FMO DATABASE

FMODB ID: 3JG1L

Calculation Name: 5K9X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5K9X

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZVY3

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	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	265
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3599650.12645
FMO2-HF: Nuclear repulsion	3495524.728928
FMO2-HF: Total energy	-104125.397522
FMO2-MP2: Total energy	-104423.887892

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

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.
-2.303	-1.052	-0.019	-0.567	-0.665	0

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.020

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	2	ASN	0	0.051	0.035	3.870	0.195	1.446	-0.019	-0.567	-0.665
4	A	3	ARG	1	0.859	0.900	6.757	0.074	0.074	0.000	0.000	0.000
5	A	4	ILE	0	0.001	0.013	9.715	0.076	0.076	0.000	0.000	0.000
6	A	5	ASP	-1	-0.786	-0.880	8.157	-0.817	-0.817	0.000	0.000	0.000
7	A	6	LYS	1	0.956	0.979	6.938	-1.440	-1.440	0.000	0.000	0.000
8	A	7	THR	0	-0.013	-0.018	10.710	0.036	0.036	0.000	0.000	0.000
9	A	8	LEU	0	-0.011	-0.010	13.652	0.002	0.002	0.000	0.000	0.000
10	A	9	GLU	-1	-0.958	-0.972	9.822	0.229	0.229	0.000	0.000	0.000
11	A	10	LYS	1	0.891	0.948	14.311	-0.330	-0.330	0.000	0.000	0.000
12	A	11	LEU	0	0.009	0.023	16.425	-0.012	-0.012	0.000	0.000	0.000
13	A	12	LYS	1	0.962	0.989	15.932	0.055	0.055	0.000	0.000	0.000
14	A	13	ALA	0	-0.034	-0.017	17.515	-0.009	-0.009	0.000	0.000	0.000
15	A	14	ASN	0	-0.075	-0.044	19.460	-0.008	-0.008	0.000	0.000	0.000
16	A	15	ARG	1	0.870	0.935	22.051	-0.042	-0.042	0.000	0.000	0.000
17	A	16	LYS	1	0.867	0.928	22.500	-0.081	-0.081	0.000	0.000	0.000
18	A	17	LYS	1	0.837	0.909	22.500	0.005	0.005	0.000	0.000	0.000
19	A	18	MET	0	0.016	0.018	19.009	0.008	0.008	0.000	0.000	0.000
20	A	19	LEU	0	-0.036	-0.014	22.109	-0.012	-0.012	0.000	0.000	0.000
21	A	20	SER	0	-0.044	-0.027	21.643	0.014	0.014	0.000	0.000	0.000
22	A	21	PRO	0	0.005	0.002	23.293	-0.008	-0.008	0.000	0.000	0.000
23	A	22	TYR	0	0.066	0.047	24.233	-0.002	-0.002	0.000	0.000	0.000
24	A	23	ILE	0	-0.041	-0.018	26.012	0.006	0.006	0.000	0.000	0.000
25	A	24	THR	0	-0.002	-0.004	26.678	-0.006	-0.006	0.000	0.000	0.000
26	A	25	ALA	0	0.013	-0.001	25.788	0.007	0.007	0.000	0.000	0.000
27	A	26	GLY	0	0.040	-0.001	27.832	-0.003	-0.003	0.000	0.000	0.000
28	A	27	ASP	-1	-0.825	-0.843	31.092	-0.008	-0.008	0.000	0.000	0.000
29	A	28	PRO	0	-0.037	-0.032	32.394	0.003	0.003	0.000	0.000	0.000
30	A	29	TYR	0	0.049	0.003	34.466	-0.001	-0.001	0.000	0.000	0.000
31	A	30	PRO	0	0.060	0.026	31.266	0.002	0.002	0.000	0.000	0.000
