FMO DATABASE

FMODB ID: G5551

Calculation Name: 4F67-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F67

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZRP2

Base Structure: X-ray

Registration Date: 2023-09-21

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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3934114.001137
FMO2-HF: Nuclear repulsion	3824981.480434
FMO2-HF: Total energy	-109132.520703
FMO2-MP2: Total energy	-109452.133516

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:-9:GLY)

Summations of interaction energy for fragment #1(A:-9:GLY)

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.
-2.56	0.384	0.002	-1.307	-1.639	-0.002

Interaction energy analysis for fragmet #1(A:-9:GLY)

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 : -0.013

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	-7	HIS	0	-0.012	0.017	3.643	-1.474	0.946	-0.009	-1.093	-1.318	-0.004
4	A	-6	HIS	0	-0.019	-0.014	3.823	-1.318	-0.794	0.011	-0.214	-0.321	0.002
5	A	-5	HIS	0	0.013	0.010	6.591	-0.046	-0.046	0.000	0.000	0.000	0.000
6	A	-4	HIS	0	0.018	0.001	7.306	0.147	0.147	0.000	0.000	0.000	0.000
7	A	-3	HIS	0	-0.071	-0.032	9.218	-0.127	-0.127	0.000	0.000	0.000	0.000
8	A	-2	SER	0	0.035	0.029	11.872	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	-1	HIS	0	0.048	0.034	12.754	0.037	0.037	0.000	0.000	0.000	0.000
10	A	0	MET	0	-0.059	-0.026	15.312	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	1	VAL	0	0.038	0.004	17.093	0.014	0.014	0.000	0.000	0.000	0.000
12	A	2	LYS	1	0.847	0.929	19.604	0.005	0.005	0.000	0.000	0.000	0.000
13	A	3	ASP	-1	-0.867	-0.932	14.407	0.059	0.059	0.000	0.000	0.000	0.000
14	A	4	ILE	0	-0.065	-0.030	14.997	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	5	ILE	0	-0.001	0.004	13.870	0.002	0.002	0.000	0.000	0.000	0.000
16	A	6	ILE	0	-0.016	-0.015	17.684	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	7	ALA	0	0.008	0.017	19.502	0.003	0.003	0.000	0.000	0.000	0.000
18	A	8	SER	0	-0.043	-0.033	21.425	0.010	0.010	0.000	0.000	0.000	0.000
19	A	9	PHE	0	0.020	0.001	23.606	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	10	TYR	0	-0.051	-0.077	25.862	0.004	0.004	0.000	0.000	0.000	0.000
21	A	11	LYS	1	0.852	0.919	27.178	0.118	0.118	0.000	0.000	0.000	0.000
22	A	12	PHE	0	0.020	0.020	29.639	0.000	0.000	0.000	0.000	0.000	0.000
23	A	13	ILE	0	-0.003	-0.017	29.146	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	14	PRO	0	0.008	0.002	32.637	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	15	LEU	0	-0.033	0.000	28.873	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	16	ASN	0	0.034	0.006	32.439	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	17	ASP	-1	-0.822	-0.887	29.609	-0.099	-0.099	0.000	0.000	0.000	0.000
28	A	18	PHE	0	0.071	0.035	30.226	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	19	ARG	1	0.891	0.936	30.099	0.060	0.060	0.000	0.000	0.000	0.000
