FMO DATABASE

FMODB ID: 1NRRZ

Calculation Name: 3GKU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GKU

Chain ID: A

ChEMBL ID:

UniProt ID: D0VX24

Base Structure: X-ray

Registration Date: 2023-09-24

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2077219.715356
FMO2-HF: Nuclear repulsion	1993833.327264
FMO2-HF: Total energy	-83386.388092
FMO2-MP2: Total energy	-83628.937386

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-16.541	-20.959	23.069	-8.635	-10.016	0.029

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	MET	0	-0.030	-0.032	2.375	-7.548	-4.033	3.361	-2.708	-4.168	-0.031
4	A	4	VAL	0	0.039	0.053	4.235	0.653	0.818	0.000	-0.039	-0.127	0.000
5	A	5	THR	0	0.000	-0.011	8.001	0.034	0.034	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.036	0.001	10.411	0.159	0.159	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.028	-0.020	13.343	0.045	0.045	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.009	-0.003	16.798	0.028	0.028	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.950	0.967	20.069	0.201	0.201	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.002	-0.018	21.245	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.070	0.008	15.646	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.926	-0.945	17.138	-0.124	-0.124	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.767	-0.862	19.065	-0.229	-0.229	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.028	-0.007	15.214	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.033	0.010	13.653	-0.057	-0.057	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.031	-0.033	15.113	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.871	0.938	16.809	0.463	0.463	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.031	0.012	11.449	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.024	-0.011	13.010	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.018	0.005	14.924	0.029	0.029	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.895	-0.962	12.814	-0.697	-0.697	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.005	0.001	8.073	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.069	-0.025	11.833	0.144	0.144	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.037	-0.019	11.397	0.090	0.090	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.011	-0.018	14.086	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.023	0.003	14.626	0.017	0.017	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.836	-0.887	15.129	0.305	0.305	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.856	0.915	12.558	-0.254	-0.254	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.045	0.048	9.712	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.036	-0.032	6.573	0.460	0.460	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.022	-0.010	7.147	-0.346	-0.346	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.794	-0.869	7.024	-1.249	-1.249	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.021	-0.027	9.676	-0.114	-0.114	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.024	-0.005	10.937	0.023	0.023	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.796	-0.891	13.366	-0.253	-0.253	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.846	0.910	17.031	0.250	0.250	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.032	0.027	19.476	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.041	-0.027	22.285	0.028	0.028	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.000	-0.022	26.041	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.048	0.031	29.395	0.009	0.009	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.059	-0.020	33.087	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.019	0.028	36.115	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.068	0.023	36.972	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.015	-0.011	31.385	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.044	0.039	31.630	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.096	-0.054	27.447	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.870	0.929	23.363	0.237	0.237	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.010	0.024	20.418	0.024	0.024	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.031	0.020	18.009	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.046	-0.025	13.491	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.025	-0.007	11.305	0.053	0.053	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.873	0.927	6.649	1.669	1.669	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.009	-0.014	7.007	0.327	0.327	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.846	0.913	2.240	-17.299	-25.686	19.707	-5.845	-5.474	0.060
55	A	55	ARG	1	0.890	0.932	5.528	0.648	0.648	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.826	0.922	6.287	-0.423	-0.423	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.880	-0.940	5.062	5.826	6.115	0.001	-0.043	-0.247	0.000
58	A	58	THR	0	-0.049	-0.044	7.473	-0.438	-0.438	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.021	-0.013	9.977	0.163	0.163	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.086	0.019	11.581	0.057	0.057	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.778	-0.870	6.693	1.295	1.295	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.927	0.975	8.640	-1.693	-1.693	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.022	-0.011	10.044	-0.110	-0.110	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.006	-0.003	9.571	-0.082	-0.082	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.832	-0.900	7.587	0.902	0.902	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.011	-0.017	9.647	-0.152	-0.152	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.018	-0.021	13.055	-0.104	-0.104	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.897	-0.949	9.444	0.658	0.658	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.073	-0.040	9.818	-0.190	-0.190	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.037	-0.027	12.627	-0.077	-0.077	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.007	-0.034	15.681	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.884	-0.929	13.353	0.158	0.158	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.008	0.000	15.448	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.144	-0.071	17.712	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.093	-0.044	18.973	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.079	-0.032	18.667	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.040	0.023	16.863	0.027	0.027	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.070	-0.049	16.616	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.873	-0.936	15.984	0.324	0.324	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.035	-0.024	13.125	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.060	-0.021	14.748	0.017	0.017	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.003	-0.031	14.020	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.933	-0.940	16.814	0.259	0.259	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.076	-0.097	16.342	0.027	0.027	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.001	0.007	18.833	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.786	-0.883	18.146	0.436	0.436	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.066	-0.050	21.411	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.904	-0.930	25.262	0.194	0.194	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.787	0.901	20.644	-0.361	-0.361	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.810	-0.872	22.822	0.266	0.266	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.029	-0.009	15.283	0.022	0.022	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.024	0.001	20.285	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.033	0.013	16.950	0.010	0.010	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.030	-0.025	19.555	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.025	0.029	18.281	0.024	0.024	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.845	0.909	20.339	-0.253	-0.253	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.139	0.075	20.576	0.019	0.019	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.917	-0.968	22.156	0.135	0.135	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.794	-0.885	21.469	0.161	0.161	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.036	-0.019	21.688	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.008	0.007	24.423	