32	A	31	GLU	-1	-0.937	-0.966	30.608	0.019	0.019	0.000	0.000	0.000
33	A	32	LEU	0	-0.041	-0.012	32.063	0.006	0.006	0.000	0.000	0.000
34	A	33	THR	0	0.028	0.019	26.112	0.000	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.035	0.009	24.216	0.002	0.002	0.000	0.000	0.000
36	A	35	SER	0	0.011	0.000	26.172	0.008	0.008	0.000	0.000	0.000
37	A	36	LEU	0	0.015	0.008	28.780	0.004	0.004	0.000	0.000	0.000
38	A	37	MET	0	-0.031	0.001	20.778	0.000	0.000	0.000	0.000	0.000
39	A	38	HIS	0	0.018	0.002	21.905	-0.005	-0.005	0.000	0.000	0.000
40	A	39	GLN	0	-0.001	-0.003	25.257	0.013	0.013	0.000	0.000	0.000
41	A	40	LEU	0	0.016	0.003	25.570	0.000	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.037	0.015	21.112	-0.002	-0.002	0.000	0.000	0.000
43	A	42	LYS	1	0.833	0.920	23.816	-0.061	-0.061	0.000	0.000	0.000
44	A	43	SER	0	-0.047	-0.027	26.600	0.001	0.001	0.000	0.000	0.000
45	A	44	GLY	0	-0.021	-0.017	25.472	-0.007	-0.007	0.000	0.000	0.000
46	A	45	ALA	0	-0.034	-0.005	23.025	-0.006	-0.006	0.000	0.000	0.000
47	A	46	ASP	-1	-0.800	-0.883	19.309	0.072	0.072	0.000	0.000	0.000
48	A	47	VAL	0	-0.016	-0.029	16.606	0.013	0.013	0.000	0.000	0.000
49	A	48	LEU	0	0.008	0.013	18.746	-0.004	-0.004	0.000	0.000	0.000
50	A	49	GLU	-1	-0.790	-0.900	19.540	-0.087	-0.087	0.000	0.000	0.000
51	A	50	LEU	0	-0.022	-0.027	21.428	0.011	0.011	0.000	0.000	0.000
52	A	51	GLY	0	0.013	-0.001	22.944	-0.013	-0.013	0.000	0.000	0.000
53	A	52	ILE	0	-0.015	-0.022	21.730	0.009	0.009	0.000	0.000	0.000
54	A	53	PRO	0	-0.016	-0.013	26.068	-0.004	-0.004	0.000	0.000	0.000
55	A	54	PHE	0	0.012	-0.016	29.380	-0.002	-0.002	0.000	0.000	0.000
56	A	55	SER	0	-0.004	-0.005	31.345	0.003	0.003	0.000	0.000	0.000
57	A	56	ASP	-1	-0.767	-0.905	33.070	-0.062	-0.062	0.000	0.000	0.000
58	A	57	PRO	0	-0.085	-0.024	35.045	0.002	0.002	0.000	0.000	0.000
59	A	58	MET	0	0.006	0.005	30.306	0.001	0.001	0.000	0.000	0.000
60	A	59	ALA	0	-0.060	-0.037	32.235	-0.001	-0.001	0.000	0.000	0.000
61	A	60	GLU	-1	-0.881	-0.899	31.146	-0.053	-0.053	0.000	0.000	0.000
62	A	61	GLY	0	-0.017	-0.004	34.375	0.004	0.004	0.000	0.000	0.000
63	A	62	PRO	0	0.073	0.009	36.277	0.001	0.001	0.000	0.000	0.000
64	A	63	VAL	0	-0.072	-0.037	35.288	0.002	0.002	0.000	0.000	0.000
65	A	64	ILE	0	0.055	0.026	30.585	0.004	0.004	0.000	0.000	0.000
66	A	65	GLN	0	-0.024	-0.006	33.886	-0.001	-0.001	0.000	0.000	0.000
67	A	66	ARG	1	0.922	0.954	35.945	0.018	0.018	0.000	0.000	0.000
68	A	67	ALA	0	-0.022	-0.001	33.241	0.003	0.003	0.000	0.000	0.000
69	A	68	MET	0	0.005	0.019	28.686	0.002	0.002	0.000	0.000	0.000
70	A	69	GLU	-1	-0.858	-0.922	33.577	-0.023	-0.023	0.000	0.000	0.000
71	A	70	ARG	1	0.784	0.852	35.629	0.012	0.012	0.000	0.000	0.000
