FMO DATABASE

FMODB ID: V54Z1

Calculation Name: 5C2Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5C2Z

Chain ID: A

ChEMBL ID:

UniProt ID: L0RUV7

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	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	248
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3185876.786929
FMO2-HF: Nuclear repulsion	3092328.654987
FMO2-HF: Total energy	-93548.131942
FMO2-MP2: Total energy	-93827.887728

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:31:MET)

Summations of interaction energy for fragment #1(A:31: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.
-2.468	-0.118	-0.016	-0.954	-1.38	0

Interaction energy analysis for fragmet #1(A:31:MET)

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 : -0.003

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].
3	A	33	GLU	-1	-0.919	-0.965	3.778	-0.939	1.078	-0.015	-0.892	-1.111
4	A	34	TYR	0	-0.034	-0.034	5.935	-0.052	-0.052	0.000	0.000	0.000
5	A	35	THR	0	0.018	-0.018	9.719	0.077	0.077	0.000	0.000	0.000
6	A	36	ASP	-1	-0.806	-0.924	12.425	-0.203	-0.203	0.000	0.000	0.000
7	A	37	GLU	-1	-0.858	-0.928	15.188	-0.176	-0.176	0.000	0.000	0.000
8	A	38	GLU	-1	-0.849	-0.894	12.442	-0.529	-0.529	0.000	0.000	0.000
9	A	39	ILE	0	-0.008	0.008	11.750	0.025	0.025	0.000	0.000	0.000
10	A	40	GLN	0	0.025	0.020	15.151	0.034	0.034	0.000	0.000	0.000
11	A	41	LYS	1	0.878	0.933	18.442	0.233	0.233	0.000	0.000	0.000
12	A	42	LYS	1	0.840	0.928	11.179	0.436	0.436	0.000	0.000	0.000
13	A	43	ARG	1	0.735	0.831	17.483	0.138	0.138	0.000	0.000	0.000
14	A	44	ASP	-1	-0.817	-0.911	19.388	-0.104	-0.104	0.000	0.000	0.000
15	A	45	PHE	0	-0.004	0.014	18.540	0.011	0.011	0.000	0.000	0.000
16	A	46	PHE	0	0.018	0.001	15.392	0.010	0.010	0.000	0.000	0.000
17	A	47	LYS	1	0.843	0.934	20.913	0.103	0.103	0.000	0.000	0.000
18	A	48	THR	0	-0.076	-0.030	24.044	0.012	0.012	0.000	0.000	0.000
19	A	49	ARG	1	0.875	0.930	24.137	0.051	0.051	0.000	0.000	0.000
20	A	50	PRO	0	0.002	0.000	21.547	0.000	0.000	0.000	0.000	0.000
21	A	51	SER	0	0.012	0.005	23.782	0.006	0.006	0.000	0.000	0.000
22	A	52	ASP	-1	-0.845	-0.913	19.222	-0.136	-0.136	0.000	0.000	0.000
23	A	53	SER	0	0.022	0.003	22.019	0.001	0.001	0.000	0.000	0.000
24	A	54	GLU	-1	-0.963	-0.987	17.099	-0.136	-0.136	0.000	0.000	0.000
25	A	55	LEU	0	-0.077	-0.042	16.114	-0.006	-0.006	0.000	0.000	0.000
26	A	56	PHE	0	-0.029	-0.031	19.231	0.009	0.009	0.000	0.000	0.000
27	A	57	SER	0	0.042	0.028	22.570	-0.001	-0.001	0.000	0.000	0.000