30	A	20	SER	0	-0.076	-0.048	29.757	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	21	LEU	0	0.086	0.041	25.612	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	22	ARG	1	0.900	0.943	25.115	0.073	0.073	0.000	0.000	0.000	0.000
33	A	23	GLU	-1	-0.932	-0.967	25.199	-0.102	-0.102	0.000	0.000	0.000	0.000
34	A	24	PRO	0	0.011	0.015	22.220	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	25	ILE	0	0.046	0.025	20.665	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	26	LEU	0	-0.017	-0.028	20.443	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	27	THR	0	-0.023	-0.008	19.268	0.002	0.002	0.000	0.000	0.000	0.000
38	A	28	LYS	1	0.862	0.926	15.034	0.279	0.279	0.000	0.000	0.000	0.000
39	A	29	MET	0	-0.052	-0.016	16.283	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	30	HIS	0	-0.015	-0.012	17.704	0.002	0.002	0.000	0.000	0.000	0.000
41	A	31	GLU	-1	-0.890	-0.925	14.507	-0.265	-0.265	0.000	0.000	0.000	0.000
42	A	32	ILE	0	-0.022	0.002	11.773	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	33	GLY	0	0.019	0.019	13.338	0.013	0.013	0.000	0.000	0.000	0.000
44	A	34	ILE	0	-0.064	-0.012	14.538	0.024	0.024	0.000	0.000	0.000	0.000
45	A	35	LYS	1	0.883	0.953	17.622	0.057	0.057	0.000	0.000	0.000	0.000
46	A	36	GLY	0	0.074	0.012	21.197	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	37	THR	0	-0.073	-0.038	23.807	0.005	0.005	0.000	0.000	0.000	0.000
48	A	38	ILE	0	0.012	0.010	21.736	0.000	0.000	0.000	0.000	0.000	0.000
49	A	39	ILE	0	-0.056	-0.032	26.298	0.005	0.005	0.000	0.000	0.000	0.000
50	A	40	LEU	0	0.026	0.009	26.698	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	41	ALA	0	0.014	-0.007	30.370	0.007	0.007	0.000	0.000	0.000	0.000
52	A	42	HIS	0	0.029	0.004	32.973	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	43	GLU	-1	-0.741	-0.850	34.875	-0.063	-0.063	0.000	0.000	0.000	0.000
54	A	44	GLY	0	0.045	0.038	31.272	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	45	VAL	0	-0.036	-0.021	25.743	0.000	0.000	0.000	0.000	0.000	0.000
56	A	46	ASN	0	0.056	0.014	28.254	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	47	GLY	0	-0.010	0.001	25.679	0.000	0.000	0.000	0.000	0.000	0.000
58	A	48	GLY	0	-0.029	-0.006	24.431	0.001	0.001	0.000	0.000	0.000	0.000
59	A	49	PHE	0	-0.026	-0.020	17.557	0.005	0.005	0.000	0.000	0.000	0.000
60	A	50	ALA	0	0.022	0.015	18.812	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	51	GLY	0	0.036	0.014	15.195	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	52	ASN	0	0.086	0.054	10.529	-0.099	-0.099	0.000	0.000	0.000	0.000
63	A	53	ARG	1	0.881	0.878	9.570	0.210	0.210	0.000	0.000	0.000	0.000
64	A	54	GLU	-1	-0.885	-0.943	5.263	0.273	0.273	0.000	0.000	0.000	0.000
65	A	55	GLN	0	-0.013	-0.003	8.061	-0.129	-0.129	0.000	0.000	0.000	0.000
66	A	56	MET	0	-0.040	-0.010	11.105	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	57	ASN	0	-0.017	-0.011	7.599	0.166	0.166	0.000	0.000	0.000	0.000
68	A	58	VAL	0	0.013	0.013	7.900	0.039	0.039	0.000	0.000	0.000	0.000
69	A	59	PHE	0	0.018	-0.003	10.430	0.094	0.094	0.000	0.000	0.000	0.000
70	A	60	TYR	0	-0.053	-0.065	13.999	0.057	0.057	0.000	0.000	0.000	0.000