72	A	71	ALA	0	-0.009	0.007	31.890	0.002	0.002	0.000	0.000	0.000
73	A	72	LEU	0	-0.003	-0.012	32.425	0.001	0.001	0.000	0.000	0.000
74	A	73	ALA	0	-0.033	0.003	35.058	0.000	0.000	0.000	0.000	0.000
75	A	74	HIS	0	-0.079	-0.044	34.498	0.003	0.003	0.000	0.000	0.000
76	A	75	SER	0	-0.063	-0.032	34.699	0.001	0.001	0.000	0.000	0.000
77	A	76	ILE	0	-0.017	0.013	28.772	0.000	0.000	0.000	0.000	0.000
78	A	77	HIS	0	-0.025	-0.026	28.868	-0.006	-0.006	0.000	0.000	0.000
79	A	78	CYS	0	0.021	0.000	23.548	0.004	0.004	0.000	0.000	0.000
80	A	79	ASP	-1	-0.781	-0.873	23.823	-0.034	-0.034	0.000	0.000	0.000
81	A	80	ASP	-1	-0.872	-0.929	24.576	-0.003	-0.003	0.000	0.000	0.000
82	A	81	VAL	0	-0.012	-0.014	22.173	0.009	0.009	0.000	0.000	0.000
83	A	82	LEU	0	0.011	0.009	18.590	0.008	0.008	0.000	0.000	0.000
84	A	83	ASN	0	0.008	-0.001	20.685	0.019	0.019	0.000	0.000	0.000
85	A	84	MET	0	-0.028	0.000	23.136	0.013	0.013	0.000	0.000	0.000
86	A	85	VAL	0	-0.006	0.004	17.059	0.014	0.014	0.000	0.000	0.000
87	A	86	ARG	1	0.932	0.962	18.362	0.013	0.013	0.000	0.000	0.000
88	A	87	GLN	0	-0.010	-0.002	19.829	0.022	0.022	0.000	0.000	0.000
89	A	88	PHE	0	-0.006	-0.015	17.955	0.012	0.012	0.000	0.000	0.000
90	A	89	ARG	1	0.769	0.863	13.840	-0.098	-0.098	0.000	0.000	0.000
91	A	90	LYS	1	0.820	0.920	17.847	-0.057	-0.057	0.000	0.000	0.000
92	A	91	THR	0	-0.051	-0.030	20.492	0.011	0.011	0.000	0.000	0.000
93	A	92	ASP	-1	-0.772	-0.840	17.613	0.195	0.195	0.000	0.000	0.000
94	A	93	THR	0	0.004	0.001	13.519	0.008	0.008	0.000	0.000	0.000
95	A	94	GLU	-1	-0.922	-0.948	12.923	0.442	0.442	0.000	0.000	0.000
96	A	95	THR	0	-0.032	-0.041	13.750	-0.010	-0.010	0.000	0.000	0.000
97	A	96	PRO	0	-0.038	-0.011	13.186	-0.011	-0.011	0.000	0.000	0.000
98	A	97	VAL	0	-0.013	-0.004	14.603	0.000	0.000	0.000	0.000	0.000
99	A	98	ILE	0	-0.025	-0.011	15.263	-0.038	-0.038	0.000	0.000	0.000
100	A	99	LEU	0	0.008	0.018	17.735	0.022	0.022	0.000	0.000	0.000
101	A	100	MET	0	-0.014	-0.006	19.935	-0.021	-0.021	0.000	0.000	0.000
102	A	101	GLY	0	0.032	0.009	22.687	0.015	0.015	0.000	0.000	0.000
103	A	102	TYR	0	-0.061	-0.050	24.718	-0.010	-0.010	0.000	0.000	0.000
104	A	103	LEU	0	0.047	0.015	22.965	-0.003	-0.003	0.000	0.000	0.000
105	A	104	ASN	0	0.005	0.001	25.336	-0.002	-0.002	0.000	0.000	0.000
106	A	105	PRO	0	0.005	-0.003	26.153	0.001	0.001	0.000	0.000	0.000
107	A	106	ILE	0	0.000	0.002	20.451	0.001	0.001	0.000	0.000	0.000
108	A	107	GLU	-1	-0.904	-0.914	23.446	-0.111	-0.111	0.000	0.000	0.000
109	A	108	GLN	0	-0.061	-0.039	25.133	0.004	0.004	0.000	0.000	0.000
110	A	109	TYR	0	-0.100	-0.054	21.228	0.001	0.001	0.000	0.000	0.000
