FMO DATABASE

FMODB ID: ZV92N

Calculation Name: 3RV1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RV1

Chain ID: A

ChEMBL ID:

UniProt ID: A7TR32

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	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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2341248.499021
FMO2-HF: Nuclear repulsion	2253464.314402
FMO2-HF: Total energy	-87784.184619
FMO2-MP2: Total energy	-88041.461782

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:15:SER)

Summations of interaction energy for fragment #1(A:15: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.
-14.124	-8.963	1.666	-2.408	-4.42	0.012

Interaction energy analysis for fragmet #1(A:15:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.013

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	17	GLU	-1	-0.852	-0.906	3.001	-0.786	1.462	0.080	-0.948	-1.380	0.004
4	A	18	LEU	0	0.058	0.017	2.566	-4.638	-2.821	1.542	-1.027	-2.333	0.006
5	A	19	LYS	1	0.944	0.974	3.293	-8.272	-7.176	0.044	-0.433	-0.707	0.002
6	A	20	VAL	0	0.022	0.024	5.957	-0.381	-0.381	0.000	0.000	0.000	0.000
7	A	21	ARG	1	0.798	0.888	7.247	-1.221	-1.221	0.000	0.000	0.000	0.000
8	A	22	GLU	-1	-0.833	-0.912	8.349	0.686	0.686	0.000	0.000	0.000	0.000
9	A	23	PHE	0	-0.007	0.007	9.827	-0.166	-0.166	0.000	0.000	0.000	0.000
10	A	24	TYR	0	-0.005	-0.037	11.755	-0.117	-0.117	0.000	0.000	0.000	0.000
11	A	25	ARG	1	0.852	0.931	11.789	-0.749	-0.749	0.000	0.000	0.000	0.000
12	A	26	LEU	0	-0.016	-0.004	14.190	-0.077	-0.077	0.000	0.000	0.000	0.000
13	A	27	HIS	0	0.001	-0.006	15.748	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	28	ASN	0	0.010	0.001	17.770	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	29	ALA	0	0.013	0.015	18.927	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	30	CYS	0	-0.034	-0.014	19.168	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	31	VAL	0	0.000	0.000	21.855	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	32	LYS	1	0.995	0.997	23.226	-0.253	-0.253	0.000	0.000	0.000	0.000
19	A	33	LEU	0	-0.028	0.003	24.463	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	34	LYS	1	0.884	0.933	26.031	-0.213	-0.213	0.000	0.000	0.000	0.000
21	A	35	GLU	-1	-0.942	-0.968	27.953	0.151	0.151	0.000	0.000	0.000	0.000
22	A	36	SER	0	-0.021	-0.022	28.756	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	37	ILE	0	0.009	-0.002	30.362	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	38	LYS	1	0.903	0.958	32.143	-0.132	-0.132	0.000	0.000	0.000	0.000
25	A	39	LEU	0	0.001	0.006	33.368	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	40	ILE	0	-0.043	-0.026	33.036	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	41	TYR	0	-0.040	-0.038	33.983	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	42	GLU	-1	-0.877	-0.940	37.977	0.103	0.103	0.000	0.000	0.000	0.000
29	A	43	ASN	0	0.009	0.018	39.902	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	44	PRO	0	0.041	0.003	41.559	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	45	LEU	0	-0.047	-0.016	43.760	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	46	VAL	0	-0.078	-0.041	40.635	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	47	THR	0	-0.012	0.004	43.010	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	48	ASP	-1	-0.875	-0.942	45.220	0.074	0.074	0.000	0.000	0.000	0.000
