FMO DATABASE

FMODB ID: NNNNQ

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	OptAll
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	-3934450.545835
FMO2-HF: Nuclear repulsion	3825316.057332
FMO2-HF: Total energy	-109134.488503
FMO2-MP2: Total energy	-109454.082879

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.
-6.69	-2.784	0.063	-1.972	-1.995	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 : -0.012

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	-0.037	-0.010	3.323	-1.095	1.553	0.011	-1.338	-1.320	-0.001
4	A	-6	HIS	0	-0.020	-0.008	3.475	-1.603	-0.563	0.052	-0.474	-0.618	0.004
5	A	-5	HIS	0	-0.007	0.003	4.928	-0.846	-0.857	-0.001	-0.001	0.014	0.000
6	A	-4	HIS	0	0.022	0.009	5.751	0.200	0.200	0.000	0.000	0.000	0.000
7	A	-3	HIS	0	-0.056	-0.029	7.527	-0.128	-0.128	0.000	0.000	0.000	0.000
8	A	-2	SER	0	0.022	0.017	10.634	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	-1	HIS	0	0.030	0.020	11.914	0.031	0.031	0.000	0.000	0.000	0.000
10	A	0	MET	0	-0.029	-0.005	14.781	0.023	0.023	0.000	0.000	0.000	0.000
11	A	1	VAL	0	0.006	-0.005	16.241	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	2	LYS	1	0.766	0.844	18.287	0.140	0.140	0.000	0.000	0.000	0.000
13	A	3	ASP	-1	-0.869	-0.936	13.269	-0.319	-0.319	0.000	0.000	0.000	0.000
14	A	4	ILE	0	-0.063	-0.020	14.360	-0.059	-0.059	0.000	0.000	0.000	0.000
15	A	5	ILE	0	0.009	0.018	13.017	0.037	0.037	0.000	0.000	0.000	0.000
16	A	6	ILE	0	-0.030	-0.027	16.993	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	7	ALA	0	0.005	0.025	18.543	0.017	0.017	0.000	0.000	0.000	0.000
18	A	8	SER	0	-0.021	-0.028	20.482	0.012	0.012	0.000	0.000	0.000	0.000
19	A	9	PHE	0	0.012	-0.003	22.931	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	10	TYR	0	-0.057	-0.071	25.060	0.003	0.003	0.000	0.000	0.000	0.000
21	A	11	LYS	1	0.835	0.893	27.007	0.110	0.110	0.000	0.000	0.000	0.000
22	A	12	PHE	0	0.008	0.011	29.131	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	13	ILE	0	0.008	-0.016	29.160	0.001	0.001	0.000	0.000	0.000	0.000
24	A	14	PRO	0	-0.002	0.000	32.645	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	15	LEU	0	-0.013	0.016	28.887	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	16	ASN	0	0.004	-0.012	32.644	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	17	ASP	-1	-0.790	-0.867	30.097	-0.086	-0.086	0.000	0.000	0.000	0.000
28	A	18	PHE	0	0.035	0.020	30.192	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	19	ARG	1	0.912	0.942	30.080	0.059	0.059	0.000	0.000	0.000	0.000
30	A	20	SER	0	-0.053	-0.030	30.067	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	21	LEU	0	0.052	0.027	26.019	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	22	ARG	1	0.779	0.853	25.214	0.093	0.093	0.000	0.000	0.000	0.000
33	A	23	GLU	-1	-0.748	-0.840	25.307	-0.113	-0.113	0.000	0.000	0.000	0.000