111	A	110	GLY	0	0.032	0.024	23.253	0.003	0.003	0.000	0.000	0.000
112	A	111	TYR	0	-0.034	-0.069	19.348	-0.011	-0.011	0.000	0.000	0.000
113	A	112	ASP	-1	-0.813	-0.912	16.295	-0.235	-0.235	0.000	0.000	0.000
114	A	113	LEU	0	0.021	0.020	17.041	-0.006	-0.006	0.000	0.000	0.000
115	A	114	PHE	0	0.030	0.002	18.117	0.010	0.010	0.000	0.000	0.000
116	A	115	ALA	0	-0.018	-0.002	13.895	0.002	0.002	0.000	0.000	0.000
117	A	116	GLN	0	-0.039	-0.027	13.446	-0.020	-0.020	0.000	0.000	0.000
118	A	117	GLN	0	0.013	0.014	14.535	0.036	0.036	0.000	0.000	0.000
119	A	118	ALA	0	0.030	0.008	15.237	0.027	0.027	0.000	0.000	0.000
120	A	119	VAL	0	-0.010	0.001	9.421	0.036	0.036	0.000	0.000	0.000
121	A	120	GLU	-1	-0.906	-0.942	12.241	0.024	0.024	0.000	0.000	0.000
122	A	121	ALA	0	-0.095	-0.042	14.094	0.044	0.044	0.000	0.000	0.000
123	A	122	GLY	0	-0.022	-0.013	12.823	0.040	0.040	0.000	0.000	0.000
124	A	123	VAL	0	-0.016	-0.011	13.750	0.016	0.016	0.000	0.000	0.000
125	A	124	ASP	-1	-0.757	-0.861	10.742	-0.021	-0.021	0.000	0.000	0.000
126	A	125	GLY	0	0.063	0.011	11.335	-0.131	-0.131	0.000	0.000	0.000
127	A	126	THR	0	-0.019	0.017	13.942	0.046	0.046	0.000	0.000	0.000
128	A	127	ILE	0	-0.017	-0.018	17.246	-0.023	-0.023	0.000	0.000	0.000
129	A	128	LEU	0	0.013	0.000	19.603	0.016	0.016	0.000	0.000	0.000
130	A	129	VAL	0	-0.004	-0.010	22.403	-0.005	-0.005	0.000	0.000	0.000
131	A	130	ASP	-1	-0.836	-0.912	25.770	-0.098	-0.098	0.000	0.000	0.000
132	A	131	LEU	0	-0.010	0.008	20.743	-0.001	-0.001	0.000	0.000	0.000
133	A	132	PRO	0	-0.009	0.007	23.882	-0.010	-0.010	0.000	0.000	0.000
134	A	133	PRO	0	0.010	-0.025	22.543	-0.007	-0.007	0.000	0.000	0.000
135	A	134	GLU	-1	-0.786	-0.856	23.232	-0.144	-0.144	0.000	0.000	0.000
136	A	135	GLU	-1	-0.941	-0.970	25.056	-0.111	-0.111	0.000	0.000	0.000
137	A	136	ALA	0	-0.001	0.008	19.991	-0.002	-0.002	0.000	0.000	0.000
138	A	137	ASP	-1	-0.833	-0.892	19.263	-0.252	-0.252	0.000	0.000	0.000
139	A	138	GLY	0	-0.035	-0.026	18.590	-0.024	-0.024	0.000	0.000	0.000
140	A	139	VAL	0	0.050	0.021	17.303	-0.015	-0.015	0.000	0.000	0.000
141	A	140	SER	0	0.001	0.006	14.388	-0.032	-0.032	0.000	0.000	0.000
142	A	141	ARG	1	0.829	0.901	13.631	0.310	0.310	0.000	0.000	0.000
143	A	142	VAL	0	-0.011	0.001	13.269	-0.042	-0.042	0.000	0.000	0.000
144	A	143	TRP	0	0.036	-0.010	12.594	-0.003	-0.003	0.000	0.000	0.000
145	A	144	GLN	0	0.002	0.015	9.244	0.001	0.001	0.000	0.000	0.000
146	A	145	LYS	1	0.794	0.895	8.182	0.124	0.124	0.000	0.000	0.000
147	A	146	HIS	0	-0.039	-0.027	8.591	-0.045	-0.045	0.000	0.000	0.000
148	A	147	GLY	0	-0.008	0.006	6.183	-0.017	-0.017	0.000	0.000	0.000
149	A	148	LEU	0	-0.050	-0.009	6.977	-0.028	-0.028	0.000	0.000	0.000