35	A	49	GLN	0	-0.069	-0.042	47.317	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	50	ASN	0	0.027	0.022	49.212	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	51	VAL	0	0.020	0.001	49.054	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	52	LEU	0	-0.042	-0.017	48.261	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	53	ASN	0	-0.072	-0.035	51.963	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	54	LEU	0	0.044	0.025	47.743	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	55	GLY	0	-0.039	-0.029	51.908	0.001	0.001	0.000	0.000	0.000	0.000
42	A	56	THR	0	-0.031	-0.017	54.093	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	57	ALA	0	-0.011	0.000	56.275	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	58	GLU	-1	-0.973	-0.970	57.170	0.042	0.042	0.000	0.000	0.000	0.000
45	A	59	ASN	0	-0.016	-0.010	55.185	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	60	THR	0	0.023	-0.016	55.519	0.002	0.002	0.000	0.000	0.000	0.000
47	A	61	ILE	0	0.038	0.019	50.900	0.002	0.002	0.000	0.000	0.000	0.000
48	A	62	ASP	-1	-0.776	-0.865	50.850	0.059	0.059	0.000	0.000	0.000	0.000
49	A	63	TYR	0	0.001	0.001	50.875	0.003	0.003	0.000	0.000	0.000	0.000
50	A	64	THR	0	-0.050	-0.036	48.069	0.002	0.002	0.000	0.000	0.000	0.000
51	A	65	ILE	0	0.003	-0.006	45.755	0.003	0.003	0.000	0.000	0.000	0.000
52	A	66	LEU	0	-0.001	-0.018	46.016	0.004	0.004	0.000	0.000	0.000	0.000
53	A	67	ASN	0	-0.054	-0.007	46.807	0.002	0.002	0.000	0.000	0.000	0.000
54	A	68	THR	0	-0.027	-0.012	42.686	0.002	0.002	0.000	0.000	0.000	0.000
55	A	69	PRO	0	0.028	-0.008	39.245	0.002	0.002	0.000	0.000	0.000	0.000
56	A	70	THR	0	0.017	0.013	38.356	0.004	0.004	0.000	0.000	0.000	0.000
57	A	71	LEU	0	0.049	0.046	39.471	0.004	0.004	0.000	0.000	0.000	0.000
58	A	72	ASN	0	0.000	0.006	41.432	0.000	0.000	0.000	0.000	0.000	0.000
59	A	73	VAL	0	-0.024	-0.011	34.847	0.002	0.002	0.000	0.000	0.000	0.000
60	A	74	ALA	0	0.026	0.007	37.408	0.004	0.004	0.000	0.000	0.000	0.000
61	A	75	LYS	1	0.979	0.983	38.432	-0.078	-0.078	0.000	0.000	0.000	0.000
62	A	76	THR	0	-0.029	-0.004	36.974	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	77	LEU	0	-0.054	-0.026	32.825	0.003	0.003	0.000	0.000	0.000	0.000
64	A	78	LEU	0	-0.015	0.000	36.422	0.004	0.004	0.000	0.000	0.000	0.000
65	A	79	GLY	0	0.003	0.007	39.050	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	80	ASN	0	-0.023	-0.021	34.196	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	81	ARG	1	0.854	0.913	35.996	-0.110	-0.110	0.000	0.000	0.000	0.000
68	A	82	TYR	0	-0.041	-0.018	36.757	0.002	0.002	0.000	0.000	0.000	0.000
69	A	83	SER	0	-0.071	-0.011	35.257	0.002	0.002	0.000	0.000	0.000	0.000
70	A	84	LEU	0	-0.003	-0.014	28.622	0.007	0.007	0.000	0.000	0.000	0.000
71	A	85	ASP	-1	-0.726	-0.831	33.331	0.132	0.132	0.000	0.000	0.000	0.000
72	A	86	LEU	0	0.016	-0.007	28.466	0.008	0.008	0.000	0.000	0.000	0.000
73	A	87	ILE	0	-0.016	-0.007	29.667	0.011	0.011	0.000	0.000	0.000	0.000
74	A	88	ASP	-1	-0.876	-0.940	31.236	0.136	0.136	0.000	0.000	0.000	0.000
75	A	89	LEU	0	-0.052	-0.019	25.889	0.006	0.006	0.000	0.000	0.000	0.000
76	A	90	PHE	0	-0.023	-0.024	23.690	0.013	0.013	0.000	0.000	0.000	0.000
77	A	91	GLN	0	0.018	0.010	27.348	0.009	0.009	0.000	0.000	0.000	0.000
78	A	92	SER	0	-0.088	-0.038	28.965	0.001	0.001	0.000	0.000	0.000	0.000
79	A	93	HIS	0	-0.064	-0.036	24.253	0.003	0.003	0.000	0.000	0.000	0.000
80	A	94	ASP	-1	-0.957	-0.974	25.111	0.192	0.192	0.000	0.000	0.000	0.000
81	A	95	PHE	0	-0.042	-0.008	20.874	0.012	0.012	0.000	0.000	0.000	0.000
82	A	96	LYS	1	0.934	0.959	23.614	-0.213	-0.213	0.000	0.000	0.000	0.000
83	A	97	ASP	-1	-0.800	-0.899	23.071	0.231	0.231	0.000	0.000	0.000	0.000
