000	0.000	0.000
209	B	212	SER	0	-0.092	-0.043	10.196	0.010	0.010	0.000	0.000	0.000	0.000
210	B	213	ASP	-1	-0.845	-0.897	9.745	0.162	0.162	0.000	0.000	0.000	0.000
211	B	214	SER	0	-0.054	-0.039	5.796	0.114	0.114	0.000	0.000	0.000	0.000
212	B	215	PRO	0	-0.025	-0.004	5.132	0.157	0.157	0.000	0.000	0.000	0.000
213	B	216	ASP	-1	-0.866	-0.940	3.930	-0.338	-0.016	0.001	-0.079	-0.244	0.000
214	B	217	VAL	0	-0.002	-0.017	5.378	0.037	0.037	0.000	0.000	0.000	0.000
215	B	218	SER	0	-0.044	-0.014	7.187	-0.007	-0.007	0.000	0.000	0.000	0.000
216	B	219	GLU	-1	-0.851	-0.881	9.076	0.210	0.210	0.000	0.000	0.000	0.000
217	B	220	PHE	0	-0.050	-0.025	8.866	-0.061	-0.061	0.000	0.000	0.000	0.000
218	B	221	GLY	0	0.006	0.012	12.391	-0.003	-0.003	0.000	0.000	0.000	0.000
219	B	222	THR	0	-0.017	-0.002	14.158	-0.029	-0.029	0.000	0.000	0.000	0.000
220	B	223	PRO	0	-0.025	0.000	14.366	-0.003	-0.003	0.000	0.000	0.000	0.000
221	B	224	MET	0	-0.009	0.011	16.550	0.032	0.032	0.000	0.000	0.000	0.000
222	B	225	GLY	0	0.058	0.024	18.617	0.018	0.018	0.000	0.000	0.000	0.000
223	B	226	ASN	0	-0.079	-0.053	16.719	-0.075	-0.075	0.000	0.000	0.000	0.000
224	B	227	PHE	0	0.032	0.016	17.903	0.020	0.020	0.000	0.000	0.000	0.000
225	B	228	LYS	1	1.004	0.983	16.073	0.149	0.149	0.000	0.000	0.000	0.000
226	B	229	GLY	0	-0.012	-0.012	19.254	0.027	0.027	0.000	0.000	0.000	0.000
227	B	230	THR	0	-0.047	-0.007	22.136	-0.013	-0.013	0.000	0.000	0.000	0.000
228	B	232	ASP	-1	-0.909	-0.950	18.254	-0.329	-0.329	0.000	0.000	0.000	0.000
229	B	233	ILE	0	0.050	0.005	18.274	-0.012	-0.012	0.000	0.000	0.000	0.000
230	B	234	GLY	0	-0.002	0.009	16.077	0.004	0.004	0.000	0.000	0.000	0.000
231	B	235	LYS	1	0.868	0.923	17.129	0.353	0.353	0.000	0.000	0.000	0.000
232	B	236	GLU	-1	-0.878	-0.937	19.053	-0.209	-0.209	0.000	0.000	0.000	0.000
233	B	237	PHE	0	-0.010	0.015	19.257	0.018	0.018	0.000	0.000	0.000	0.000
234	B	238	LYS	1	0.917	0.953	19.578	0.213	0.213	0.000	0.000	0.000	0.000
235	B	239	PRO	0	0.043	0.014	18.798	0.000	0.000	0.000	0.000	0.000	0.000
236	B	240	GLN	0	-0.014	-0.001	19.055	0.058	0.058	0.000	0.000	0.000	0.000
237	B	241	LYS	1	0.932	0.974	20.125	0.163	0.163	0.000	0.000	0.000	0.000
238	B	242	LEU	0	0.005	-0.002	17.292	-0.005	-0.005	0.000	0.000	0.000	0.000
239	B	243	VAL	0	0.032	0.012	21.667	0.017	0.017	0.000	0.000	0.000	0.000
240	B	244	PHE	0	-0.005	0.003	21.381	-0.006	-0.006	0.000	0.000	0.000	0.000
241	B	245	ASP	-1	-0.873	-0.928	26.518	-0.115	-0.115	0.000	0.000	0.000	0.000
242	B	246	THR	0	0.052	0.010	30.131	-0.002	-0.002	0.000	0.000	0.000	0.000
243	B	247	THR	0	0.041	0.043	32.981	0.008	0.008	0.000	0.000	0.000	0.000
244	B	248	PHE	0	0.000	-0.029	35.807	0.003	0.003	0.000	0.000	0.000	0.000
245	B	249	CYS	0	-0.066	-0.005	38.836	0.001	0.001	0.000	0.000	0.000	0.000
246	B	250	GLY	0	0.069	0.036	38.940	-0.004	-0.004	0.000	0.000	0.000	0.000
247	B	251	ASP	-1	-0.845	-0.925	37.183	-0.085	-0.085	0.000	0.000	0.000	0.000
248	B	252	TRP	0	0.002	0.017	30.827	0.004	0.004	0.000	0.000	0.000	0.000
249	B	253	ALA	0	0.026	0.016	36.981	0.005	0.005	0.000	0.000	0.000	0.000
250	B	254	GLY	0	0.015	-0.007	38.427	0.005	0.005	0.000	0.000	0.000	0.000
251	B	255	SER	0	-0.051	-0.023	40.102	0.004	0.004	0.000	0.000	0.000	0.000