150	A	149	TYR	0	-0.069	-0.082	6.835	-0.148	-0.148	0.000	0.000	0.000
151	A	150	SER	0	0.019	0.003	11.436	0.074	0.074	0.000	0.000	0.000
152	A	151	ILE	0	-0.045	-0.008	14.887	-0.014	-0.014	0.000	0.000	0.000
153	A	152	TYR	0	0.047	0.021	16.262	0.037	0.037	0.000	0.000	0.000
154	A	153	LEU	0	0.040	0.019	19.992	0.010	0.010	0.000	0.000	0.000
155	A	154	CYS	0	-0.060	-0.023	23.589	-0.004	-0.004	0.000	0.000	0.000
156	A	155	SER	0	0.049	0.030	25.924	0.006	0.006	0.000	0.000	0.000
157	A	156	PRO	0	0.038	0.007	29.568	-0.006	-0.006	0.000	0.000	0.000
158	A	157	THR	0	-0.030	-0.016	32.294	-0.002	-0.002	0.000	0.000	0.000
159	A	158	THR	0	-0.032	0.007	26.118	-0.004	-0.004	0.000	0.000	0.000
160	A	159	SER	0	0.076	0.032	29.599	-0.002	-0.002	0.000	0.000	0.000
161	A	160	ALA	0	0.049	0.006	28.313	-0.008	-0.008	0.000	0.000	0.000
162	A	161	GLU	-1	-0.924	-0.960	27.144	-0.136	-0.136	0.000	0.000	0.000
163	A	162	ARG	1	0.850	0.888	25.400	0.109	0.109	0.000	0.000	0.000
164	A	163	MET	0	-0.015	-0.004	23.669	-0.013	-0.013	0.000	0.000	0.000
165	A	164	ASN	0	-0.058	-0.025	22.582	-0.018	-0.018	0.000	0.000	0.000
166	A	165	TYR	0	0.008	-0.010	19.653	-0.025	-0.025	0.000	0.000	0.000
167	A	166	ILE	0	0.025	-0.003	19.298	-0.030	-0.030	0.000	0.000	0.000
168	A	167	ASN	0	-0.088	-0.064	18.082	-0.035	-0.035	0.000	0.000	0.000
169	A	168	GLN	0	-0.042	-0.002	16.311	0.002	0.002	0.000	0.000	0.000
170	A	169	HIS	0	0.005	0.013	14.641	-0.072	-0.072	0.000	0.000	0.000
171	A	170	ALA	0	-0.015	0.008	14.080	-0.036	-0.036	0.000	0.000	0.000
172	A	171	ASN	0	-0.043	-0.018	9.939	-0.149	-0.149	0.000	0.000	0.000
173	A	172	GLY	0	0.067	0.028	12.139	0.062	0.062	0.000	0.000	0.000
174	A	173	TYR	0	-0.059	-0.049	13.407	0.039	0.039	0.000	0.000	0.000
175	A	174	LEU	0	0.021	0.013	17.173	-0.015	-0.015	0.000	0.000	0.000
176	A	175	TYR	0	0.033	0.013	20.185	0.022	0.022	0.000	0.000	0.000
177	A	176	TYR	0	0.025	-0.005	22.892	-0.001	-0.001	0.000	0.000	0.000
178	A	177	VAL	0	0.030	-0.003	26.279	0.011	0.011	0.000	0.000	0.000
179	A	178	SER	0	-0.014	-0.034	29.294	-0.003	-0.003	0.000	0.000	0.000
180	A	179	LEU	0	0.008	0.028	32.270	0.006	0.006	0.000	0.000	0.000
181	A	187	ALA	0	-0.003	-0.018	42.709	0.000	0.000	0.000	0.000	0.000
182	A	188	LEU	0	0.048	0.038	35.929	0.002	0.002	0.000	0.000	0.000
183	A	189	LYS	1	0.918	0.960	40.503	0.025	0.025	0.000	0.000	0.000
184	A	190	LEU	0	0.075	0.030	35.915	-0.003	-0.003	0.000	0.000	0.000
185	A	191	PRO	0	0.011	-0.006	37.586	-0.002	-0.002	0.000	0.000	0.000
186	A	192	GLU	-1	-0.888	-0.947	38.658	-0.040	-0.040	0.000	0.000	0.000
187	A	193	LEU	0	0.025	0.017	32.473	-0.004	-0.004	0.000	0.000	0.000
188	A	194	LYS	1	0.945	0.985	33.855	0.019	0.019	0.000	0.000	0.000