28	A	58	LYS	1	0.789	0.886	25.289	0.030	0.030	0.000	0.000	0.000
29	A	59	ILE	0	-0.055	-0.027	24.316	-0.001	-0.001	0.000	0.000	0.000
30	A	60	GLN	0	0.025	0.012	27.962	-0.001	-0.001	0.000	0.000	0.000
31	A	61	ASP	-1	-0.824	-0.898	30.538	-0.004	-0.004	0.000	0.000	0.000
32	A	62	THR	0	-0.061	-0.053	30.357	0.001	0.001	0.000	0.000	0.000
33	A	63	THR	0	-0.031	-0.032	31.581	0.003	0.003	0.000	0.000	0.000
34	A	64	ARG	1	0.907	0.958	27.300	0.011	0.011	0.000	0.000	0.000
35	A	65	SER	0	0.018	0.051	27.473	-0.002	-0.002	0.000	0.000	0.000
36	A	66	PRO	0	0.074	0.007	22.527	-0.002	-0.002	0.000	0.000	0.000
37	A	67	TYR	0	-0.003	-0.017	23.660	-0.001	-0.001	0.000	0.000	0.000
38	A	68	SER	0	0.022	0.014	27.370	0.000	0.000	0.000	0.000	0.000
39	A	69	SER	0	-0.025	-0.008	26.991	0.002	0.002	0.000	0.000	0.000
40	A	70	VAL	0	-0.015	-0.008	25.451	0.002	0.002	0.000	0.000	0.000
41	A	71	GLY	0	0.057	0.013	28.708	-0.002	-0.002	0.000	0.000	0.000
42	A	72	THR	0	-0.057	-0.019	31.248	-0.001	-0.001	0.000	0.000	0.000
43	A	73	VAL	0	-0.003	-0.001	32.498	0.002	0.002	0.000	0.000	0.000
44	A	74	PHE	0	-0.009	-0.008	34.742	-0.002	-0.002	0.000	0.000	0.000
45	A	75	VAL	0	0.030	0.016	37.247	0.002	0.002	0.000	0.000	0.000
46	A	76	LYS	1	0.888	0.951	39.885	0.000	0.000	0.000	0.000	0.000
47	A	77	GLY	0	-0.008	-0.011	43.258	0.001	0.001	0.000	0.000	0.000
48	A	78	LYS	1	0.799	0.915	40.335	0.006	0.006	0.000	0.000	0.000
49	A	79	THR	0	0.004	-0.011	35.174	-0.002	-0.002	0.000	0.000	0.000
50	A	80	ILE	0	-0.030	-0.008	34.867	0.002	0.002	0.000	0.000	0.000
51	A	81	ALA	0	-0.010	0.008	30.891	-0.003	-0.003	0.000	0.000	0.000
52	A	82	THR	0	-0.013	0.013	27.106	-0.001	-0.001	0.000	0.000	0.000
53	A	83	GLY	0	0.036	0.027	29.089	0.002	0.002	0.000	0.000	0.000
54	A	84	ILE	0	-0.017	-0.003	24.997	-0.002	-0.002	0.000	0.000	0.000
55	A	85	LEU	0	-0.003	0.004	28.423	0.002	0.002	0.000	0.000	0.000
56	A	86	ILE	0	-0.005	-0.010	26.756	0.001	0.001	0.000	0.000	0.000
57	A	87	GLY	0	0.041	0.019	29.342	0.005	0.005	0.000	0.000	0.000
58	A	88	LYS	1	0.838	0.900	32.645	-0.027	-0.027	0.000	0.000	0.000
59	A	89	ASN	0	0.010	0.023	36.055	-0.004	-0.004	0.000	0.000	0.000
60	A	90	THR	0	0.035	0.024	31.931	-0.001	-0.001	0.000	0.000	0.000
61	A	91	VAL	0	-0.004	0.004	31.441	0.001	0.001	0.000	0.000	0.000
62	A	92	ILE	0	-0.018	0.012	25.429	0.001	0.001	0.000	0.000	0.000
63	A	93	THR	0	0.017	-0.025	28.827	-0.004	-0.004	0.000	0.000	0.000
64	A	94	ASN	0	0.008	-0.005	25.623	-0.002	-0.002	0.000	0.000	0.000
65	A	95	LYS	1	0.840	0.937	29.305	-0.021	-0.021	0.000	0.000	0.000
