FMO DATABASE

FMODB ID: 7M24K

Calculation Name: 5CFK-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CFK

Chain ID: B

ChEMBL ID:

UniProt ID: B5TV91

Base Structure: X-ray

Registration Date: 2023-09-26

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	256
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3193918.764969
FMO2-HF: Nuclear repulsion	3092546.310042
FMO2-HF: Total energy	-101372.454927
FMO2-MP2: Total energy	-101660.506871

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-15.499	-8.902	11.656	-5.646	-12.609	-0.06

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.024

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	B	3	GLU	-1	-0.824	-0.901	3.872	1.633	3.305	-0.013	-0.636	-1.024	0.001
4	B	4	ALA	0	-0.004	0.003	6.279	-0.152	-0.152	0.000	0.000	0.000	0.000
5	B	5	GLN	0	-0.045	-0.027	9.891	-0.028	-0.028	0.000	0.000	0.000	0.000
6	B	6	VAL	0	0.024	0.010	12.823	-0.008	-0.008	0.000	0.000	0.000	0.000
7	B	7	GLN	0	0.013	-0.007	16.553	-0.012	-0.012	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.030	0.011	19.513	-0.008	-0.008	0.000	0.000	0.000	0.000
9	B	9	ALA	0	0.042	0.020	19.889	0.000	0.000	0.000	0.000	0.000	0.000
10	B	10	SER	0	-0.027	-0.042	20.886	-0.010	-0.010	0.000	0.000	0.000	0.000
11	B	11	LEU	0	-0.020	0.019	19.179	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	12	TRP	0	0.111	0.044	13.798	-0.015	-0.015	0.000	0.000	0.000	0.000
13	B	13	LYS	1	0.774	0.885	19.915	-0.008	-0.008	0.000	0.000	0.000	0.000
14	B	14	ARG	1	0.875	0.927	22.926	-0.043	-0.043	0.000	0.000	0.000	0.000
15	B	15	LEU	0	0.062	0.030	19.422	-0.004	-0.004	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.039	0.017	18.649	-0.003	-0.003	0.000	0.000	0.000	0.000
17	B	17	GLU	-1	-0.827	-0.894	21.447	-0.023	-0.023	0.000	0.000	0.000	0.000
18	B	18	CYS	0	-0.065	0.000	24.471	0.001	0.001	0.000	0.000	0.000	0.000
19	B	19	ILE	0	0.041	0.024	18.887	0.000	0.000	0.000	0.000	0.000	0.000
20	B	20	ASN	0	0.025	-0.001	22.847	-0.008	-0.008	0.000	0.000	0.000	0.000
21	B	21	GLY	0	-0.054	-0.011	24.115	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	22	LEU	0	-0.060	-0.034	25.869	0.002	0.002	0.000	0.000	0.000	0.000
23	B	23	VAL	0	0.017	0.014	21.965	0.000	0.000	0.000	0.000	0.000	0.000
24	B	24	ASN	0	0.014	0.006	23.267	0.003	0.003	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.983	-1.004	18.881	-0.100	-0.100	0.000	0.000	0.000	0.000
26	B	26	ALA	0	0.026	0.015	17.616	0.017	0.017	0.000	0.000	0.000	0.000
27	B	27	ASN	0	0.018	0.000	13.606	-0.055	-0.055	0.000	0.000	0.000	0.000
28	B	28	PHE	0	-0.026	-0.021	11.321	0.040	0.040	0.000	0.000	0.000	0.000
29	B	29	ASP	-1	-0.840	-0.898	10.501	0.136	0.136	0.000	0.000	0.000	0.000
30	B	30	CYS	0	-0.040	-0.023	7.296	-0.033	-0.033	0.000	0.000	0.000	0.000