71	A	61	ASP	-1	-0.931	-0.957	12.202	-0.432	-0.432	0.000	0.000	0.000	0.000
72	A	62	TYR	0	0.040	0.015	14.126	0.057	0.057	0.000	0.000	0.000	0.000
73	A	63	LEU	0	-0.047	-0.010	15.729	0.044	0.044	0.000	0.000	0.000	0.000
74	A	64	ARG	1	0.847	0.918	16.582	0.276	0.276	0.000	0.000	0.000	0.000
75	A	65	SER	0	-0.034	-0.021	16.971	0.018	0.018	0.000	0.000	0.000	0.000
76	A	66	ASP	-1	-0.795	-0.864	18.911	-0.124	-0.124	0.000	0.000	0.000	0.000
77	A	67	SER	0	0.028	0.004	22.600	0.004	0.004	0.000	0.000	0.000	0.000
78	A	68	ARG	1	0.764	0.843	24.502	0.122	0.122	0.000	0.000	0.000	0.000
79	A	69	PHE	0	-0.052	-0.042	22.559	0.013	0.013	0.000	0.000	0.000	0.000
80	A	70	ALA	0	0.047	0.025	21.251	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	71	ASP	-1	-0.878	-0.918	21.346	-0.143	-0.143	0.000	0.000	0.000	0.000
82	A	72	LEU	0	-0.036	0.000	21.711	0.011	0.011	0.000	0.000	0.000	0.000
83	A	73	HIS	0	0.060	0.027	21.809	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	74	PHE	0	-0.062	-0.037	18.444	0.009	0.009	0.000	0.000	0.000	0.000
85	A	75	LYS	1	0.885	0.955	21.154	0.086	0.086	0.000	0.000	0.000	0.000
86	A	76	GLU	-1	-0.728	-0.808	17.066	-0.199	-0.199	0.000	0.000	0.000	0.000
87	A	77	THR	0	0.039	0.044	21.555	0.014	0.014	0.000	0.000	0.000	0.000
88	A	78	TYR	0	0.017	-0.021	17.540	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	79	ASP	-1	-0.782	-0.878	20.447	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	80	ASN	0	-0.032	-0.015	19.995	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	81	LYS	1	0.952	0.980	20.765	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	82	ASN	0	0.032	-0.001	18.617	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	83	PRO	0	-0.023	0.005	21.528	0.007	0.007	0.000	0.000	0.000	0.000
94	A	84	PHE	0	0.100	0.046	22.531	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	85	ASP	-1	-0.853	-0.924	24.135	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	86	LYS	1	0.857	0.907	23.890	0.051	0.051	0.000	0.000	0.000	0.000
97	A	87	ALA	0	0.065	0.055	21.583	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	88	LYS	1	0.852	0.924	23.646	0.063	0.063	0.000	0.000	0.000	0.000
99	A	89	VAL	0	0.117	0.069	24.581	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	90	LYS	1	0.855	0.930	27.348	0.069	0.069	0.000	0.000	0.000	0.000
101	A	91	LEU	0	0.031	0.035	30.872	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	92	ARG	1	0.826	0.919	33.206	0.062	0.062	0.000	0.000	0.000	0.000
103	A	93	LYS	1	0.968	0.965	35.956	0.042	0.042	0.000	0.000	0.000	0.000
104	A	94	GLU	-1	-0.763	-0.857	37.417	-0.047	-0.047	0.000	0.000	0.000	0.000
105	A	95	ILE	0	-0.064	-0.033	31.739	0.000	0.000	0.000	0.000	0.000	0.000
106	A	96	VAL	0	-0.006	-0.014	33.807	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	97	THR	0	-0.047	-0.023	36.465	0.000	0.000	0.000	0.000	0.000	0.000
108	A	98	MET	0	0.013	0.017	39.906	0.002	0.002	0.000	0.000	0.000	0.000
109	A	99	GLY	0	-0.017	-0.011	42.844	0.002	0.002	0.000	0.000	0.000	0.000