66	A	96	HIS	1	0.757	0.856	27.989	0.003	0.003	0.000	0.000	0.000
67	A	97	ILE	0	-0.007	-0.005	31.203	-0.002	-0.002	0.000	0.000	0.000
68	A	98	ALA	0	0.057	0.031	33.737	-0.001	-0.001	0.000	0.000	0.000
69	A	99	ARG	1	1.002	1.005	32.897	0.000	0.000	0.000	0.000	0.000
70	A	100	LEU	0	-0.045	-0.012	36.070	-0.001	-0.001	0.000	0.000	0.000
71	A	101	ALA	0	-0.005	-0.010	39.213	-0.001	-0.001	0.000	0.000	0.000
72	A	102	GLU	-1	-0.933	-0.971	41.086	-0.004	-0.004	0.000	0.000	0.000
73	A	103	ASN	0	-0.049	-0.030	41.083	0.002	0.002	0.000	0.000	0.000
74	A	104	ASP	-1	-0.725	-0.833	43.033	0.003	0.003	0.000	0.000	0.000
75	A	105	PRO	0	0.009	0.007	42.171	-0.001	-0.001	0.000	0.000	0.000
76	A	106	ASN	0	-0.011	-0.024	42.921	0.000	0.000	0.000	0.000	0.000
77	A	107	LYS	1	0.828	0.897	42.868	0.000	0.000	0.000	0.000	0.000
78	A	108	VAL	0	0.001	-0.005	38.181	-0.002	-0.002	0.000	0.000	0.000
79	A	109	ILE	0	-0.034	-0.013	39.588	0.001	0.001	0.000	0.000	0.000
80	A	110	PHE	0	-0.004	-0.002	31.687	-0.001	-0.001	0.000	0.000	0.000
81	A	111	THR	0	-0.022	-0.024	35.927	0.000	0.000	0.000	0.000	0.000
82	A	112	PRO	0	0.021	0.018	33.147	-0.002	-0.002	0.000	0.000	0.000
83	A	113	GLY	0	0.087	0.025	32.254	0.000	0.000	0.000	0.000	0.000
84	A	114	SER	0	-0.092	-0.020	33.256	-0.001	-0.001	0.000	0.000	0.000
85	A	115	THR	0	0.050	0.007	33.380	-0.003	-0.003	0.000	0.000	0.000
86	A	116	ARG	1	0.920	0.968	35.172	0.020	0.020	0.000	0.000	0.000
87	A	117	ASP	-1	-0.785	-0.869	36.645	-0.014	-0.014	0.000	0.000	0.000
88	A	118	GLU	-1	-0.800	-0.905	35.453	-0.028	-0.028	0.000	0.000	0.000
89	A	119	GLY	0	-0.027	0.003	38.928	0.000	0.000	0.000	0.000	0.000
90	A	120	SER	0	-0.011	-0.013	41.825	0.002	0.002	0.000	0.000	0.000
91	A	121	LEU	0	0.007	0.012	42.169	-0.001	-0.001	0.000	0.000	0.000
92	A	122	VAL	0	-0.018	-0.011	43.557	0.001	0.001	0.000	0.000	0.000
93	A	123	VAL	0	-0.058	-0.018	38.346	-0.001	-0.001	0.000	0.000	0.000
94	A	124	LYS	1	0.844	0.905	38.419	0.011	0.011	0.000	0.000	0.000
95	A	125	LYS	1	0.892	0.922	38.144	0.005	0.005	0.000	0.000	0.000
96	A	126	PRO	0	-0.021	-0.002	35.978	0.001	0.001	0.000	0.000	0.000
97	A	127	PHE	0	0.010	0.006	34.111	0.001	0.001	0.000	0.000	0.000
98	A	128	GLY	0	0.012	0.020	39.232	0.001	0.001	0.000	0.000	0.000
99	A	129	GLU	-1	-0.922	-0.964	39.527	-0.003	-0.003	0.000	0.000	0.000
100	A	130	PHE	0	-0.014	0.004	38.425	0.001	0.001	0.000	0.000	0.000
101	A	131	ILE	0	0.041	0.025	40.220	-0.001	-0.001	0.000	0.000	0.000
102	A	132	ALA	0	-0.005	0.011	39.573	0.002	0.002	0.000	0.000	0.000