31	B	31	ASN	0	0.009	-0.017	8.389	0.255	0.255	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.039	0.016	9.851	-0.090	-0.090	0.000	0.000	0.000	0.000
33	B	33	GLY	0	0.013	0.018	11.338	-0.033	-0.033	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.012	0.006	12.769	-0.031	-0.031	0.000	0.000	0.000	0.000
35	B	35	LEU	0	-0.035	-0.012	9.737	0.006	0.006	0.000	0.000	0.000	0.000
36	B	36	SER	0	-0.037	-0.020	12.897	0.007	0.007	0.000	0.000	0.000	0.000
37	B	37	VAL	0	0.006	0.000	14.355	-0.021	-0.021	0.000	0.000	0.000	0.000
38	B	38	GLN	0	-0.001	-0.005	16.981	0.015	0.015	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.000	0.012	19.397	-0.007	-0.007	0.000	0.000	0.000	0.000
40	B	40	MET	0	-0.020	0.000	21.936	0.006	0.006	0.000	0.000	0.000	0.000
41	B	41	ASP	-1	-0.750	-0.839	25.488	-0.009	-0.009	0.000	0.000	0.000	0.000
42	B	42	SER	0	0.033	0.010	27.953	0.001	0.001	0.000	0.000	0.000	0.000
43	B	43	SER	0	-0.134	-0.097	29.181	0.001	0.001	0.000	0.000	0.000	0.000
44	B	44	HIS	1	0.773	0.861	25.692	0.006	0.006	0.000	0.000	0.000	0.000
45	B	45	VAL	0	-0.001	0.011	30.402	0.003	0.003	0.000	0.000	0.000	0.000
46	B	46	ALA	0	-0.035	-0.031	30.161	0.003	0.003	0.000	0.000	0.000	0.000
47	B	47	LEU	0	0.011	0.014	24.113	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	48	VAL	0	-0.020	-0.017	22.444	0.002	0.002	0.000	0.000	0.000	0.000
49	B	49	HIS	0	0.074	0.037	19.044	-0.004	-0.004	0.000	0.000	0.000	0.000
50	B	50	MET	0	-0.035	-0.008	16.248	-0.007	-0.007	0.000	0.000	0.000	0.000
51	B	51	LEU	0	0.006	0.001	16.671	0.003	0.003	0.000	0.000	0.000	0.000
52	B	52	LEU	0	-0.033	-0.012	16.102	-0.006	-0.006	0.000	0.000	0.000	0.000
53	B	53	ARG	1	0.842	0.900	15.667	-0.121	-0.121	0.000	0.000	0.000	0.000
54	B	54	ASP	-1	-0.869	-0.948	13.422	0.210	0.210	0.000	0.000	0.000	0.000
55	B	55	ASP	-1	-0.810	-0.904	14.524	0.139	0.139	0.000	0.000	0.000	0.000
56	B	56	CYS	0	-0.068	-0.024	16.660	-0.016	-0.016	0.000	0.000	0.000	0.000
57	B	57	PHE	0	-0.082	-0.031	13.140	-0.018	-0.018	0.000	0.000	0.000	0.000
58	B	58	VAL	0	-0.025	-0.014	14.739	0.005	0.005	0.000	0.000	0.000	0.000
59	B	59	LYS	1	0.850	0.922	7.357	-1.032	-1.032	0.000	0.000	0.000	0.000
60	B	60	TYR	0	-0.014	-0.022	9.479	-0.051	-0.051	0.000	0.000	0.000	0.000
61	B	61	GLN	0	-0.018	-0.016	4.392	-0.057	0.155	-0.001	-0.011	-0.199	0.000
62	B	62	CYS	0	0.035	0.032	4.777	-0.530	-0.527	-0.001	-0.025	0.023	0.000
63	B	63	GLY	0	0.008	0.008	4.965	0.072	0.072	0.000	0.000	0.000	0.000
64	B	64	ARG	1	0.852	0.908	4.225	-3.805	-3.546	-0.001	-0.028	-0.230	0.000
65	B	65	ASN	0	-0.006	-0.006	6.175	0.322	0.322	0.000	0.000	0.000	0.000
66	B	66	SER	0	0.002	0.015	4.446	-0.229	-0.158	-0.001	-0.007	-0.062	0.000
67	B	67	ILE	0	0.003	0.002	6.484	-0.125	-0.125	0.000	0.000	0.000	0.000
