FMO DATABASE

FMODB ID: 6YVJZ

Calculation Name: 3CKF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CKF

Chain ID: A

ChEMBL ID:

UniProt ID: Q45040

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	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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2225103.237201
FMO2-HF: Nuclear repulsion	2144239.890942
FMO2-HF: Total energy	-80863.346258
FMO2-MP2: Total energy	-81103.074225

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:28:ASN)

Summations of interaction energy for fragment #1(A:28:ASN)

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.
1.195	4.946	0.162	-1.813	-2.1	0.002

Interaction energy analysis for fragmet #1(A:28:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.014

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	30	VAL	0	-0.035	-0.017	3.716	2.280	4.720	0.012	-1.313	-1.139	0.001
4	A	31	SER	0	0.000	0.010	6.409	-0.554	-0.554	0.000	0.000	0.000	0.000
5	A	32	VAL	0	-0.024	-0.008	8.836	-0.192	-0.192	0.000	0.000	0.000	0.000
6	A	33	ASP	-1	-0.806	-0.892	12.279	1.161	1.161	0.000	0.000	0.000	0.000
7	A	34	LEU	0	-0.004	-0.002	15.239	-0.113	-0.113	0.000	0.000	0.000	0.000
8	A	35	PRO	0	0.012	0.002	18.293	0.017	0.017	0.000	0.000	0.000	0.000
9	A	36	GLY	0	0.009	-0.005	21.676	0.006	0.006	0.000	0.000	0.000	0.000
10	A	37	SER	0	-0.069	-0.026	19.698	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	38	MET	0	-0.002	0.026	17.691	0.064	0.064	0.000	0.000	0.000	0.000
12	A	39	LYS	1	0.819	0.874	12.388	-1.259	-1.259	0.000	0.000	0.000	0.000
13	A	40	VAL	0	-0.013	0.004	12.054	-0.110	-0.110	0.000	0.000	0.000	0.000
14	A	41	LEU	0	-0.015	0.000	5.821	0.412	0.412	0.000	0.000	0.000	0.000
15	A	42	VAL	0	0.024	0.017	8.634	-0.451	-0.451	0.000	0.000	0.000	0.000
16	A	43	SER	0	0.014	-0.007	5.000	0.607	0.607	0.000	0.000	0.000	0.000
17	A	44	LYS	1	0.926	0.952	2.672	0.499	1.644	0.151	-0.488	-0.809	0.001
18	A	45	SER	0	-0.064	-0.048	4.687	0.517	0.683	-0.001	-0.012	-0.152	0.000
19	A	46	SER	0	0.025	0.042	6.560	-0.357	-0.357	0.000	0.000	0.000	0.000
20	A	47	ASN	0	0.003	-0.021	9.010	-0.194	-0.194	0.000	0.000	0.000	0.000
21	A	48	ALA	0	-0.004	-0.016	10.473	0.131	0.131	0.000	0.000	0.000	0.000
22	A	49	ASP	-1	-0.890	-0.921	13.763	-0.652	-0.652	0.000	0.000	0.000	0.000
23	A	50	GLY	0	-0.034	-0.015	13.739	0.103	0.103	0.000	0.000	0.000	0.000
24	A	51	LYS	1	0.839	0.908	13.548	0.465	0.465	0.000	0.000	0.000	0.000
25	A	52	TYR	0	-0.008	-0.003	8.636	-0.283	-0.283	0.000	0.000	0.000	0.000
26	A	53	ASP	-1	-0.882	-0.941	7.611	-1.593	-1.593	0.000	0.000	0.000	0.000
27	A	54	LEU	0	-0.040	-0.027	9.252	0.081	0.081	0.000	0.000	0.000	0.000
28	A	55	ILE	0	0.012	0.000	8.779	-0.078	-0.078	0.000	0.000	0.000	0.000
29	A	56	ALA	0	0.033	0.003	11.283	0.261	0.261	0.000	0.000	0.000	0.000
30	A	57	THR	0	-0.015	-0.004	13.767	-0.079	-0.079	0.000	0.000	0.000	0.000
31	A	58	VAL	0	-0.030	-0.025	15.917	0.040	0.040	0.000	0.000	0.000	0.000
32	A	59	ASP	-1	-0.839	-0.909	19.427	0.271	0.271	0.000	0.000	0.000	0.000