103	A	133	GLU	-1	-0.886	-0.953	41.035	0.014	0.014	0.000	0.000	0.000
104	A	134	GLU	-1	-0.862	-0.948	39.285	0.019	0.019	0.000	0.000	0.000
105	A	135	ILE	0	-0.025	-0.020	37.235	0.001	0.001	0.000	0.000	0.000
106	A	136	ASN	0	0.009	0.016	35.510	0.001	0.001	0.000	0.000	0.000
107	A	137	GLU	-1	-0.834	-0.933	35.084	0.008	0.008	0.000	0.000	0.000
108	A	138	ALA	0	-0.015	-0.020	33.323	0.000	0.000	0.000	0.000	0.000
109	A	139	PRO	0	0.014	0.030	31.215	0.001	0.001	0.000	0.000	0.000
110	A	140	TYR	0	-0.012	-0.038	28.414	0.002	0.002	0.000	0.000	0.000
111	A	141	GLY	0	0.077	0.052	29.526	0.002	0.002	0.000	0.000	0.000
112	A	142	GLY	0	-0.003	-0.023	31.007	0.000	0.000	0.000	0.000	0.000
113	A	143	GLY	0	-0.001	0.002	27.825	-0.003	-0.003	0.000	0.000	0.000
114	A	144	THR	0	0.015	0.010	25.511	0.003	0.003	0.000	0.000	0.000
115	A	145	ASP	-1	-0.823	-0.887	26.465	0.003	0.003	0.000	0.000	0.000
116	A	146	LEU	0	-0.013	-0.017	25.215	-0.002	-0.002	0.000	0.000	0.000
117	A	147	SER	0	-0.001	-0.022	28.628	-0.001	-0.001	0.000	0.000	0.000
118	A	148	ILE	0	-0.017	-0.010	30.708	0.001	0.001	0.000	0.000	0.000
119	A	149	ILE	0	-0.023	-0.018	33.082	-0.002	-0.002	0.000	0.000	0.000
120	A	150	LYS	1	0.878	0.955	35.571	-0.017	-0.017	0.000	0.000	0.000
121	A	151	LEU	0	-0.035	-0.015	35.977	-0.002	-0.002	0.000	0.000	0.000
122	A	152	LYS	1	0.926	0.969	39.499	-0.006	-0.006	0.000	0.000	0.000
123	A	153	PRO	0	0.041	0.024	41.820	0.000	0.000	0.000	0.000	0.000
124	A	154	ASN	0	0.032	0.007	42.499	-0.001	-0.001	0.000	0.000	0.000
125	A	155	GLN	0	0.013	-0.009	44.910	0.000	0.000	0.000	0.000	0.000
126	A	156	TYR	0	-0.039	-0.011	45.928	0.000	0.000	0.000	0.000	0.000
127	A	157	GLY	0	-0.018	-0.004	47.179	0.001	0.001	0.000	0.000	0.000
128	A	158	LYS	1	0.898	0.964	42.540	-0.011	-0.011	0.000	0.000	0.000
129	A	159	SER	0	0.030	-0.017	38.989	-0.001	-0.001	0.000	0.000	0.000
130	A	160	ALA	0	0.042	0.015	36.228	-0.001	-0.001	0.000	0.000	0.000
131	A	161	GLY	0	-0.030	-0.021	35.043	-0.001	-0.001	0.000	0.000	0.000
132	A	162	ASP	-1	-0.863	-0.923	35.835	0.021	0.021	0.000	0.000	0.000
133	A	163	LEU	0	-0.082	-0.037	38.120	-0.001	-0.001	0.000	0.000	0.000
134	A	164	VAL	0	-0.029	0.000	32.096	-0.001	-0.001	0.000	0.000	0.000
135	A	165	THR	0	-0.017	-0.007	29.628	0.001	0.001	0.000	0.000	0.000
136	A	166	PRO	0	-0.023	-0.009	30.071	-0.002	-0.002	0.000	0.000	0.000
137	A	167	ALA	0	-0.003	-0.011	24.831	0.002	0.002	0.000	0.000	0.000
138	A	168	ALA	0	0.015	0.010	24.003	0.003	0.003	0.000	0.000	0.000
139	A	169	ILE	0	-0.025	-0.005	21.891	0.002	0.002	0.000	0.000	0.000