84	A	98	SER	0	-0.047	-0.032	22.737	0.016	0.016	0.000	0.000	0.000	0.000
85	A	99	ASN	0	-0.051	-0.016	21.777	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	100	THR	0	-0.001	-0.004	17.053	0.029	0.029	0.000	0.000	0.000	0.000
87	A	101	ASP	-1	-0.861	-0.935	16.948	0.308	0.308	0.000	0.000	0.000	0.000
88	A	102	VAL	0	-0.049	-0.025	11.804	0.008	0.008	0.000	0.000	0.000	0.000
89	A	103	ASP	-1	-0.758	-0.856	14.023	0.349	0.349	0.000	0.000	0.000	0.000
90	A	104	MET	0	-0.054	-0.021	13.792	-0.045	-0.045	0.000	0.000	0.000	0.000
91	A	105	PHE	0	-0.078	-0.044	8.536	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	106	ILE	0	-0.068	-0.020	12.115	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	107	LYS	1	0.938	0.965	14.042	-0.125	-0.125	0.000	0.000	0.000	0.000
94	A	108	TYR	0	-0.002	0.008	16.162	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	109	PRO	0	0.035	0.022	16.270	0.039	0.039	0.000	0.000	0.000	0.000
96	A	110	VAL	0	0.080	0.055	11.802	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	111	VAL	0	0.005	0.021	13.854	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	112	TYR	0	-0.060	-0.056	12.058	0.102	0.102	0.000	0.000	0.000	0.000
99	A	113	ASP	-1	-0.844	-0.933	10.961	0.475	0.475	0.000	0.000	0.000	0.000
100	A	114	GLU	-1	-0.927	-0.973	7.053	0.316	0.316	0.000	0.000	0.000	0.000
101	A	115	ASN	0	-0.017	-0.013	10.744	-0.166	-0.166	0.000	0.000	0.000	0.000
102	A	116	LEU	0	-0.008	0.002	13.348	-0.060	-0.060	0.000	0.000	0.000	0.000
103	A	117	GLU	-1	-0.782	-0.894	12.223	0.286	0.286	0.000	0.000	0.000	0.000
104	A	118	ASN	0	-0.016	-0.024	11.264	-0.047	-0.047	0.000	0.000	0.000	0.000
105	A	119	LEU	0	-0.020	0.006	15.131	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	120	ALA	0	0.029	0.009	18.027	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	121	PHE	0	-0.052	-0.038	16.103	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	122	MET	0	-0.045	-0.005	19.270	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	123	HIS	0	0.038	0.001	21.741	0.018	0.018	0.000	0.000	0.000	0.000
110	A	124	LYS	1	0.982	1.008	25.354	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	125	SER	0	-0.035	-0.016	28.479	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	140	GLN	0	-0.002	-0.002	24.861	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	141	LEU	0	-0.036	-0.021	20.370	0.009	0.009	0.000	0.000	0.000	0.000
114	A	142	SER	0	-0.006	-0.012	23.838	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	143	ASN	0	0.005	0.010	22.481	0.005	0.005	0.000	0.000	0.000	0.000
116	A	144	GLU	-1	-0.851	-0.939	23.950	0.026	0.026	0.000	0.000	0.000	0.000
117	A	145	ARG	1	0.969	0.973	25.772	-0.056	-0.056	0.000	0.000	0.000	0.000
118	A	146	LEU	0	-0.009	0.006	20.352	0.005	0.005	0.000	0.000	0.000	0.000
119	A	147	GLU	-1	-0.899	-0.950	24.828	0.044	0.044	0.000	0.000	0.000	0.000
120	A	148	PHE	0	-0.019	-0.005	27.000	0.002	0.002	0.000	0.000	0.000	0.000
121	A	149	LEU	0	-0.025	-0.008	24.801	0.002	0.002	0.000	0.000	0.000	0.000
122	A	150	GLY	0	0.034	-0.010	26.091	0.005	0.005	0.000	0.000	0.000	0.000
123	A	151	ASP	-1	-0.943	-0.959	26.902	0.060	0.060	0.000	0.000	0.000	0.000
124	A	152	SER	0	-0.029	-0.015	30.181	0.001	0.001	0.000	0.000	0.000	0.000
125	A	153	TRP	0	0.020	0.000	27.647	0.005	0.005	0.000	0.000	0.000	0.000
126	A	154	LEU	0	-0.002	0.013	28.445	0.004	0.004	0.000	0.000	0.000	0.000
127	A	155	GLY	0	0.010	0.000	29.739	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	156	ALA	0	0.019	0.016	32.000	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	157	LEU	0	0.038	0.009	27.028	0.000	0.000	0.000	0.000	0.000	0.000