33	A	60	ALA	0	-0.041	-0.021	20.209	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	61	LEU	0	-0.022	0.005	20.025	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	62	GLU	-1	-0.841	-0.916	12.245	0.764	0.764	0.000	0.000	0.000	0.000
36	A	63	LEU	0	-0.065	-0.022	15.794	-0.099	-0.099	0.000	0.000	0.000	0.000
37	A	64	SER	0	0.002	-0.009	13.482	0.042	0.042	0.000	0.000	0.000	0.000
38	A	65	GLY	0	0.029	0.009	13.402	0.016	0.016	0.000	0.000	0.000	0.000
39	A	66	THR	0	-0.012	0.006	12.271	-0.088	-0.088	0.000	0.000	0.000	0.000
40	A	67	SER	0	-0.024	-0.017	13.610	0.100	0.100	0.000	0.000	0.000	0.000
41	A	68	ASP	-1	-0.850	-0.911	14.422	-0.386	-0.386	0.000	0.000	0.000	0.000
42	A	69	LYS	1	0.802	0.908	15.336	0.117	0.117	0.000	0.000	0.000	0.000
43	A	70	ASN	0	0.027	0.010	10.893	0.034	0.034	0.000	0.000	0.000	0.000
44	A	71	ASN	0	-0.003	0.014	11.548	0.054	0.054	0.000	0.000	0.000	0.000
45	A	72	GLY	0	0.056	0.018	13.015	0.133	0.133	0.000	0.000	0.000	0.000
46	A	73	SER	0	-0.019	-0.011	13.830	0.006	0.006	0.000	0.000	0.000	0.000
47	A	74	GLY	0	0.041	0.022	16.255	-0.087	-0.087	0.000	0.000	0.000	0.000
48	A	75	VAL	0	-0.041	-0.025	17.772	0.058	0.058	0.000	0.000	0.000	0.000
49	A	76	LEU	0	-0.018	0.005	13.853	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	77	GLU	-1	-0.851	-0.932	17.700	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	78	GLY	0	0.073	0.031	18.433	0.006	0.006	0.000	0.000	0.000	0.000
52	A	79	VAL	0	-0.066	-0.032	20.667	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	80	LYS	1	0.896	0.965	23.158	-0.128	-0.128	0.000	0.000	0.000	0.000
54	A	81	ALA	0	0.043	0.013	25.335	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	82	ASP	-1	-0.862	-0.904	27.168	0.112	0.112	0.000	0.000	0.000	0.000
56	A	83	ALA	0	0.007	-0.006	28.165	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	84	SER	0	-0.039	-0.047	28.068	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	85	LYS	1	0.856	0.928	25.867	0.024	0.024	0.000	0.000	0.000	0.000
59	A	86	VAL	0	-0.021	-0.014	22.554	0.009	0.009	0.000	0.000	0.000	0.000
60	A	87	LYS	1	0.847	0.930	22.189	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	88	LEU	0	0.015	0.009	17.486	0.024	0.024	0.000	0.000	0.000	0.000
62	A	89	THR	0	-0.005	0.000	20.369	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	90	ILE	0	-0.005	0.005	16.616	0.036	0.036	0.000	0.000	0.000	0.000
64	A	91	SER	0	-0.002	-0.029	20.442	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	92	ASP	-1	-0.792	-0.919	20.560	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	93	ASP	-1	-0.856	-0.905	20.541	0.118	0.118	0.000	0.000	0.000	0.000
67	A	94	LEU	0	-0.042	-0.018	16.907	0.036	0.036	0.000	0.000	0.000	0.000
68	A	95	GLY	0	-0.002	0.012	21.018	0.037	0.037	0.000	0.000	0.000	0.000
69	A	96	GLN	0	-0.029	-0.033	23.832	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	97	THR	0	0.020	0.011	20.142	0.015	0.015	0.000	0.000	0.000	0.000
71	A	98	THR	0	-0.036	-0.021	23.180	0.000	0.000	0.000	0.000	0.000	0.000