140	A	170	PRO	0	0.057	0.047	18.119	-0.001	-0.001	0.000	0.000	0.000
141	A	171	ASP	-1	-0.855	-0.940	20.973	0.097	0.097	0.000	0.000	0.000
142	A	172	ASN	0	-0.036	-0.017	15.283	-0.003	-0.003	0.000	0.000	0.000
143	A	173	VAL	0	-0.050	-0.023	14.776	-0.006	-0.006	0.000	0.000	0.000
144	A	174	ASP	-1	-0.886	-0.943	10.232	0.524	0.524	0.000	0.000	0.000
145	A	175	VAL	0	-0.017	0.000	10.038	-0.034	-0.034	0.000	0.000	0.000
146	A	176	GLN	0	-0.030	-0.015	5.565	0.293	0.293	0.000	0.000	0.000
147	A	177	LYS	1	0.833	0.909	4.097	-1.380	-1.127	0.000	-0.044	-0.208
148	A	178	GLY	0	-0.005	-0.003	4.369	-0.419	-0.339	-0.001	-0.018	-0.061
149	A	179	ASP	-1	-0.823	-0.895	5.835	-0.282	-0.282	0.000	0.000	0.000
150	A	180	LYS	1	0.835	0.895	7.405	0.489	0.489	0.000	0.000	0.000
151	A	181	ILE	0	-0.003	0.005	10.518	0.031	0.031	0.000	0.000	0.000
152	A	182	SER	0	0.001	0.009	13.500	-0.013	-0.013	0.000	0.000	0.000
153	A	183	LEU	0	-0.027	0.005	17.215	0.019	0.019	0.000	0.000	0.000
154	A	184	LEU	0	-0.029	-0.009	19.778	-0.008	-0.008	0.000	0.000	0.000
155	A	185	GLY	0	0.045	-0.001	23.315	0.008	0.008	0.000	0.000	0.000
156	A	186	TYR	0	-0.071	-0.033	26.374	-0.003	-0.003	0.000	0.000	0.000
157	A	187	PRO	0	-0.041	0.005	27.170	0.002	0.002	0.000	0.000	0.000
158	A	188	TYR	0	0.027	-0.016	29.327	-0.001	-0.001	0.000	0.000	0.000
159	A	189	ASN	0	-0.035	-0.040	31.449	0.002	0.002	0.000	0.000	0.000
160	A	190	THR	0	-0.035	-0.004	29.368	-0.004	-0.004	0.000	0.000	0.000
161	A	191	SER	0	0.050	0.031	31.827	0.000	0.000	0.000	0.000	0.000
162	A	192	THR	0	-0.004	0.013	33.244	0.001	0.001	0.000	0.000	0.000
163	A	193	HIS	0	0.037	0.007	35.039	-0.001	-0.001	0.000	0.000	0.000
164	A	194	SER	0	-0.002	0.016	32.400	0.002	0.002	0.000	0.000	0.000
165	A	195	LEU	0	0.041	0.033	26.891	-0.002	-0.002	0.000	0.000	0.000
166	A	196	TYR	0	0.000	-0.022	25.649	-0.002	-0.002	0.000	0.000	0.000
167	A	197	LYS	1	0.966	0.978	19.576	0.077	0.077	0.000	0.000	0.000
168	A	198	SER	0	-0.047	-0.032	20.168	-0.005	-0.005	0.000	0.000	0.000
169	A	199	GLN	0	0.006	0.013	13.509	-0.032	-0.032	0.000	0.000	0.000
170	A	200	ILE	0	-0.051	-0.039	13.299	-0.002	-0.002	0.000	0.000	0.000
171	A	201	GLU	-1	-0.763	-0.849	9.404	-0.514	-0.514	0.000	0.000	0.000
172	A	202	VAL	0	-0.026	-0.006	8.971	0.023	0.023	0.000	0.000	0.000
173	A	203	PHE	0	0.009	-0.006	8.992	0.039	0.039	0.000	0.000	0.000
174	A	204	ASN	0	0.020	0.004	9.223	0.161	0.161	0.000	0.000	0.000
175	A	205	ASN	0	0.057	0.008	9.151	-0.067	-0.067	0.000	0.000	0.000