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.027	0.012	26.223	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.008	0.021	25.435	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.034	-0.040	29.281	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.021	0.010	32.131	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.965	0.962	29.972	-0.129	-0.129	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.873	0.973	27.097	-0.149	-0.149	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.001	0.018	28.231	0.012	0.012	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.019	0.002	29.361	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.012	-0.016	25.252	0.012	0.012	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.055	0.044	23.776	0.020	0.020	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.836	-0.911	24.616	0.235	0.235	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.077	-0.055	25.585	0.009	0.009	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.037	0.020	19.786	0.017	0.017	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.013	0.020	20.691	0.040	0.040	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.022	-0.015	22.040	0.026	0.026	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.012	0.003	20.058	0.019	0.019	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.060	0.033	15.680	0.044	0.044	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.011	-0.002	17.715	0.041	0.041	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.033	-0.011	19.966	0.018	0.018	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.011	0.000	13.746	0.026	0.026	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.021	0.012	14.642	0.094	0.094	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.026	-0.023	16.180	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.894	0.961	15.650	-0.720	-0.720	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.088	-0.056	13.490	0.129	0.129	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.028	-0.030	15.323	0.063	0.063	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.016	-0.007	18.061	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.843	-0.892	21.005	0.307	0.307	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.003	0.004	21.442	0.033	0.033	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.017	0.010	18.380	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.861	0.917	21.644	-0.294	-0.294	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.003	0.013	18.728	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.767	0.853	21.646	-0.284	-0.284	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.002	0.015	19.744	0.018	0.018	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.829	-0.939	22.962	0.181	0.181	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.004	0.000	23.343	0.016	0.016	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.795	-0.886	24.857	0.184	0.184	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.019	-0.009	27.002	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.008	-0.004	28.749	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.782	0.864	26.986	-0.231	-0.231	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.875	-0.904	31.559	0.129	0.129	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.933	0.963	29.560	-0.160	-0.160	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.841	0.916	33.884	-0.132	-0.132	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.847	0.908	35.891	-0.123	-0.123	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.885	-0.933	37.868	0.097	0.097	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.020	-0.030	38.110	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.009	-0.001	38.128	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.806	-0.902	41.594	0.101	0.101	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.058	-0.024	43.517	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.023	-0.006	42.431	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.015	0.006	45.656	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.935	0.951	46.335	-0.087	-0.087	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.014	0.010	48.044	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.035	-0.028	48.759	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.053	0.036	51.396	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.015	0.013	53.436	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.981	0.987	50.636	-0.066	-0.066	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.008	0.030	54.389	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.826	0.907	56.144	-0.062	-0.062	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.922	0.966	59.072	-0.048	-0.048	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.021	-0.041	58.386	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.869	0.940	60.775	-0.047	-0.047	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.929	0.971	55.283	-0.054	-0.054	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.039	-0.038	55.053	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.014	-0.018	50.411	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.008	0.012	48.519	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.053	-0.029	44.596	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.819	-0.927	40.405	0.094	0.094	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.043	-0.030	40.025	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.040	0.007	38.117	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	ASN	0	0.081	0.055	34.367	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.056	0.001	35.734	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.010	0.013	31.822	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.805	-0.883	35.078	0.133	0.133	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.831	0.890	38.205	-0.123	-0.123	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.953	0.977	39.334	-0.127	-0.127	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.001	0.011	36.793	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.002	0.005	41.313	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.040	-0.044	44.125	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.006	0.001	43.680	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.018	-0.005	44.935	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.026	-0.019	46.678	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.024	0.007	47.639	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.006	0.004	50.632	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.754	-0.863	53.690	0.059	0.059	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.904	0.936	55.436	-0.062	-0.062	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.009	0.004	58.375	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.031	-0.006	53.654	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.011	-0.005	54.317	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.006	0.003	49.450	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.886	0.931	49.604	-0.070	-0.070	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.005	-0.004	45.082	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.803	-0.889	46.928	0.072	0.072	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.063	0.041	46.361	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.863	-0.938	43.926	0.095	0.095	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.808	-0.884	37.701	0.122	0.122	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.029	-0.010	36.558	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.003	-0.021	38.650	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.829	0.933	41.512	-0.099	-0.099	0.000	0.000	0.000	0.000
200	A	200	HIS	0	0.041	0.022	41.871	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.003	-0.005	44.235	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.014	0.007	46.783	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.014	0.003	48.576	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.001	0.006	52.565	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.014	0.006	56.388	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.834	0.925	56.302	-0.062	-0.062	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.949	0.963	60.337	-0.054	-0.054	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.916	-0.942	63.504	0.051	0.051	0.000	0.000	0.000	0.000

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