72	A	99	LEU	0	0.018	0.017	21.919	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	100	GLU	-1	-0.873	-0.944	24.732	0.047	0.047	0.000	0.000	0.000	0.000
74	A	101	VAL	0	0.010	0.007	25.989	0.006	0.006	0.000	0.000	0.000	0.000
75	A	102	PHE	0	0.012	-0.004	27.393	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	103	LYS	1	0.930	0.954	30.262	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	104	SER	0	0.071	0.039	30.154	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	105	ASP	-1	-0.792	-0.861	30.559	0.001	0.001	0.000	0.000	0.000	0.000
79	A	106	GLY	0	0.010	0.002	30.236	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	107	SER	0	-0.081	-0.053	30.959	0.001	0.001	0.000	0.000	0.000	0.000
81	A	108	THR	0	-0.024	-0.018	34.125	0.001	0.001	0.000	0.000	0.000	0.000
82	A	109	LEU	0	0.009	0.019	30.547	0.005	0.005	0.000	0.000	0.000	0.000
83	A	110	VAL	0	-0.029	-0.018	32.457	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	111	SER	0	-0.026	-0.032	30.345	0.005	0.005	0.000	0.000	0.000	0.000
85	A	112	LYS	1	0.851	0.922	29.127	-0.079	-0.079	0.000	0.000	0.000	0.000
86	A	113	LYS	1	0.802	0.899	24.738	-0.288	-0.288	0.000	0.000	0.000	0.000
87	A	114	VAL	0	0.016	0.009	26.849	0.008	0.008	0.000	0.000	0.000	0.000
88	A	115	THR	0	-0.003	0.001	23.927	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	116	ARG	1	0.823	0.894	26.126	-0.183	-0.183	0.000	0.000	0.000	0.000
90	A	117	ALA	0	0.079	0.036	24.750	0.025	0.025	0.000	0.000	0.000	0.000
91	A	118	ASP	-1	-0.749	-0.825	25.228	0.241	0.241	0.000	0.000	0.000	0.000
92	A	119	GLY	0	0.001	0.007	25.386	0.017	0.017	0.000	0.000	0.000	0.000
93	A	120	THR	0	-0.109	-0.056	26.264	0.001	0.001	0.000	0.000	0.000	0.000
94	A	121	ARG	1	0.838	0.892	27.272	-0.251	-0.251	0.000	0.000	0.000	0.000
95	A	122	LEU	0	-0.002	0.011	29.696	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	123	GLU	-1	-0.814	-0.906	29.790	0.228	0.228	0.000	0.000	0.000	0.000
97	A	124	TYR	0	0.015	0.003	32.631	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	125	THR	0	0.010	-0.016	33.652	0.002	0.002	0.000	0.000	0.000	0.000
99	A	126	GLY	0	0.018	0.012	35.926	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	127	ILE	0	-0.025	0.015	34.027	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	128	LYS	1	0.837	0.903	38.081	-0.066	-0.066	0.000	0.000	0.000	0.000
102	A	129	SER	0	0.033	0.010	40.189	0.000	0.000	0.000	0.000	0.000	0.000
103	A	130	ASP	-1	-0.832	-0.885	41.789	0.038	0.038	0.000	0.000	0.000	0.000
104	A	131	GLY	0	-0.013	-0.008	39.361	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	132	SER	0	-0.061	-0.044	39.883	0.007	0.007	0.000	0.000	0.000	0.000
106	A	133	GLY	0	0.029	-0.007	39.373	0.001	0.001	0.000	0.000	0.000	0.000
107	A	134	LYS	1	0.905	0.963	39.458	-0.084	-0.084	0.000	0.000	0.000	0.000
108	A	135	ALA	0	0.000	-0.001	37.240	0.003	0.003	0.000	0.000	0.000	0.000
109	A	136	LYS	1	0.836	0.912	34.351	-0.151	-0.151	0.000	0.000	0.000	0.000
110	A	137	GLU	-1	-0.735	-0.843	34.158	0.143	0.143	0.000	0.000	0.000	0.000