34	A	24	PRO	0	0.002	0.017	22.421	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	25	ILE	0	0.043	0.034	20.551	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	26	LEU	0	-0.014	-0.011	20.361	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	27	THR	0	-0.054	-0.046	19.872	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	28	LYS	1	0.853	0.904	15.525	0.245	0.245	0.000	0.000	0.000	0.000
39	A	29	MET	0	-0.065	-0.020	16.061	-0.034	-0.034	0.000	0.000	0.000	0.000
40	A	30	HIS	0	-0.002	-0.004	17.003	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	31	GLU	-1	-0.852	-0.904	14.643	-0.261	-0.261	0.000	0.000	0.000	0.000
42	A	32	ILE	0	-0.015	0.013	10.948	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	33	GLY	0	0.024	0.025	12.765	-0.058	-0.058	0.000	0.000	0.000	0.000
44	A	34	ILE	0	-0.061	-0.014	13.501	0.009	0.009	0.000	0.000	0.000	0.000
45	A	35	LYS	1	0.811	0.902	16.624	0.212	0.212	0.000	0.000	0.000	0.000
46	A	36	GLY	0	0.092	0.022	20.180	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	37	THR	0	-0.140	-0.072	22.635	0.020	0.020	0.000	0.000	0.000	0.000
48	A	38	ILE	0	0.046	0.041	21.345	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	39	ILE	0	-0.055	-0.029	25.992	0.008	0.008	0.000	0.000	0.000	0.000
50	A	40	LEU	0	0.037	0.028	26.433	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	41	ALA	0	0.011	-0.013	30.208	0.006	0.006	0.000	0.000	0.000	0.000
52	A	42	HIS	0	0.025	0.006	32.984	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	43	GLU	-1	-0.730	-0.854	34.720	-0.073	-0.073	0.000	0.000	0.000	0.000
54	A	44	GLY	0	0.047	0.041	31.102	0.000	0.000	0.000	0.000	0.000	0.000
55	A	45	VAL	0	-0.025	-0.022	25.456	0.000	0.000	0.000	0.000	0.000	0.000
56	A	46	ASN	0	0.017	-0.010	27.932	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	47	GLY	0	0.021	0.004	25.235	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	48	GLY	0	-0.008	-0.001	23.031	0.004	0.004	0.000	0.000	0.000	0.000
59	A	49	PHE	0	-0.025	-0.020	16.580	0.011	0.011	0.000	0.000	0.000	0.000
60	A	50	ALA	0	0.017	0.010	17.728	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	51	GLY	0	0.045	0.014	14.146	0.006	0.006	0.000	0.000	0.000	0.000
62	A	52	ASN	0	0.048	0.021	7.767	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	53	ARG	1	0.849	0.869	8.876	0.405	0.405	0.000	0.000	0.000	0.000
64	A	54	GLU	-1	-0.859	-0.922	3.811	-3.440	-3.211	0.001	-0.159	-0.071	-0.001
65	A	55	GLN	0	-0.015	-0.018	7.155	0.057	0.057	0.000	0.000	0.000	0.000
66	A	56	MET	0	-0.033	0.000	10.044	0.079	0.079	0.000	0.000	0.000	0.000
67	A	57	ASN	0	-0.003	-0.003	7.319	0.171	0.171	0.000	0.000	0.000	0.000
68	A	58	VAL	0	0.025	0.015	7.488	0.100	0.100	0.000	0.000	0.000	0.000
69	A	59	PHE	0	0.012	-0.004	10.151	0.123	0.123	0.000	0.000	0.000	0.000
70	A	60	TYR	0	-0.057	-0.067	13.409	0.066	0.066	0.000	0.000	0.000	0.000
71	A	61	ASP	-1	-0.939	-0.959	12.065	-0.309	-0.309	0.000	0.000	0.000	0.000
72	A	62	TYR	0	0.033	0.003	13.923	0.058	0.058	0.000	0.000	0.000	0.000
73	A	63	LEU	0	-0.043	-0.015	15.810	0.046	0.046	0.000	0.000	0.000	0.000