176	A	206	GLN	0	0.018	0.024	10.878	-0.078	-0.078	0.000	0.000	0.000
177	A	207	THR	0	-0.063	-0.032	14.144	-0.046	-0.046	0.000	0.000	0.000
178	A	208	PHE	0	0.019	-0.003	12.761	-0.005	-0.005	0.000	0.000	0.000
179	A	209	GLN	0	0.001	-0.008	14.229	-0.059	-0.059	0.000	0.000	0.000
180	A	210	TYR	0	0.030	-0.012	13.472	0.031	0.031	0.000	0.000	0.000
181	A	211	PHE	0	-0.013	0.000	11.090	0.000	0.000	0.000	0.000	0.000
182	A	212	ALA	0	0.053	0.024	15.168	-0.005	-0.005	0.000	0.000	0.000
183	A	213	TYR	0	-0.015	0.000	17.944	0.005	0.005	0.000	0.000	0.000
184	A	214	THR	0	-0.020	-0.001	21.012	0.008	0.008	0.000	0.000	0.000
185	A	215	GLU	-1	-0.709	-0.827	23.708	-0.048	-0.048	0.000	0.000	0.000
186	A	216	PRO	0	0.043	0.008	27.267	0.004	0.004	0.000	0.000	0.000
187	A	217	GLY	0	0.028	0.027	29.668	0.004	0.004	0.000	0.000	0.000
188	A	218	ASN	0	0.029	0.030	24.691	-0.002	-0.002	0.000	0.000	0.000
189	A	219	SER	0	-0.024	0.009	25.754	0.004	0.004	0.000	0.000	0.000
190	A	220	GLY	0	0.044	0.013	26.128	0.000	0.000	0.000	0.000	0.000
191	A	221	SER	0	-0.003	-0.042	23.209	0.000	0.000	0.000	0.000	0.000
192	A	222	GLY	0	0.015	0.016	22.760	0.006	0.006	0.000	0.000	0.000
193	A	223	ILE	0	-0.020	-0.006	16.160	-0.011	-0.011	0.000	0.000	0.000
194	A	224	PHE	0	0.004	-0.014	18.294	0.015	0.015	0.000	0.000	0.000
195	A	225	ASN	0	0.027	-0.011	13.943	-0.034	-0.034	0.000	0.000	0.000
196	A	226	LEU	0	0.032	0.002	11.156	-0.005	-0.005	0.000	0.000	0.000
197	A	227	HIS	0	-0.016	0.010	15.347	-0.017	-0.017	0.000	0.000	0.000
198	A	228	GLY	0	-0.023	-0.008	18.151	0.002	0.002	0.000	0.000	0.000
199	A	229	GLU	-1	-0.840	-0.911	18.012	0.098	0.098	0.000	0.000	0.000
200	A	230	LEU	0	-0.079	-0.022	18.855	-0.005	-0.005	0.000	0.000	0.000
201	A	231	VAL	0	0.039	-0.006	15.072	0.011	0.011	0.000	0.000	0.000
202	A	232	GLY	0	0.025	0.000	18.148	0.018	0.018	0.000	0.000	0.000
203	A	233	ILE	0	-0.039	0.002	19.595	-0.011	-0.011	0.000	0.000	0.000
204	A	234	HIS	0	0.052	0.053	21.302	0.006	0.006	0.000	0.000	0.000
205	A	235	SER	0	-0.042	-0.026	22.174	0.004	0.004	0.000	0.000	0.000
206	A	236	GLY	0	-0.025	-0.029	23.318	-0.003	-0.003	0.000	0.000	0.000
207	A	237	LYS	1	0.856	0.928	22.570	0.061	0.061	0.000	0.000	0.000
208	A	238	GLY	0	0.024	0.012	21.830	0.002	0.002	0.000	0.000	0.000
209	A	239	GLY	0	0.019	0.015	19.960	-0.001	-0.001	0.000	0.000	0.000
210	A	240	GLN	0	-0.005	-0.009	15.145	0.013	0.013	0.000	0.000	0.000
211	A	241	TYR	0	0.023	0.014	13.893	0.006	0.006	0.000	0.000	0.000
212	A	242	GLY	0	-0.011	0.003	18.613	-0.011	-0.011	0.000	0.000	0.000