189	A	195	ALA	0	-0.010	-0.004	33.791	-0.004	-0.004	0.000	0.000	0.000
190	A	196	GLN	0	0.014	0.002	33.914	-0.006	-0.006	0.000	0.000	0.000
191	A	197	TYR	0	-0.021	-0.024	25.322	-0.003	-0.003	0.000	0.000	0.000
192	A	198	LEU	0	0.000	-0.012	29.414	-0.007	-0.007	0.000	0.000	0.000
193	A	199	GLN	0	-0.024	0.000	30.077	-0.003	-0.003	0.000	0.000	0.000
194	A	200	ARG	1	0.857	0.927	26.553	0.099	0.099	0.000	0.000	0.000
195	A	201	LYS	1	0.858	0.903	23.699	0.068	0.068	0.000	0.000	0.000
196	A	202	ALA	0	-0.026	-0.002	25.042	-0.009	-0.009	0.000	0.000	0.000
197	A	203	GLN	0	-0.071	-0.033	26.054	-0.008	-0.008	0.000	0.000	0.000
198	A	204	SER	0	-0.043	-0.020	21.805	-0.015	-0.015	0.000	0.000	0.000
199	A	205	LYS	1	0.919	0.964	17.492	0.205	0.205	0.000	0.000	0.000
200	A	206	LEU	0	-0.018	0.013	14.107	0.014	0.014	0.000	0.000	0.000
201	A	207	PRO	0	-0.029	-0.010	16.897	0.025	0.025	0.000	0.000	0.000
202	A	208	LEU	0	-0.019	0.000	20.085	-0.014	-0.014	0.000	0.000	0.000
203	A	209	MET	0	0.015	0.037	19.236	0.024	0.024	0.000	0.000	0.000
204	A	210	VAL	0	-0.016	-0.007	23.748	-0.006	-0.006	0.000	0.000	0.000
205	A	211	GLY	0	0.057	0.038	26.841	0.007	0.007	0.000	0.000	0.000
206	A	212	PHE	0	-0.026	-0.012	27.621	0.002	0.002	0.000	0.000	0.000
207	A	213	GLY	0	-0.016	-0.014	31.360	0.002	0.002	0.000	0.000	0.000
208	A	214	ILE	0	0.004	0.009	30.091	0.004	0.004	0.000	0.000	0.000
209	A	215	LYS	1	0.959	0.965	33.267	0.020	0.020	0.000	0.000	0.000
210	A	216	THR	0	0.047	0.023	35.946	0.002	0.002	0.000	0.000	0.000
211	A	217	PRO	0	0.063	0.015	34.605	-0.002	-0.002	0.000	0.000	0.000
212	A	218	GLU	-1	-0.914	-0.946	35.179	0.002	0.002	0.000	0.000	0.000
213	A	219	MET	0	-0.045	-0.013	34.998	-0.002	-0.002	0.000	0.000	0.000
214	A	220	ALA	0	0.021	-0.001	31.138	-0.003	-0.003	0.000	0.000	0.000
215	A	221	ALA	0	0.041	0.020	31.563	-0.002	-0.002	0.000	0.000	0.000
216	A	222	GLN	0	0.014	-0.009	33.454	-0.003	-0.003	0.000	0.000	0.000
217	A	223	VAL	0	-0.008	-0.011	29.968	-0.003	-0.003	0.000	0.000	0.000
218	A	224	ALA	0	0.031	0.024	28.853	-0.005	-0.005	0.000	0.000	0.000
219	A	225	GLU	-1	-0.938	-0.956	29.539	-0.002	-0.002	0.000	0.000	0.000
220	A	226	PHE	0	-0.104	-0.063	30.591	0.000	0.000	0.000	0.000	0.000
221	A	227	ALA	0	0.003	0.012	27.306	-0.007	-0.007	0.000	0.000	0.000
222	A	228	ASP	-1	-0.791	-0.870	22.097	-0.069	-0.069	0.000	0.000	0.000
223	A	229	GLY	0	0.026	-0.012	23.259	0.010	0.010	0.000	0.000	0.000
224	A	230	VAL	0	-0.080	-0.029	24.376	-0.008	-0.008	0.000	0.000	0.000
225	A	231	ILE	0	0.026	0.014	22.861	0.005	0.005	0.000	0.000	0.000
226	A	232	VAL	0	-0.066	-0.034	26.165	0.000	0.000	0.000	0.000	0.000
227	A	233	GLY	0	0.035	0.018	28.296	0.000	0.000	0.000	0.000	0.000