68	B	68	LEU	0	0.008	0.008	5.572	-0.076	-0.076	0.000	0.000	0.000	0.000
69	B	69	GLY	0	0.083	0.056	9.650	0.069	0.069	0.000	0.000	0.000	0.000
70	B	70	LEU	0	-0.015	-0.012	12.324	-0.041	-0.041	0.000	0.000	0.000	0.000
71	B	71	ASN	0	0.107	0.052	15.189	0.033	0.033	0.000	0.000	0.000	0.000
72	B	72	LEU	0	0.067	0.034	18.029	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	73	ALA	0	-0.001	0.003	20.013	0.006	0.006	0.000	0.000	0.000	0.000
74	B	74	SER	0	-0.090	-0.071	20.186	0.006	0.006	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.048	0.036	15.764	0.002	0.002	0.000	0.000	0.000	0.000
76	B	76	SER	0	-0.008	-0.007	19.236	0.011	0.011	0.000	0.000	0.000	0.000
77	B	77	LYS	1	0.859	0.925	22.713	0.085	0.085	0.000	0.000	0.000	0.000
78	B	78	VAL	0	0.044	0.027	18.066	0.006	0.006	0.000	0.000	0.000	0.000
79	B	79	LEU	0	0.021	0.002	18.531	0.011	0.011	0.000	0.000	0.000	0.000
80	B	80	LYS	1	0.804	0.898	21.837	0.036	0.036	0.000	0.000	0.000	0.000
81	B	81	ILE	0	-0.011	-0.004	23.024	0.005	0.005	0.000	0.000	0.000	0.000
82	B	82	VAL	0	-0.011	0.018	19.434	0.003	0.003	0.000	0.000	0.000	0.000
83	B	83	ASP	-1	-0.782	-0.876	22.664	0.016	0.016	0.000	0.000	0.000	0.000
84	B	84	SER	0	0.028	-0.006	23.430	0.004	0.004	0.000	0.000	0.000	0.000
85	B	85	ASN	0	-0.024	-0.010	24.553	0.002	0.002	0.000	0.000	0.000	0.000
86	B	86	ASP	-1	-0.773	-0.843	20.350	0.028	0.028	0.000	0.000	0.000	0.000
87	B	87	SER	0	-0.044	-0.007	17.396	0.008	0.008	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.020	-0.029	15.527	-0.017	-0.017	0.000	0.000	0.000	0.000
89	B	89	SER	0	-0.008	-0.006	10.975	0.027	0.027	0.000	0.000	0.000	0.000
90	B	90	LEU	0	-0.003	0.020	9.264	-0.017	-0.017	0.000	0.000	0.000	0.000
91	B	91	ARG	1	0.846	0.897	5.246	-0.896	-0.735	-0.001	-0.016	-0.145	0.000
92	B	92	HIS	0	-0.023	-0.021	3.404	-0.793	-0.365	0.005	-0.104	-0.330	0.000
93	B	93	ASP	-1	-0.825	-0.922	2.451	-10.495	-5.832	7.024	-6.083	-5.605	-0.049
94	B	94	ASP	-1	-0.861	-0.943	2.019	-0.624	-0.498	4.225	0.262	-4.613	-0.013
95	B	95	ASP	-1	-0.948	-0.960	2.732	0.343	-0.655	0.420	1.002	-0.424	0.001
96	B	96	SER	0	0.001	-0.002	5.838	0.390	0.390	0.000	0.000	0.000	0.000
97	B	97	ASP	-1	-0.876	-0.932	7.792	-0.267	-0.267	0.000	0.000	0.000	0.000
98	B	98	VAL	0	-0.007	0.001	9.403	0.163	0.163	0.000	0.000	0.000	0.000
99	B	99	VAL	0	0.005	0.016	8.385	-0.153	-0.153	0.000	0.000	0.000	0.000
100	B	100	THR	0	-0.036	-0.023	8.700	0.091	0.091	0.000	0.000	0.000	0.000
101	B	101	LEU	0	0.017	-0.008	10.690	0.063	0.063	0.000	0.000	0.000	0.000
102	B	102	THR	0	-0.010	-0.015	12.009	0.007	0.007	0.000	0.000	0.000	0.000
103	B	103	SER	0	-0.062	-0.046	13.976	0.024	0.024	0.000	0.000	0.000	0.000
104	B	104	GLU	-1	-0.842	-0.922	17.024	0.092	0.092	0.000	0.000	0.000	0.000