130	A	158	VAL	0	0.005	0.008	31.307	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	159	SER	0	-0.047	-0.043	33.382	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	160	TYR	0	0.042	0.027	33.145	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	161	ILE	0	-0.011	-0.009	30.486	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	162	VAL	0	-0.046	-0.030	34.909	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	163	TYR	0	0.019	0.006	38.335	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	164	THR	0	-0.048	-0.022	36.491	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	165	ARG	1	0.919	0.978	34.909	-0.078	-0.078	0.000	0.000	0.000	0.000
138	A	166	PHE	0	-0.068	-0.041	39.366	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	167	PRO	0	0.063	0.030	42.465	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	168	SER	0	-0.017	-0.010	44.600	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	169	ALA	0	-0.051	-0.004	44.905	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	170	ASN	0	0.023	0.015	47.025	0.001	0.001	0.000	0.000	0.000	0.000
143	A	171	GLU	-1	-0.830	-0.940	45.849	0.043	0.043	0.000	0.000	0.000	0.000
144	A	172	GLY	0	0.069	0.044	45.744	0.001	0.001	0.000	0.000	0.000	0.000
145	A	173	MET	0	-0.051	-0.034	46.000	0.000	0.000	0.000	0.000	0.000	0.000
146	A	174	LEU	0	0.001	0.008	41.581	0.001	0.001	0.000	0.000	0.000	0.000
147	A	175	SER	0	-0.006	-0.012	41.349	0.003	0.003	0.000	0.000	0.000	0.000
148	A	176	GLN	0	0.005	0.016	41.830	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	177	MET	0	-0.019	-0.009	38.669	0.000	0.000	0.000	0.000	0.000	0.000
150	A	178	LYS	1	0.956	0.993	36.102	-0.062	-0.062	0.000	0.000	0.000	0.000
151	A	179	GLU	-1	-0.896	-0.946	37.018	0.040	0.040	0.000	0.000	0.000	0.000
152	A	180	SER	0	-0.116	-0.068	38.290	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	181	ILE	0	-0.039	-0.022	32.840	0.000	0.000	0.000	0.000	0.000	0.000
154	A	182	VAL	0	0.009	-0.007	32.767	0.002	0.002	0.000	0.000	0.000	0.000
155	A	183	ASN	0	0.058	0.066	34.043	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	184	ASN	0	0.040	-0.026	33.123	0.004	0.004	0.000	0.000	0.000	0.000
157	A	185	ASN	0	-0.057	-0.026	33.022	0.000	0.000	0.000	0.000	0.000	0.000
158	A	186	ASN	0	0.034	0.020	32.851	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	187	LEU	0	-0.001	0.001	29.148	0.003	0.003	0.000	0.000	0.000	0.000
160	A	188	PHE	0	-0.038	-0.013	28.590	0.000	0.000	0.000	0.000	0.000	0.000
161	A	189	ASP	-1	-0.862	-0.934	28.970	0.024	0.024	0.000	0.000	0.000	0.000
162	A	190	TRP	0	-0.042	-0.028	26.434	0.004	0.004	0.000	0.000	0.000	0.000
163	A	191	SER	0	0.028	0.016	24.444	0.001	0.001	0.000	0.000	0.000	0.000
164	A	192	THR	0	-0.042	-0.015	24.153	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	193	LYS	1	0.932	0.973	24.810	-0.060	-0.060	0.000	0.000	0.000	0.000
166	A	194	LEU	0	-0.039	-0.023	21.095	0.002	0.002	0.000	0.000	0.000	0.000
167	A	195	ASN	0	-0.046	-0.040	20.170	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	196	PHE	0	0.030	0.009	19.332	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	197	THR	0	0.010	0.017	20.857	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	198	LYS	1	0.933	0.945	19.529	0.036	0.036	0.000	0.000	0.000	0.000
171	A	199	ARG	1	0.843	0.920	13.324	-0.116	-0.116	0.000	0.000	0.000	0.000