111	A	138	VAL	0	-0.019	-0.011	31.307	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	139	LEU	0	-0.008	-0.008	31.954	0.012	0.012	0.000	0.000	0.000	0.000
113	A	140	LYS	1	0.858	0.898	28.397	-0.247	-0.247	0.000	0.000	0.000	0.000
114	A	141	GLY	0	0.054	0.036	33.288	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	142	TYR	0	-0.088	-0.043	35.758	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	143	VAL	0	-0.011	-0.004	35.356	0.010	0.010	0.000	0.000	0.000	0.000
117	A	144	LEU	0	-0.019	0.006	37.614	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	145	GLU	-1	-0.764	-0.875	38.582	0.143	0.143	0.000	0.000	0.000	0.000
119	A	146	GLY	0	0.011	0.000	41.023	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	147	THR	0	-0.053	-0.019	41.872	0.001	0.001	0.000	0.000	0.000	0.000
121	A	148	LEU	0	-0.021	-0.002	36.774	0.002	0.002	0.000	0.000	0.000	0.000
122	A	149	THR	0	-0.013	-0.020	40.726	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	150	ALA	0	0.028	0.006	40.866	0.002	0.002	0.000	0.000	0.000	0.000
124	A	151	GLU	-1	-0.942	-0.958	41.184	0.042	0.042	0.000	0.000	0.000	0.000
125	A	152	LYS	1	0.869	0.929	40.691	-0.056	-0.056	0.000	0.000	0.000	0.000
126	A	153	THR	0	0.018	0.026	37.848	0.002	0.002	0.000	0.000	0.000	0.000
127	A	154	THR	0	-0.008	-0.015	40.370	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	155	LEU	0	-0.034	-0.005	37.855	0.002	0.002	0.000	0.000	0.000	0.000
129	A	156	VAL	0	-0.013	-0.013	42.391	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	157	VAL	0	0.002	0.003	44.433	0.005	0.005	0.000	0.000	0.000	0.000
131	A	158	LYS	1	0.917	0.950	46.956	-0.073	-0.073	0.000	0.000	0.000	0.000
132	A	159	GLU	-1	-0.843	-0.928	50.517	0.092	0.092	0.000	0.000	0.000	0.000
133	A	160	GLY	0	-0.004	0.007	53.021	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	161	THR	0	-0.039	-0.035	56.179	0.001	0.001	0.000	0.000	0.000	0.000
135	A	162	VAL	0	-0.007	0.014	52.639	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	163	THR	0	-0.021	-0.016	50.649	0.003	0.003	0.000	0.000	0.000	0.000
137	A	164	LEU	0	0.023	0.030	45.721	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	165	SER	0	0.008	-0.013	46.006	0.004	0.004	0.000	0.000	0.000	0.000
139	A	166	LYS	1	0.868	0.936	36.346	-0.133	-0.133	0.000	0.000	0.000	0.000
140	A	167	ASN	0	-0.017	-0.011	42.127	0.002	0.002	0.000	0.000	0.000	0.000
141	A	168	ILE	0	0.016	0.001	36.076	0.004	0.004	0.000	0.000	0.000	0.000
142	A	169	SER	0	0.054	0.033	39.120	0.000	0.000	0.000	0.000	0.000	0.000
143	A	170	LYS	1	1.001	0.995	36.044	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	171	SER	0	-0.031	-0.014	34.786	0.002	0.002	0.000	0.000	0.000	0.000
145	A	172	GLY	0	-0.004	-0.002	34.146	0.005	0.005	0.000	0.000	0.000	0.000
146	A	173	GLU	-1	-0.974	-0.981	35.125	0.061	0.061	0.000	0.000	0.000	0.000
147	A	174	VAL	0	-0.002	-0.005	36.980	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	175	SER	0	0.007	0.003	39.652	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	176	VAL	0	-0.029	-0.015	43.412	0.004	0.004	0.000	0.000	0.000	0.000