110	A	100	VAL	0	-0.026	-0.002	44.598	0.002	0.002	0.000	0.000	0.000	0.000
111	A	101	GLN	0	-0.041	-0.034	44.684	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	102	LYS	1	0.955	0.978	44.358	0.034	0.034	0.000	0.000	0.000	0.000
113	A	103	VAL	0	0.017	0.013	42.188	0.001	0.001	0.000	0.000	0.000	0.000
114	A	104	ASP	-1	-0.859	-0.940	40.808	-0.057	-0.057	0.000	0.000	0.000	0.000
115	A	105	PRO	0	-0.015	-0.015	37.626	0.001	0.001	0.000	0.000	0.000	0.000
116	A	106	SER	0	-0.033	-0.001	38.813	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	107	TYR	0	-0.041	-0.029	39.941	0.003	0.003	0.000	0.000	0.000	0.000
118	A	108	ASN	0	0.058	0.038	38.882	0.005	0.005	0.000	0.000	0.000	0.000
119	A	109	ALA	0	-0.040	-0.003	40.475	0.000	0.000	0.000	0.000	0.000	0.000
120	A	110	GLY	0	0.004	0.001	41.215	0.002	0.002	0.000	0.000	0.000	0.000
121	A	111	THR	0	-0.034	-0.029	41.704	0.002	0.002	0.000	0.000	0.000	0.000
122	A	112	TYR	0	-0.069	-0.066	36.511	0.002	0.002	0.000	0.000	0.000	0.000
123	A	113	LEU	0	-0.015	0.008	39.287	0.001	0.001	0.000	0.000	0.000	0.000
124	A	114	SER	0	0.003	-0.002	35.563	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	115	PRO	0	0.053	0.013	33.073	0.003	0.003	0.000	0.000	0.000	0.000
126	A	116	GLU	-1	-0.837	-0.927	34.685	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	117	GLU	-1	-0.917	-0.954	38.518	-0.042	-0.042	0.000	0.000	0.000	0.000
128	A	118	TRP	0	0.000	-0.008	39.241	0.002	0.002	0.000	0.000	0.000	0.000
129	A	119	HIS	0	0.070	0.056	39.874	0.001	0.001	0.000	0.000	0.000	0.000
130	A	120	GLN	0	-0.017	0.006	41.747	0.003	0.003	0.000	0.000	0.000	0.000
131	A	121	PHE	0	-0.024	-0.011	44.351	0.002	0.002	0.000	0.000	0.000	0.000
132	A	122	ILE	0	-0.004	-0.017	42.693	0.001	0.001	0.000	0.000	0.000	0.000
133	A	123	GLN	0	-0.089	-0.043	44.787	0.003	0.003	0.000	0.000	0.000	0.000
134	A	124	ASP	-1	-0.900	-0.938	48.317	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	125	PRO	0	-0.013	-0.012	51.260	0.000	0.000	0.000	0.000	0.000	0.000
136	A	126	ASN	0	-0.072	-0.043	53.420	0.001	0.001	0.000	0.000	0.000	0.000
137	A	127	VAL	0	-0.085	-0.026	47.940	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	128	ILE	0	-0.017	-0.007	50.269	0.001	0.001	0.000	0.000	0.000	0.000
139	A	129	LEU	0	0.006	0.017	43.863	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	130	LEU	0	-0.009	-0.012	46.104	0.001	0.001	0.000	0.000	0.000	0.000
141	A	131	ASP	-1	-0.690	-0.814	41.525	-0.034	-0.034	0.000	0.000	0.000	0.000
142	A	132	THR	0	-0.074	-0.062	40.555	0.000	0.000	0.000	0.000	0.000	0.000
143	A	133	ARG	1	0.654	0.785	37.160	0.031	0.031	0.000	0.000	0.000	0.000
144	A	134	ASN	0	-0.009	-0.017	39.810	0.001	0.001	0.000	0.000	0.000	0.000
145	A	135	ASP	-1	-0.763	-0.880	42.379	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	136	TYR	0	0.004	-0.014	37.841	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	137	GLU	-1	-0.794	-0.886	37.041	-0.039	-0.039	0.000	0.000	0.000	0.000
148	A	138	TYR	0	-0.024	-0.029	39.902	0.001	0.001	0.000	0.000	0.000	0.000