105	B	105	ASN	0	-0.010	0.005	18.984	0.010	0.010	0.000	0.000	0.000	0.000
106	B	106	PRO	0	0.007	-0.004	21.883	0.009	0.009	0.000	0.000	0.000	0.000
107	B	107	GLU	-1	-0.863	-0.933	23.614	0.037	0.037	0.000	0.000	0.000	0.000
108	B	108	LYS	1	0.778	0.885	18.642	-0.099	-0.099	0.000	0.000	0.000	0.000
109	B	109	THR	0	0.002	0.016	22.908	-0.007	-0.007	0.000	0.000	0.000	0.000
110	B	110	ARG	1	0.776	0.858	22.581	-0.018	-0.018	0.000	0.000	0.000	0.000
111	B	111	LYS	1	0.846	0.912	13.652	-0.006	-0.006	0.000	0.000	0.000	0.000
112	B	112	CYS	0	-0.068	-0.024	18.666	-0.017	-0.017	0.000	0.000	0.000	0.000
113	B	113	GLU	-1	-0.745	-0.847	13.066	0.010	0.010	0.000	0.000	0.000	0.000
114	B	114	TYR	0	0.002	0.004	15.766	-0.033	-0.033	0.000	0.000	0.000	0.000
115	B	115	GLN	0	0.007	-0.005	11.860	-0.043	-0.043	0.000	0.000	0.000	0.000
116	B	116	LEU	0	-0.035	-0.020	13.393	0.031	0.031	0.000	0.000	0.000	0.000
117	B	117	LYS	1	0.832	0.917	13.069	0.324	0.324	0.000	0.000	0.000	0.000
118	B	118	LEU	0	-0.078	-0.022	8.184	0.043	0.043	0.000	0.000	0.000	0.000
119	B	119	LEU	0	0.007	0.015	12.895	0.000	0.000	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.932	-0.986	12.677	-0.240	-0.240	0.000	0.000	0.000	0.000
121	B	121	ILE	0	-0.054	-0.015	15.266	0.019	0.019	0.000	0.000	0.000	0.000
122	B	122	GLU	-1	-0.925	-0.954	16.068	-0.013	-0.013	0.000	0.000	0.000	0.000
123	B	123	ALA	0	0.001	-0.007	17.488	0.001	0.001	0.000	0.000	0.000	0.000
124	B	124	GLU	-1	-0.765	-0.866	18.526	-0.003	-0.003	0.000	0.000	0.000	0.000
125	B	125	SER	0	-0.037	-0.026	21.301	0.004	0.004	0.000	0.000	0.000	0.000
126	B	126	MET	0	-0.025	-0.013	23.743	0.008	0.008	0.000	0.000	0.000	0.000
127	B	127	GLY	0	0.041	0.020	24.529	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	128	ILE	0	-0.051	-0.032	23.429	-0.005	-0.005	0.000	0.000	0.000	0.000
129	B	129	PRO	0	-0.011	0.014	26.969	0.002	0.002	0.000	0.000	0.000	0.000
130	B	130	GLU	-1	-0.914	-0.961	30.694	0.056	0.056	0.000	0.000	0.000	0.000
131	B	131	MET	0	-0.077	-0.035	32.343	-0.005	-0.005	0.000	0.000	0.000	0.000
132	B	132	ASP	-1	-0.902	-0.952	34.657	0.051	0.051	0.000	0.000	0.000	0.000
133	B	133	TYR	0	-0.014	-0.002	36.484	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	ARG	1	0.756	0.851	40.165	-0.028	-0.028	0.000	0.000	0.000	0.000
135	B	135	SER	0	0.054	0.025	41.284	0.001	0.001	0.000	0.000	0.000	0.000
136	B	136	THR	0	-0.003	0.004	37.304	0.002	0.002	0.000	0.000	0.000	0.000
137	B	137	VAL	0	-0.009	-0.006	38.892	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	138	THR	0	0.001	0.025	36.474	0.001	0.001	0.000	0.000	0.000	0.000