74	A	64	ARG	1	0.844	0.923	16.187	0.268	0.268	0.000	0.000	0.000	0.000
75	A	65	SER	0	-0.032	-0.023	17.602	0.025	0.025	0.000	0.000	0.000	0.000
76	A	66	ASP	-1	-0.799	-0.859	19.355	-0.098	-0.098	0.000	0.000	0.000	0.000
77	A	67	SER	0	0.033	0.001	23.071	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	68	ARG	1	0.739	0.814	25.004	0.104	0.104	0.000	0.000	0.000	0.000
79	A	69	PHE	0	-0.013	-0.021	22.544	0.006	0.006	0.000	0.000	0.000	0.000
80	A	70	ALA	0	0.045	0.027	20.857	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	71	ASP	-1	-0.867	-0.900	21.024	-0.132	-0.132	0.000	0.000	0.000	0.000
82	A	72	LEU	0	-0.042	-0.008	21.245	0.004	0.004	0.000	0.000	0.000	0.000
83	A	73	HIS	0	0.044	0.028	21.032	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	74	PHE	0	-0.052	-0.039	17.820	0.006	0.006	0.000	0.000	0.000	0.000
85	A	75	LYS	1	0.835	0.928	20.210	0.113	0.113	0.000	0.000	0.000	0.000
86	A	76	GLU	-1	-0.721	-0.787	16.062	-0.327	-0.327	0.000	0.000	0.000	0.000
87	A	77	THR	0	0.045	0.045	20.673	0.022	0.022	0.000	0.000	0.000	0.000
88	A	78	TYR	0	0.004	-0.036	16.981	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	79	ASP	-1	-0.751	-0.868	19.833	-0.114	-0.114	0.000	0.000	0.000	0.000
90	A	80	ASN	0	-0.049	-0.022	18.808	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	81	LYS	1	0.933	0.969	19.877	0.107	0.107	0.000	0.000	0.000	0.000
92	A	82	ASN	0	0.026	0.008	17.543	0.018	0.018	0.000	0.000	0.000	0.000
93	A	83	PRO	0	0.022	0.016	20.521	0.013	0.013	0.000	0.000	0.000	0.000
94	A	84	PHE	0	0.085	0.041	21.703	0.014	0.014	0.000	0.000	0.000	0.000
95	A	85	ASP	-1	-0.820	-0.870	23.427	-0.116	-0.116	0.000	0.000	0.000	0.000
96	A	86	LYS	1	0.901	0.938	23.066	0.102	0.102	0.000	0.000	0.000	0.000
97	A	87	ALA	0	0.085	0.056	20.854	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	88	LYS	1	0.804	0.898	22.777	0.140	0.140	0.000	0.000	0.000	0.000
99	A	89	VAL	0	0.065	0.036	23.826	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	90	LYS	1	0.798	0.894	26.712	0.102	0.102	0.000	0.000	0.000	0.000
101	A	91	LEU	0	0.011	0.023	30.303	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	92	ARG	1	0.778	0.857	32.973	0.079	0.079	0.000	0.000	0.000	0.000
103	A	93	LYS	1	0.978	0.972	35.767	0.055	0.055	0.000	0.000	0.000	0.000
104	A	94	GLU	-1	-0.743	-0.839	36.930	-0.060	-0.060	0.000	0.000	0.000	0.000
105	A	95	ILE	0	-0.060	-0.030	31.153	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	96	VAL	0	-0.003	-0.005	33.011	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	97	THR	0	-0.065	-0.026	35.683	0.003	0.003	0.000	0.000	0.000	0.000
108	A	98	MET	0	0.026	0.013	39.180	0.000	0.000	0.000	0.000	0.000	0.000
109	A	99	GLY	0	-0.011	-0.012	42.158	0.003	0.003	0.000	0.000	0.000	0.000
110	A	100	VAL	0	-0.031	-0.007	44.561	0.002	0.002	0.000	0.000	0.000	0.000
111	A	101	GLN	0	-0.061	-0.053	44.891	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	102	LYS	1	0.816	0.901	44.115	0.040	0.040	0.000	0.000	0.000	0.000