149	A	139	GLU	-1	-0.911	-0.958	42.768	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	140	LEU	0	-0.099	-0.039	37.291	0.002	0.002	0.000	0.000	0.000	0.000
151	A	141	GLY	0	0.022	0.013	39.893	0.002	0.002	0.000	0.000	0.000	0.000
152	A	142	THR	0	0.028	0.010	40.724	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	143	PHE	0	-0.021	0.005	37.668	0.000	0.000	0.000	0.000	0.000	0.000
154	A	144	LYS	1	1.044	1.020	42.624	0.017	0.017	0.000	0.000	0.000	0.000
155	A	145	ASN	0	-0.059	-0.042	45.776	0.000	0.000	0.000	0.000	0.000	0.000
156	A	146	ALA	0	-0.023	0.007	44.843	0.000	0.000	0.000	0.000	0.000	0.000
157	A	147	ILE	0	-0.003	0.004	46.926	0.001	0.001	0.000	0.000	0.000	0.000
158	A	148	ASN	0	0.060	0.017	46.806	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	149	PRO	0	-0.091	-0.045	45.798	0.001	0.001	0.000	0.000	0.000	0.000
160	A	150	ASP	-1	-0.959	-0.977	47.810	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	151	ILE	0	-0.037	-0.005	43.948	0.000	0.000	0.000	0.000	0.000	0.000
162	A	152	GLU	-1	-0.873	-0.934	45.245	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	153	ASN	0	-0.120	-0.066	42.589	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	154	PHE	0	0.073	0.009	40.258	0.000	0.000	0.000	0.000	0.000	0.000
165	A	155	ARG	1	0.903	0.953	42.242	0.036	0.036	0.000	0.000	0.000	0.000
166	A	156	GLU	-1	-0.828	-0.916	45.045	-0.026	-0.026	0.000	0.000	0.000	0.000
167	A	157	PHE	0	0.014	0.007	45.130	0.001	0.001	0.000	0.000	0.000	0.000
168	A	158	PRO	0	0.006	-0.008	46.284	0.001	0.001	0.000	0.000	0.000	0.000
169	A	159	ASP	-1	-0.868	-0.933	49.341	-0.025	-0.025	0.000	0.000	0.000	0.000
170	A	160	TYR	0	-0.020	0.008	49.672	0.002	0.002	0.000	0.000	0.000	0.000
171	A	161	VAL	0	0.024	0.001	49.168	0.001	0.001	0.000	0.000	0.000	0.000
172	A	162	GLN	0	-0.047	-0.038	52.031	0.000	0.000	0.000	0.000	0.000	0.000
173	A	163	ARG	1	0.962	0.978	55.034	0.020	0.020	0.000	0.000	0.000	0.000
174	A	164	ASN	0	-0.051	-0.010	53.667	0.002	0.002	0.000	0.000	0.000	0.000
175	A	165	LEU	0	0.011	-0.001	50.479	0.001	0.001	0.000	0.000	0.000	0.000
176	A	166	ILE	0	-0.020	0.012	54.942	0.000	0.000	0.000	0.000	0.000	0.000
177	A	167	ASP	-1	-0.890	-0.926	57.016	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	168	LYS	1	0.808	0.879	55.449	0.021	0.021	0.000	0.000	0.000	0.000
179	A	169	LYS	1	0.925	0.968	54.629	0.025	0.025	0.000	0.000	0.000	0.000
180	A	170	ASP	-1	-0.895	-0.937	54.715	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	171	LYS	1	0.903	0.954	54.521	0.021	0.021	0.000	0.000	0.000	0.000
182	A	172	LYS	1	0.963	0.985	50.346	0.024	0.024	0.000	0.000	0.000	0.000
183	A	173	ILE	0	-0.010	0.005	47.492	0.001	0.001	0.000	0.000	0.000	0.000
184	A	174	ALA	0	0.017	0.018	44.467	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	175	MET	0	-0.020	0.029	42.582	0.001	0.001	0.000	0.000	0.000	0.000