213	A	243	LEU	0	-0.003	-0.001	14.735	-0.003	-0.003	0.000	0.000	0.000
214	A	244	PRO	0	-0.052	-0.030	18.566	0.015	0.015	0.000	0.000	0.000
215	A	245	PHE	0	0.001	0.016	18.279	0.004	0.004	0.000	0.000	0.000
216	A	246	GLY	0	0.059	0.018	19.159	-0.009	-0.009	0.000	0.000	0.000
217	A	247	ILE	0	-0.072	-0.026	20.055	0.012	0.012	0.000	0.000	0.000
218	A	248	LEU	0	0.019	0.026	13.652	-0.010	-0.010	0.000	0.000	0.000
219	A	249	PHE	0	0.006	-0.019	17.916	0.003	0.003	0.000	0.000	0.000
220	A	250	ASN	0	0.064	0.032	14.399	-0.037	-0.037	0.000	0.000	0.000
221	A	251	ARG	1	0.908	0.958	18.302	-0.095	-0.095	0.000	0.000	0.000
222	A	252	GLN	0	0.014	0.005	20.303	-0.008	-0.008	0.000	0.000	0.000
223	A	253	ILE	0	-0.059	-0.021	22.762	-0.010	-0.010	0.000	0.000	0.000
224	A	254	GLY	0	0.071	0.028	26.497	0.004	0.004	0.000	0.000	0.000
225	A	255	SER	0	0.037	0.015	29.373	-0.001	-0.001	0.000	0.000	0.000
226	A	256	SER	0	-0.030	-0.019	32.659	-0.002	-0.002	0.000	0.000	0.000
227	A	257	TYR	0	0.001	-0.002	29.568	-0.004	-0.004	0.000	0.000	0.000
228	A	258	SER	0	-0.010	0.006	30.047	-0.003	-0.003	0.000	0.000	0.000
229	A	259	THR	0	-0.023	-0.031	31.875	-0.004	-0.004	0.000	0.000	0.000
230	A	260	ASP	-1	-0.875	-0.904	31.797	0.061	0.061	0.000	0.000	0.000
231	A	261	LYS	1	0.879	0.953	33.812	-0.039	-0.039	0.000	0.000	0.000
232	A	262	THR	0	-0.005	-0.015	30.718	0.000	0.000	0.000	0.000	0.000
233	A	263	VAL	0	-0.039	-0.016	26.486	-0.002	-0.002	0.000	0.000	0.000
234	A	264	THR	0	0.039	0.017	25.584	0.007	0.007	0.000	0.000	0.000
235	A	265	THR	0	0.076	0.031	20.746	-0.002	-0.002	0.000	0.000	0.000
236	A	266	LEU	0	-0.023	-0.008	22.636	-0.009	-0.009	0.000	0.000	0.000
237	A	267	ALA	0	0.023	0.025	20.766	-0.009	-0.009	0.000	0.000	0.000
238	A	268	ILE	0	0.030	0.025	22.930	-0.008	-0.008	0.000	0.000	0.000
239	A	269	ASP	-1	-0.735	-0.840	25.781	0.046	0.046	0.000	0.000	0.000
240	A	270	LEU	0	0.022	0.002	24.430	-0.007	-0.007	0.000	0.000	0.000
241	A	271	LYS	1	0.782	0.883	24.029	-0.093	-0.093	0.000	0.000	0.000
242	A	272	ASN	0	0.002	-0.005	28.975	-0.005	-0.005	0.000	0.000	0.000
243	A	273	LYS	1	0.763	0.847	31.263	-0.050	-0.050	0.000	0.000	0.000
244	A	274	ALA	0	0.010	0.013	31.268	-0.004	-0.004	0.000	0.000	0.000
245	A	275	LYS	1	0.970	0.991	31.149	-0.052	-0.052	0.000	0.000	0.000
246	A	276	THR	0	-0.055	-0.028	35.110	-0.002	-0.002	0.000	0.000	0.000
247	A	277	GLN	0	-0.034	0.006	35.812	-0.002	-0.002	0.000	0.000	0.000
248	A	278	GLU	-1	-0.881	-0.930	35.224	0.029	0.029	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:MET)