113	A	103	VAL	0	0.000	0.008	41.859	0.001	0.001	0.000	0.000	0.000	0.000
114	A	104	ASP	-1	-0.820	-0.888	40.323	-0.060	-0.060	0.000	0.000	0.000	0.000
115	A	105	PRO	0	-0.027	-0.022	36.852	0.001	0.001	0.000	0.000	0.000	0.000
116	A	106	SER	0	-0.036	-0.031	38.836	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	107	TYR	0	-0.065	-0.045	39.867	0.002	0.002	0.000	0.000	0.000	0.000
118	A	108	ASN	0	0.019	0.019	38.290	0.005	0.005	0.000	0.000	0.000	0.000
119	A	109	ALA	0	-0.015	0.009	39.737	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	110	GLY	0	-0.010	-0.005	40.458	0.002	0.002	0.000	0.000	0.000	0.000
121	A	111	THR	0	-0.016	-0.013	41.053	0.000	0.000	0.000	0.000	0.000	0.000
122	A	112	TYR	0	-0.071	-0.065	35.937	0.001	0.001	0.000	0.000	0.000	0.000
123	A	113	LEU	0	-0.011	0.012	38.390	0.002	0.002	0.000	0.000	0.000	0.000
124	A	114	SER	0	-0.019	-0.045	35.179	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	115	PRO	0	0.009	-0.002	32.597	0.004	0.004	0.000	0.000	0.000	0.000
126	A	116	GLU	-1	-0.811	-0.918	34.274	-0.069	-0.069	0.000	0.000	0.000	0.000
127	A	117	GLU	-1	-0.860	-0.896	37.896	-0.054	-0.054	0.000	0.000	0.000	0.000
128	A	118	TRP	0	-0.019	-0.011	38.612	0.003	0.003	0.000	0.000	0.000	0.000
129	A	119	HIS	0	0.016	0.012	39.177	0.001	0.001	0.000	0.000	0.000	0.000
130	A	120	GLN	0	-0.007	0.012	41.116	0.004	0.004	0.000	0.000	0.000	0.000
131	A	121	PHE	0	-0.034	-0.020	43.758	0.002	0.002	0.000	0.000	0.000	0.000
132	A	122	ILE	0	-0.031	-0.026	41.989	0.002	0.002	0.000	0.000	0.000	0.000
133	A	123	GLN	0	-0.051	-0.028	44.559	0.003	0.003	0.000	0.000	0.000	0.000
134	A	124	ASP	-1	-0.812	-0.882	47.937	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	125	PRO	0	-0.011	-0.009	50.671	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	126	ASN	0	-0.109	-0.064	52.849	0.001	0.001	0.000	0.000	0.000	0.000
137	A	127	VAL	0	-0.059	-0.022	47.187	0.000	0.000	0.000	0.000	0.000	0.000
138	A	128	ILE	0	0.002	0.000	49.729	0.000	0.000	0.000	0.000	0.000	0.000
139	A	129	LEU	0	-0.009	0.007	43.247	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	130	LEU	0	-0.027	-0.009	45.424	0.001	0.001	0.000	0.000	0.000	0.000
141	A	131	ASP	-1	-0.690	-0.820	40.678	-0.063	-0.063	0.000	0.000	0.000	0.000
142	A	132	THR	0	-0.071	-0.066	39.750	0.001	0.001	0.000	0.000	0.000	0.000
143	A	133	ARG	1	0.635	0.779	36.679	0.063	0.063	0.000	0.000	0.000	0.000
144	A	134	ASN	0	0.036	0.006	38.802	0.003	0.003	0.000	0.000	0.000	0.000
145	A	135	ASP	-1	-0.781	-0.902	41.570	-0.052	-0.052	0.000	0.000	0.000	0.000
146	A	136	TYR	0	-0.033	-0.016	36.905	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	137	GLU	-1	-0.819	-0.906	36.116	-0.078	-0.078	0.000	0.000	0.000	0.000
148	A	138	TYR	0	-0.032	-0.028	38.977	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	139	GLU	-1	-0.865	-0.941	41.901	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	140	LEU	0	-0.071	-0.025	36.820	0.000	0.000	0.000	0.000	0.000	0.000