150	A	177	GLU	-1	-0.845	-0.901	45.796	0.055	0.055	0.000	0.000	0.000	0.000
151	A	178	LEU	0	-0.013	-0.020	48.991	0.005	0.005	0.000	0.000	0.000	0.000
152	A	179	ASN	0	-0.022	0.005	51.713	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	180	ASP	-1	-0.710	-0.865	54.623	0.061	0.061	0.000	0.000	0.000	0.000
154	A	181	THR	0	-0.019	-0.021	57.357	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	182	ASP	-1	-0.794	-0.865	60.323	0.050	0.050	0.000	0.000	0.000	0.000
156	A	183	SER	0	0.001	-0.003	62.446	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	184	SER	0	-0.042	-0.015	65.457	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	185	ALA	0	0.032	-0.002	65.217	0.002	0.002	0.000	0.000	0.000	0.000
159	A	186	ALA	0	-0.011	-0.001	65.575	0.001	0.001	0.000	0.000	0.000	0.000
160	A	187	THR	0	-0.058	-0.051	62.651	0.001	0.001	0.000	0.000	0.000	0.000
161	A	188	LYS	1	0.848	0.941	60.804	-0.046	-0.046	0.000	0.000	0.000	0.000
162	A	189	LYS	1	0.843	0.924	55.706	-0.063	-0.063	0.000	0.000	0.000	0.000
163	A	190	THR	0	-0.039	-0.017	57.054	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	191	ALA	0	0.014	-0.010	52.128	0.002	0.002	0.000	0.000	0.000	0.000
165	A	192	ALA	0	-0.001	0.009	52.791	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	193	TRP	0	0.029	0.022	42.550	0.004	0.004	0.000	0.000	0.000	0.000
167	A	194	ASN	0	0.023	0.014	48.137	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	195	SER	0	0.040	0.011	44.583	0.004	0.004	0.000	0.000	0.000	0.000
169	A	196	GLY	0	0.023	0.017	43.600	0.003	0.003	0.000	0.000	0.000	0.000
170	A	197	THR	0	-0.036	-0.031	43.629	0.000	0.000	0.000	0.000	0.000	0.000
171	A	198	SER	0	-0.004	0.011	40.906	0.006	0.006	0.000	0.000	0.000	0.000
172	A	199	THR	0	-0.031	-0.015	42.930	0.007	0.007	0.000	0.000	0.000	0.000
173	A	200	LEU	0	-0.037	-0.014	45.838	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	201	THR	0	0.001	-0.018	48.445	0.001	0.001	0.000	0.000	0.000	0.000
175	A	202	ILE	0	-0.020	-0.010	50.322	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	203	THR	0	0.004	-0.001	53.838	0.000	0.000	0.000	0.000	0.000	0.000
177	A	204	VAL	0	0.014	-0.002	57.650	0.000	0.000	0.000	0.000	0.000	0.000
178	A	205	ASN	0	-0.001	0.008	60.596	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	206	SER	0	-0.033	-0.014	63.593	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	207	LYS	1	0.873	0.951	61.537	-0.049	-0.049	0.000	0.000	0.000	0.000
181	A	208	LYS	1	0.867	0.939	53.641	-0.057	-0.057	0.000	0.000	0.000	0.000
182	A	209	THR	0	-0.034	-0.033	55.764	0.001	0.001	0.000	0.000	0.000	0.000
183	A	210	LYS	1	0.872	0.929	50.945	-0.075	-0.075	0.000	0.000	0.000	0.000
184	A	211	ASP	-1	-0.743	-0.813	48.456	0.066	0.066	0.000	0.000	0.000	0.000
185	A	212	LEU	0	-0.029	-0.017	45.575	0.004	0.004	0.000	0.000	0.000	0.000
186	A	213	VAL	0	0.016	0.014	41.469	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	214	PHE	0	-0.009	-0.019	40.109	0.008	0.008	0.000	0.000	0.000	0.000