172	A	200	LEU	0	0.003	0.009	17.962	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	201	GLN	0	-0.030	0.017	20.700	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	202	GLY	0	0.036	0.001	20.645	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	203	ASN	0	-0.052	-0.013	22.089	0.002	0.002	0.000	0.000	0.000	0.000
176	A	204	ILE	0	0.007	0.008	24.817	0.005	0.005	0.000	0.000	0.000	0.000
177	A	205	ALA	0	0.018	0.018	27.231	0.006	0.006	0.000	0.000	0.000	0.000
178	A	217	LYS	1	0.932	0.959	31.803	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	218	ARG	1	0.979	0.990	26.345	0.033	0.033	0.000	0.000	0.000	0.000
180	A	219	TYR	0	-0.054	-0.051	24.752	0.003	0.003	0.000	0.000	0.000	0.000
181	A	220	ALA	0	0.021	0.014	25.947	0.008	0.008	0.000	0.000	0.000	0.000
182	A	221	ASP	-1	-0.772	-0.885	27.334	0.034	0.034	0.000	0.000	0.000	0.000
183	A	222	CYS	0	-0.048	-0.009	22.216	0.005	0.005	0.000	0.000	0.000	0.000
184	A	223	VAL	0	-0.039	-0.012	22.550	0.016	0.016	0.000	0.000	0.000	0.000
185	A	224	GLN	0	0.001	0.000	23.853	0.012	0.012	0.000	0.000	0.000	0.000
186	A	225	ALA	0	0.027	0.019	22.587	0.012	0.012	0.000	0.000	0.000	0.000
187	A	226	TYR	0	-0.061	-0.049	15.746	0.018	0.018	0.000	0.000	0.000	0.000
188	A	227	ILE	0	0.001	-0.001	20.386	0.027	0.027	0.000	0.000	0.000	0.000
189	A	228	GLY	0	0.065	0.030	22.812	0.012	0.012	0.000	0.000	0.000	0.000
190	A	229	ALA	0	-0.017	-0.008	17.877	0.008	0.008	0.000	0.000	0.000	0.000
191	A	230	LEU	0	-0.062	-0.031	17.634	0.027	0.027	0.000	0.000	0.000	0.000
192	A	231	VAL	0	-0.003	-0.006	19.812	0.017	0.017	0.000	0.000	0.000	0.000
193	A	232	ILE	0	-0.039	-0.017	19.941	0.001	0.001	0.000	0.000	0.000	0.000
194	A	233	ASP	-1	-0.803	-0.906	15.629	0.402	0.402	0.000	0.000	0.000	0.000
195	A	234	ARG	1	0.800	0.899	16.824	-0.325	-0.325	0.000	0.000	0.000	0.000
196	A	235	PHE	0	-0.057	-0.002	21.318	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	236	GLY	0	0.023	0.000	24.125	0.009	0.009	0.000	0.000	0.000	0.000
198	A	237	THR	0	-0.008	-0.032	25.706	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	238	GLU	-1	-0.979	-0.967	28.444	0.152	0.152	0.000	0.000	0.000	0.000
200	A	239	PHE	0	0.030	0.008	29.924	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	240	LEU	0	-0.036	-0.007	29.721	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	241	ASP	-1	-0.822	-0.911	32.363	0.094	0.094	0.000	0.000	0.000	0.000
203	A	242	ILE	0	0.000	-0.009	35.629	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	243	LYS	1	0.864	0.941	30.455	-0.109	-0.109	0.000	0.000	0.000	0.000
205	A	244	GLU	-1	-0.914	-0.970	33.665	0.097	0.097	0.000	0.000	0.000	0.000
206	A	245	TRP	0	0.011	0.024	36.267	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	246	LEU	0	-0.022	-0.024	36.784	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	247	GLU	-1	-0.908	-0.954	34.459	0.077	0.077	0.000	0.000	0.000	0.000
209	A	248	GLU	-1	-0.919	-0.959	37.990	0.057	0.057	0.000	0.000	0.000	0.000
210	A	249	LEU	0	-0.073	-0.036	41.024	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	250	SER	0	-0.100	-0.047	39.558	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	251	GLU	-1	-0.857	-0.918	39.489	0.051	0.051	0.000	0.000	0.000	0.000
213	A	252	LYS	1	0.932	0.951	41.861	-0.041	-0.041	0.000	0.000	0.000	0.000
214	A	253	LYS	1	0.871	0.915	42.121	-0.039	-0.039	0.000	0.000	0.000	0.000
215	A	254	LEU	0	0.052	0.034	36.790	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	255	ALA	0	-0.003	0.011	39.611	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	256	LYS	1	0.844	0.945	41.084	-0.035	-0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:SER)