151	A	141	GLY	0	0.004	0.002	39.482	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	142	THR	0	0.031	0.012	39.849	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	143	PHE	0	-0.007	0.005	36.886	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	144	LYS	1	0.904	0.941	41.877	0.043	0.043	0.000	0.000	0.000	0.000
155	A	145	ASN	0	-0.044	-0.036	45.082	0.001	0.001	0.000	0.000	0.000	0.000
156	A	146	ALA	0	-0.015	0.014	44.271	0.001	0.001	0.000	0.000	0.000	0.000
157	A	147	ILE	0	-0.010	0.001	46.323	0.001	0.001	0.000	0.000	0.000	0.000
158	A	148	ASN	0	0.039	0.017	45.921	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	149	PRO	0	-0.072	-0.045	44.351	0.002	0.002	0.000	0.000	0.000	0.000
160	A	150	ASP	-1	-0.961	-0.976	47.085	-0.039	-0.039	0.000	0.000	0.000	0.000
161	A	151	ILE	0	-0.042	-0.017	43.644	0.001	0.001	0.000	0.000	0.000	0.000
162	A	152	GLU	-1	-0.883	-0.930	44.286	-0.047	-0.047	0.000	0.000	0.000	0.000
163	A	153	ASN	0	-0.093	-0.072	41.404	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	154	PHE	0	0.035	-0.004	39.402	0.001	0.001	0.000	0.000	0.000	0.000
165	A	155	ARG	1	0.808	0.909	41.080	0.056	0.056	0.000	0.000	0.000	0.000
166	A	156	GLU	-1	-0.747	-0.861	44.086	-0.048	-0.048	0.000	0.000	0.000	0.000
167	A	157	PHE	0	0.032	0.013	44.170	0.002	0.002	0.000	0.000	0.000	0.000
168	A	158	PRO	0	-0.001	-0.012	45.287	0.002	0.002	0.000	0.000	0.000	0.000
169	A	159	ASP	-1	-0.891	-0.944	48.288	-0.038	-0.038	0.000	0.000	0.000	0.000
170	A	160	TYR	0	-0.003	0.009	48.623	0.002	0.002	0.000	0.000	0.000	0.000
171	A	161	VAL	0	0.038	0.010	48.146	0.001	0.001	0.000	0.000	0.000	0.000
172	A	162	GLN	0	-0.027	-0.019	51.043	0.001	0.001	0.000	0.000	0.000	0.000
173	A	163	ARG	1	0.908	0.953	54.053	0.035	0.035	0.000	0.000	0.000	0.000
174	A	164	ASN	0	-0.032	-0.003	52.532	0.002	0.002	0.000	0.000	0.000	0.000
175	A	165	LEU	0	0.037	0.029	49.773	0.000	0.000	0.000	0.000	0.000	0.000
176	A	166	ILE	0	-0.015	0.008	54.007	0.000	0.000	0.000	0.000	0.000	0.000
177	A	167	ASP	-1	-0.867	-0.916	56.200	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	168	LYS	1	0.794	0.860	54.564	0.033	0.033	0.000	0.000	0.000	0.000
179	A	169	LYS	1	0.862	0.940	53.738	0.032	0.032	0.000	0.000	0.000	0.000
180	A	170	ASP	-1	-0.800	-0.877	53.862	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	171	LYS	1	0.808	0.888	53.829	0.031	0.031	0.000	0.000	0.000	0.000
182	A	172	LYS	1	0.898	0.946	49.791	0.035	0.035	0.000	0.000	0.000	0.000
183	A	173	ILE	0	-0.021	-0.008	46.834	0.000	0.000	0.000	0.000	0.000	0.000
184	A	174	ALA	0	0.009	0.018	43.896	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	175	MET	0	0.004	0.043	41.812	0.000	0.000	0.000	0.000	0.000	0.000
186	A	176	PHE	0	0.090	0.021	37.910	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	177	CYS	0	-0.093	-0.020	35.312	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	178	THR	0	0.046	0.010	31.554	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	179	GLY	0	0.020	0.015	30.077	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	180	GLY	0	0.064	0.029	30.469	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	181	ILE	0	-0.029	-0.028	30.995	0.006	0.006	0.000	0.000	0.000	0.000