252	B	256	VAL	0	-0.006	0.003	38.072	0.003	0.003	0.000	0.000	0.000	0.000
253	B	257	TYR	0	-0.053	-0.017	41.475	0.003	0.003	0.000	0.000	0.000	0.000
254	B	258	GLY	0	-0.013	-0.020	42.914	0.002	0.002	0.000	0.000	0.000	0.000
255	B	259	GLN	0	-0.071	-0.033	42.622	0.002	0.002	0.000	0.000	0.000	0.000
256	B	260	SER	0	-0.069	-0.046	41.736	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	261	ASP	-1	-0.700	-0.844	40.650	-0.047	-0.047	0.000	0.000	0.000	0.000
258	B	262	SER	0	-0.062	-0.025	42.009	0.002	0.002	0.000	0.000	0.000	0.000
259	B	264	PRO	0	-0.031	-0.004	45.407	0.001	0.001	0.000	0.000	0.000	0.000
260	B	265	LEU	0	0.038	0.002	47.724	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	266	THR	0	-0.067	-0.053	50.624	0.001	0.001	0.000	0.000	0.000	0.000
262	B	267	LYS	1	0.854	0.930	51.912	0.035	0.035	0.000	0.000	0.000	0.000
263	B	268	GLU	-1	-0.921	-0.969	53.108	-0.039	-0.039	0.000	0.000	0.000	0.000
264	B	269	ASP	-1	-0.873	-0.935	49.755	-0.047	-0.047	0.000	0.000	0.000	0.000
265	B	270	SER	0	0.002	-0.014	44.992	0.001	0.001	0.000	0.000	0.000	0.000
266	B	271	LEU	0	0.047	0.039	43.700	0.000	0.000	0.000	0.000	0.000	0.000
267	B	272	ALA	0	0.023	0.014	46.245	0.000	0.000	0.000	0.000	0.000	0.000
268	B	273	SER	0	-0.072	-0.036	48.302	0.002	0.002	0.000	0.000	0.000	0.000
269	B	275	ILE	0	0.032	0.011	45.415	0.001	0.001	0.000	0.000	0.000	0.000
270	B	276	ASP	-1	-0.891	-0.941	46.776	-0.033	-0.033	0.000	0.000	0.000	0.000
271	B	277	PHE	0	0.002	0.021	43.568	0.002	0.002	0.000	0.000	0.000	0.000
272	B	278	VAL	0	0.027	0.005	42.207	0.001	0.001	0.000	0.000	0.000	0.000
273	B	279	ALA	0	-0.012	0.007	44.907	0.001	0.001	0.000	0.000	0.000	0.000
274	B	280	THR	0	-0.070	-0.055	47.850	0.002	0.002	0.000	0.000	0.000	0.000
275	B	281	LYS	1	0.904	0.970	46.621	0.034	0.034	0.000	0.000	0.000	0.000
276	B	282	PRO	0	0.035	0.028	45.041	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	283	GLU	-1	-0.913	-0.975	43.820	-0.028	-0.028	0.000	0.000	0.000	0.000
278	B	284	GLU	-1	-0.954	-0.979	43.208	-0.033	-0.033	0.000	0.000	0.000	0.000
279	B	285	PHE	0	-0.006	-0.004	39.323	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	286	LYS	1	0.948	0.990	38.848	0.024	0.024	0.000	0.000	0.000	0.000
281	B	287	GLU	-1	-0.888	-0.950	35.378	-0.034	-0.034	0.000	0.000	0.000	0.000
282	B	288	ALA	0	-0.007	0.001	34.762	-0.004	-0.004	0.000	0.000	0.000	0.000
283	B	289	TYR	0	-0.043	-0.024	31.428	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	290	TRP	0	0.040	0.013	25.119	0.000	0.000	0.000	0.000	0.000	0.000
285	B	291	GLU	-1	-0.873	-0.918	27.214	-0.025	-0.025	0.000	0.000	0.000	0.000
286	B	292	ILE	0	0.002	0.000	21.902	0.001	0.001	0.000	0.000	0.000	0.000
287	B	293	ASN	0	-0.081	-0.059	21.296	0.014	0.014	0.000	0.000	0.000	0.000
288	B	294	TYR	0	-0.023	-0.024	14.346	0.027	0.027	0.000	0.000	0.000	0.000
289	B	295	LEU	0	-0.002	0.015	16.516	-0.011	-0.011	0.000	0.000	0.000	0.000
290	B	296	LYS	1	0.810	0.903	12.379	0.027	0.027	0.000	0.000	0.000	0.000
291	B	297	THR	0	0.040	0.023	12.222	-0.066	-0.066	0.000	0.000	0.000	0.000
292	B	298	TYR	0	0.038	0.015	6.875	0.081	0.081	0.000	0.000	0.000	0.000
293	B	299	THR	0	0.031	0.028	5.948	-0.124	-0.124	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:SER)