186	A	176	PHE	0	0.088	0.028	38.608	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	177	CYS	0	-0.061	0.000	36.315	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	178	THR	0	0.068	0.025	31.603	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	179	GLY	0	0.004	0.005	30.842	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	180	GLY	0	0.091	0.026	31.559	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	181	ILE	0	-0.037	-0.018	31.854	0.002	0.002	0.000	0.000	0.000	0.000
192	A	182	ARG	1	0.772	0.843	34.563	0.045	0.045	0.000	0.000	0.000	0.000
193	A	183	CYS	0	0.029	0.041	37.924	0.002	0.002	0.000	0.000	0.000	0.000
194	A	184	GLU	-1	-0.730	-0.772	34.890	-0.065	-0.065	0.000	0.000	0.000	0.000
195	A	185	LYS	1	0.799	0.873	37.820	0.057	0.057	0.000	0.000	0.000	0.000
196	A	186	THR	0	0.005	-0.037	40.920	0.001	0.001	0.000	0.000	0.000	0.000
197	A	187	THR	0	-0.001	-0.018	41.686	0.003	0.003	0.000	0.000	0.000	0.000
198	A	188	ALA	0	0.041	0.035	42.170	0.002	0.002	0.000	0.000	0.000	0.000
199	A	189	TYR	0	-0.031	-0.015	44.085	0.002	0.002	0.000	0.000	0.000	0.000
200	A	190	MET	0	0.001	-0.006	46.538	0.001	0.001	0.000	0.000	0.000	0.000
201	A	191	LYS	1	0.930	0.970	46.858	0.037	0.037	0.000	0.000	0.000	0.000
202	A	192	GLU	-1	-0.966	-0.978	48.293	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	193	LEU	0	-0.073	-0.027	50.003	0.002	0.002	0.000	0.000	0.000	0.000
204	A	194	GLY	0	-0.017	-0.011	52.105	0.002	0.002	0.000	0.000	0.000	0.000
205	A	195	PHE	0	-0.065	-0.029	50.475	0.001	0.001	0.000	0.000	0.000	0.000
206	A	196	GLU	-1	-0.884	-0.961	50.940	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	197	HIS	0	-0.100	-0.036	49.958	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	198	VAL	0	-0.014	0.004	46.393	0.001	0.001	0.000	0.000	0.000	0.000
209	A	199	TYR	0	0.005	-0.007	43.532	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	200	GLN	0	-0.030	-0.021	38.689	0.000	0.000	0.000	0.000	0.000	0.000
211	A	201	LEU	0	0.003	0.014	35.906	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	202	HIS	0	0.018	0.010	31.265	0.001	0.001	0.000	0.000	0.000	0.000
213	A	203	ASP	-1	-0.869	-0.925	29.739	-0.085	-0.085	0.000	0.000	0.000	0.000
214	A	204	GLY	0	-0.068	-0.043	31.576	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	205	ILE	0	0.029	-0.002	33.735	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	206	LEU	0	-0.043	-0.028	28.053	0.001	0.001	0.000	0.000	0.000	0.000
217	A	207	ASN	0	0.008	-0.004	29.832	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	208	TYR	0	-0.008	-0.033	30.843	0.002	0.002	0.000	0.000	0.000	0.000
219	A	209	LEU	0	-0.065	-0.040	31.637	0.002	0.002	0.000	0.000	0.000	0.000
220	A	210	GLU	-1	-0.965	-0.970	26.607	-0.058	-0.058	0.000	0.000	0.000	0.000
221	A	211	SER	0	-0.029	-0.007	29.745	0.000	0.000	0.000	0.000	0.000	0.000
222	A	212	ILE	0	-0.066	-0.022	31.982	0.002	0.002	0.000	0.000	0.000	0.000
223	A	213	PRO	0	0.031	0.027	34.576	0.001	0.001	0.000	0.000	0.000	0.000
224	A	214	GLU	-1	-0.865	-0.961	35.201	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	215	SER	0	-0.074	-0.048	36.826	0.001	0.001	0.000	0.000	0.000	0.000