192	A	182	ARG	1	0.800	0.872	33.535	0.076	0.076	0.000	0.000	0.000	0.000
193	A	183	CYS	0	0.048	0.067	36.939	0.002	0.002	0.000	0.000	0.000	0.000
194	A	184	GLU	-1	-0.737	-0.790	34.276	-0.075	-0.075	0.000	0.000	0.000	0.000
195	A	185	LYS	1	0.831	0.892	37.289	0.072	0.072	0.000	0.000	0.000	0.000
196	A	186	THR	0	-0.002	-0.045	40.405	0.002	0.002	0.000	0.000	0.000	0.000
197	A	187	THR	0	0.004	-0.016	40.973	0.004	0.004	0.000	0.000	0.000	0.000
198	A	188	ALA	0	0.057	0.043	41.650	0.003	0.003	0.000	0.000	0.000	0.000
199	A	189	TYR	0	-0.056	-0.040	43.555	0.003	0.003	0.000	0.000	0.000	0.000
200	A	190	MET	0	-0.004	-0.007	46.092	0.002	0.002	0.000	0.000	0.000	0.000
201	A	191	LYS	1	0.845	0.925	46.229	0.044	0.044	0.000	0.000	0.000	0.000
202	A	192	GLU	-1	-0.836	-0.901	47.752	-0.040	-0.040	0.000	0.000	0.000	0.000
203	A	193	LEU	0	-0.068	-0.027	49.584	0.002	0.002	0.000	0.000	0.000	0.000
204	A	194	GLY	0	-0.002	0.004	51.463	0.002	0.002	0.000	0.000	0.000	0.000
205	A	195	PHE	0	-0.029	-0.018	49.816	0.001	0.001	0.000	0.000	0.000	0.000
206	A	196	GLU	-1	-0.852	-0.931	50.130	-0.038	-0.038	0.000	0.000	0.000	0.000
207	A	197	HIS	0	-0.046	-0.019	49.186	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	198	VAL	0	0.005	0.011	45.641	0.000	0.000	0.000	0.000	0.000	0.000
209	A	199	TYR	0	0.010	-0.001	42.899	0.000	0.000	0.000	0.000	0.000	0.000
210	A	200	GLN	0	-0.046	-0.034	38.161	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	201	LEU	0	0.005	0.017	35.135	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	202	HIS	0	0.003	-0.005	29.870	0.001	0.001	0.000	0.000	0.000	0.000
213	A	203	ASP	-1	-0.844	-0.910	28.579	-0.115	-0.115	0.000	0.000	0.000	0.000
214	A	204	GLY	0	-0.038	-0.020	30.582	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	205	ILE	0	0.018	-0.001	32.813	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	206	LEU	0	-0.029	-0.016	27.230	0.000	0.000	0.000	0.000	0.000	0.000
217	A	207	ASN	0	0.017	0.004	29.122	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	208	TYR	0	-0.006	-0.005	30.087	0.002	0.002	0.000	0.000	0.000	0.000
219	A	209	LEU	0	-0.053	-0.027	31.094	0.002	0.002	0.000	0.000	0.000	0.000
220	A	210	GLU	-1	-0.952	-0.965	25.399	-0.126	-0.126	0.000	0.000	0.000	0.000
221	A	211	SER	0	-0.058	-0.025	29.014	0.000	0.000	0.000	0.000	0.000	0.000
222	A	212	ILE	0	-0.046	-0.018	31.479	0.005	0.005	0.000	0.000	0.000	0.000
223	A	213	PRO	0	0.021	0.026	34.103	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	214	GLU	-1	-0.802	-0.918	34.691	-0.062	-0.062	0.000	0.000	0.000	0.000
225	A	215	SER	0	-0.071	-0.042	36.460	0.002	0.002	0.000	0.000	0.000	0.000
226	A	216	GLU	-1	-0.954	-0.980	38.871	-0.048	-0.048	0.000	0.000	0.000	0.000