188	A	215	THR	0	0.016	-0.008	36.289	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	216	SER	0	0.060	0.018	33.727	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	217	SER	0	-0.042	-0.024	31.826	0.007	0.007	0.000	0.000	0.000	0.000
191	A	218	ASN	0	-0.062	-0.046	31.762	0.001	0.001	0.000	0.000	0.000	0.000
192	A	219	THR	0	-0.034	-0.008	34.215	0.000	0.000	0.000	0.000	0.000	0.000
193	A	220	ILE	0	-0.001	0.000	36.568	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	221	THR	0	-0.001	0.010	40.142	0.003	0.003	0.000	0.000	0.000	0.000
195	A	222	VAL	0	-0.003	-0.015	42.588	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	223	GLN	0	0.004	0.001	46.407	0.005	0.005	0.000	0.000	0.000	0.000
197	A	224	GLN	0	0.036	0.008	49.148	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	225	TYR	0	-0.037	-0.042	52.502	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	226	ASP	-1	-0.689	-0.829	55.757	0.055	0.055	0.000	0.000	0.000	0.000
200	A	227	SER	0	-0.015	-0.003	58.902	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	228	ASN	0	-0.063	-0.047	61.817	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	229	GLY	0	0.011	0.016	58.712	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	230	THR	0	-0.103	-0.071	58.976	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	231	SER	0	-0.019	-0.017	56.408	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	232	LEU	0	-0.026	0.004	49.780	0.000	0.000	0.000	0.000	0.000	0.000
206	A	233	GLU	-1	-0.908	-0.955	53.624	0.069	0.069	0.000	0.000	0.000	0.000
207	A	234	GLY	0	-0.016	-0.002	51.834	0.003	0.003	0.000	0.000	0.000	0.000
208	A	235	SER	0	-0.003	-0.012	46.439	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	236	ALA	0	-0.015	0.001	44.203	0.000	0.000	0.000	0.000	0.000	0.000
210	A	237	VAL	0	-0.016	-0.007	43.790	0.005	0.005	0.000	0.000	0.000	0.000
211	A	238	GLU	-1	-0.868	-0.918	36.448	0.166	0.166	0.000	0.000	0.000	0.000
212	A	239	ILE	0	-0.055	-0.021	41.157	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	240	THR	0	-0.002	-0.021	38.562	0.009	0.009	0.000	0.000	0.000	0.000
214	A	241	LYS	1	0.845	0.875	38.659	-0.125	-0.125	0.000	0.000	0.000	0.000
215	A	242	LEU	0	0.045	0.018	41.028	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	243	ASP	-1	-0.854	-0.918	43.145	0.118	0.118	0.000	0.000	0.000	0.000
217	A	244	GLU	-1	-0.749	-0.849	42.935	0.132	0.132	0.000	0.000	0.000	0.000
218	A	245	ILE	0	0.013	0.020	41.825	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	246	LYS	1	0.835	0.902	46.236	-0.099	-0.099	0.000	0.000	0.000	0.000
220	A	247	ASN	0	0.020	-0.001	48.806	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	248	ALA	0	0.004	0.021	48.539	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	249	LEU	0	0.000	0.004	48.603	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	250	LYS	1	0.847	0.939	52.169	-0.095	-0.095	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ASN)