226	A	216	GLU	-1	-0.988	-0.993	39.296	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	217	SER	0	-0.033	-0.005	37.596	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	218	LEU	0	0.009	-0.005	39.644	0.002	0.002	0.000	0.000	0.000	0.000
229	A	219	TRP	0	-0.068	-0.024	37.329	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	220	GLU	-1	-0.908	-0.959	39.978	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	221	GLY	0	-0.007	-0.004	40.284	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	222	LYS	1	0.903	0.939	35.768	0.010	0.010	0.000	0.000	0.000	0.000
233	A	223	CYS	0	0.013	0.016	33.300	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	224	PHE	0	0.027	0.011	33.491	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	225	VAL	0	-0.041	-0.024	29.264	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	226	PHE	0	-0.037	-0.013	30.940	0.002	0.002	0.000	0.000	0.000	0.000
237	A	227	ASP	-1	-0.789	-0.897	27.180	-0.054	-0.054	0.000	0.000	0.000	0.000
238	A	228	ASP	-1	-0.830	-0.917	27.432	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	229	ARG	1	0.742	0.837	25.512	0.057	0.057	0.000	0.000	0.000	0.000
240	A	230	VAL	0	-0.017	0.008	29.472	0.004	0.004	0.000	0.000	0.000	0.000
241	A	231	ALA	0	-0.023	-0.022	32.411	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	232	VAL	0	-0.024	0.001	28.295	0.002	0.002	0.000	0.000	0.000	0.000
243	A	233	ASP	-1	-0.815	-0.917	31.336	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	234	GLN	0	0.060	0.016	32.108	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	235	LYS	1	0.900	0.964	29.395	0.008	0.008	0.000	0.000	0.000	0.000
246	A	236	LEU	0	-0.034	-0.012	27.196	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	237	ASP	-1	-0.901	-0.940	26.657	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	238	ARG	1	0.747	0.847	25.409	0.012	0.012	0.000	0.000	0.000	0.000
249	A	239	VAL	0	-0.010	0.001	29.094	0.005	0.005	0.000	0.000	0.000	0.000
250	A	240	TYR	0	-0.023	0.006	31.559	0.003	0.003	0.000	0.000	0.000	0.000
251	A	241	PRO	0	-0.006	-0.035	33.534	0.000	0.000	0.000	0.000	0.000	0.000
252	A	242	GLN	0	-0.023	-0.001	31.101	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	243	LEU	0	0.008	0.012	34.086	0.001	0.001	0.000	0.000	0.000	0.000
254	A	244	PRO	0	0.056	0.010	35.529	0.000	0.000	0.000	0.000	0.000	0.000
255	A	245	GLN	0	-0.017	-0.013	30.839	0.000	0.000	0.000	0.000	0.000	0.000
256	A	246	ASP	-1	-0.988	-0.974	36.006	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	247	TYR	0	-0.063	-0.019	31.769	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	248	LYS	1	1.022	1.010	37.281	0.025	0.025	0.000	0.000	0.000	0.000
259	A	249	TYR	0	0.055	0.010	28.639	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	250	GLU	-1	-0.875	-0.936	29.068	-0.069	-0.069	0.000	0.000	0.000	0.000
261	A	251	ARG	1	0.885	0.934	27.166	0.082	0.082	0.000	0.000	0.000	0.000
262	A	252	GLU	-1	-0.942	-0.979	33.178	-0.055	-0.055	0.000	0.000	0.000	0.000
263	A	253	GLN	0	-0.054	-0.031	35.273	0.004	0.004	0.000	0.000	0.000	0.000
264	A	254	LYS	1	0.913	1.014	32.695	0.059	0.059	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-9:GLY)