227	A	217	SER	0	-0.053	-0.030	36.962	0.001	0.001	0.000	0.000	0.000	0.000
228	A	218	LEU	0	0.046	0.020	39.005	0.002	0.002	0.000	0.000	0.000	0.000
229	A	219	TRP	0	-0.044	-0.002	36.766	0.000	0.000	0.000	0.000	0.000	0.000
230	A	220	GLU	-1	-0.829	-0.912	39.382	-0.043	-0.043	0.000	0.000	0.000	0.000
231	A	221	GLY	0	0.009	0.004	39.818	0.000	0.000	0.000	0.000	0.000	0.000
232	A	222	LYS	1	0.878	0.931	35.577	0.058	0.058	0.000	0.000	0.000	0.000
233	A	223	CYS	0	0.025	0.021	32.695	0.002	0.002	0.000	0.000	0.000	0.000
234	A	224	PHE	0	0.043	0.016	32.853	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	225	VAL	0	-0.023	-0.010	28.535	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	226	PHE	0	0.030	0.015	29.852	0.001	0.001	0.000	0.000	0.000	0.000
237	A	227	ASP	-1	-0.813	-0.909	26.050	-0.142	-0.142	0.000	0.000	0.000	0.000
238	A	228	ASP	-1	-0.791	-0.884	26.473	-0.099	-0.099	0.000	0.000	0.000	0.000
239	A	229	ARG	1	0.841	0.870	24.477	0.150	0.150	0.000	0.000	0.000	0.000
240	A	230	VAL	0	-0.040	0.001	28.794	0.007	0.007	0.000	0.000	0.000	0.000
241	A	231	ALA	0	-0.019	-0.023	31.827	0.002	0.002	0.000	0.000	0.000	0.000
242	A	232	VAL	0	-0.018	0.001	27.729	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	233	ASP	-1	-0.820	-0.927	30.760	-0.077	-0.077	0.000	0.000	0.000	0.000
244	A	234	GLN	0	0.044	0.027	31.822	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	235	LYS	1	0.798	0.887	29.210	0.070	0.070	0.000	0.000	0.000	0.000
246	A	236	LEU	0	-0.019	0.004	26.661	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	237	ASP	-1	-0.798	-0.873	25.696	-0.127	-0.127	0.000	0.000	0.000	0.000
248	A	238	ARG	1	0.699	0.816	24.826	0.121	0.121	0.000	0.000	0.000	0.000
249	A	239	VAL	0	-0.032	-0.011	28.408	0.006	0.006	0.000	0.000	0.000	0.000
250	A	240	TYR	0	-0.001	0.011	30.627	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	241	PRO	0	-0.021	-0.032	32.816	0.003	0.003	0.000	0.000	0.000	0.000
252	A	242	GLN	0	-0.034	-0.010	30.382	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	243	LEU	0	0.021	0.018	33.372	0.005	0.005	0.000	0.000	0.000	0.000
254	A	244	PRO	0	0.035	0.010	34.868	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	245	GLN	0	-0.019	-0.014	30.211	0.001	0.001	0.000	0.000	0.000	0.000
256	A	246	ASP	-1	-0.936	-0.964	35.417	-0.056	-0.056	0.000	0.000	0.000	0.000
257	A	247	TYR	0	-0.052	-0.029	30.646	0.002	0.002	0.000	0.000	0.000	0.000
258	A	248	LYS	1	0.984	1.006	36.135	0.064	0.064	0.000	0.000	0.000	0.000
259	A	249	TYR	0	-0.026	-0.033	28.101	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	250	GLU	-1	-0.831	-0.913	29.063	-0.117	-0.117	0.000	0.000	0.000	0.000
261	A	251	ARG	1	0.861	0.918	26.315	0.140	0.140	0.000	0.000	0.000	0.000
262	A	252	GLU	-1	-0.814	-0.864	32.451	-0.075	-0.075	0.000	0.000	0.000	0.000
263	A	253	GLN	0	-0.051	-0.033	34.620	0.008	0.008	0.000	0.000	0.000	0.000
264	A	254	LYS	1	0.870	0.992	31.747	0.098	0.098	0.000	0.000	0.000	0.000

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