228	A	234	ALA	0	0.040	-0.006	29.851	0.000	0.000	0.000	0.000	0.000
229	A	235	ALA	0	-0.033	-0.015	32.903	0.003	0.003	0.000	0.000	0.000
230	A	236	LEU	0	0.058	0.032	29.101	0.003	0.003	0.000	0.000	0.000
231	A	237	ILE	0	0.030	0.037	31.275	0.003	0.003	0.000	0.000	0.000
232	A	238	ASN	0	-0.081	-0.065	33.790	-0.001	-0.001	0.000	0.000	0.000
233	A	239	GLU	-1	-0.871	-0.931	35.286	0.011	0.011	0.000	0.000	0.000
234	A	240	ILE	0	-0.004	0.002	31.495	0.003	0.003	0.000	0.000	0.000
235	A	241	ILE	0	-0.010	-0.011	36.098	0.001	0.001	0.000	0.000	0.000
236	A	242	GLU	-1	-0.888	-0.938	38.610	-0.002	-0.002	0.000	0.000	0.000
237	A	243	ALA	0	-0.028	-0.011	38.868	0.001	0.001	0.000	0.000	0.000
238	A	244	TYR	0	0.008	0.006	38.899	0.002	0.002	0.000	0.000	0.000
239	A	245	GLU	-1	-0.865	-0.951	40.893	0.003	0.003	0.000	0.000	0.000
240	A	246	ALA	0	-0.089	-0.021	43.881	0.000	0.000	0.000	0.000	0.000
241	A	247	LYS	1	0.800	0.894	44.529	-0.005	-0.005	0.000	0.000	0.000
242	A	248	LYS	1	0.934	0.981	42.527	-0.011	-0.011	0.000	0.000	0.000
243	A	249	ASP	-1	-0.763	-0.885	37.336	0.032	0.032	0.000	0.000	0.000
244	A	250	PRO	0	0.031	0.020	35.531	0.001	0.001	0.000	0.000	0.000
245	A	251	LEU	0	0.028	0.028	31.709	0.000	0.000	0.000	0.000	0.000
246	A	252	GLN	0	-0.061	-0.033	33.704	0.002	0.002	0.000	0.000	0.000
247	A	253	ALA	0	-0.015	0.013	36.064	0.001	0.001	0.000	0.000	0.000
248	A	254	SER	0	0.003	-0.023	31.697	0.000	0.000	0.000	0.000	0.000
249	A	255	GLY	0	0.054	0.022	31.364	0.000	0.000	0.000	0.000	0.000
250	A	256	ALA	0	0.003	0.020	32.428	0.002	0.002	0.000	0.000	0.000
251	A	257	LEU	0	0.000	0.018	33.829	0.000	0.000	0.000	0.000	0.000
252	A	258	LEU	0	0.010	-0.003	26.538	-0.003	-0.003	0.000	0.000	0.000
253	A	259	SER	0	0.013	-0.015	30.570	0.004	0.004	0.000	0.000	0.000
254	A	260	SER	0	-0.036	-0.022	31.918	0.001	0.001	0.000	0.000	0.000
255	A	261	MET	0	-0.060	-0.028	30.872	-0.002	-0.002	0.000	0.000	0.000
256	A	262	ARG	1	0.795	0.894	23.729	-0.050	-0.050	0.000	0.000	0.000
257	A	263	GLN	0	-0.025	-0.022	29.694	0.002	0.002	0.000	0.000	0.000
258	A	264	ALA	0	-0.007	0.009	32.594	0.000	0.000	0.000	0.000	0.000
259	A	265	ILE	0	-0.019	-0.016	27.502	-0.003	-0.003	0.000	0.000	0.000
260	A	266	ASP	-1	-0.801	-0.888	27.716	0.054	0.054	0.000	0.000	0.000
261	A	267	ASN	0	-0.071	-0.035	30.258	0.003	0.003	0.000	0.000	0.000
262	A	268	ILE	0	-0.002	0.029	30.778	-0.003	-0.003	0.000	0.000	0.000
263	A	269	GLY	0	-0.030	-0.008	32.347	0.003	0.003	0.000	0.000	0.000
264	A	270	SER	0	-0.089	-0.043	34.347	0.001	0.001	0.000	0.000	0.000
265	A	271	MET	0	-0.008	-0.011	36.865	-0.002	-0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)