139	B	139	LEU	0	-0.008	0.002	38.240	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	140	ASN	0	0.047	0.017	37.825	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	SER	0	-0.015	-0.032	33.793	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	142	ALA	0	0.050	0.015	36.102	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	143	GLU	-1	-0.905	-0.962	37.854	0.013	0.013	0.000	0.000	0.000	0.000
144	B	144	PHE	0	0.006	0.004	34.808	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	145	ALA	0	0.039	0.007	35.815	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	146	LYS	1	0.759	0.891	37.750	-0.011	-0.011	0.000	0.000	0.000	0.000
147	B	147	ILE	0	0.039	0.011	41.471	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	148	VAL	0	-0.015	-0.010	37.354	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	149	ARG	1	0.903	0.942	39.182	-0.008	-0.008	0.000	0.000	0.000	0.000
150	B	150	ASP	-1	-0.817	-0.893	41.588	0.007	0.007	0.000	0.000	0.000	0.000
151	B	151	MET	0	-0.037	-0.016	43.778	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	152	GLN	0	-0.011	-0.007	39.358	0.000	0.000	0.000	0.000	0.000	0.000
153	B	153	VAL	0	-0.057	-0.012	44.124	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	154	PHE	0	-0.038	-0.011	47.480	0.000	0.000	0.000	0.000	0.000	0.000
155	B	155	GLY	0	0.073	0.034	46.721	0.000	0.000	0.000	0.000	0.000	0.000
156	B	156	ASP	-1	-0.787	-0.863	42.289	0.002	0.002	0.000	0.000	0.000	0.000
157	B	157	THR	0	-0.042	-0.031	41.737	0.001	0.001	0.000	0.000	0.000	0.000
158	B	158	VAL	0	-0.007	0.016	41.339	0.000	0.000	0.000	0.000	0.000	0.000
159	B	159	THR	0	0.017	0.012	43.387	0.001	0.001	0.000	0.000	0.000	0.000
160	B	160	ILE	0	-0.022	-0.006	40.336	0.000	0.000	0.000	0.000	0.000	0.000
161	B	161	ALA	0	0.008	0.004	44.556	0.000	0.000	0.000	0.000	0.000	0.000
162	B	162	ILE	0	0.002	-0.004	42.040	0.000	0.000	0.000	0.000	0.000	0.000
163	B	163	SER	0	0.034	0.006	46.701	0.000	0.000	0.000	0.000	0.000	0.000
164	B	164	LYS	1	0.883	0.921	49.073	-0.019	-0.019	0.000	0.000	0.000	0.000
165	B	165	GLU	-1	-0.814	-0.904	50.704	0.019	0.019	0.000	0.000	0.000	0.000
166	B	166	GLY	0	-0.018	-0.001	48.427	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	167	VAL	0	0.012	0.027	43.306	0.000	0.000	0.000	0.000	0.000	0.000
168	B	168	LYS	1	0.841	0.945	46.730	-0.013	-0.013	0.000	0.000	0.000	0.000
169	B	169	PHE	0	0.044	0.024	40.905	0.000	0.000	0.000	0.000	0.000	0.000
170	B	170	SER	0	0.019	-0.017	46.158	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	171	SER	0	-0.013	-0.019	46.395	0.000	0.000	0.000	0.000	0.000	0.000
172	B	172	SER	0	-0.048	-0.038	48.598	0.000	0.000	0.000	0.000	0.000	0.000
173	B	173	GLY	0	0.050	0.031	50.317	0.000	0.000	0.000	0.000	0.000	0.000
174	B	174	ASP	-1	-0.911	-0.947	52.058	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	175	VAL	0	-0.040	-0.010	51.354	0.000	0.000	0.000	0.000	0.000	0.000
176	B	176	GLY	0	-0.012	0.001	54.056	0.000	0.000	0.000	0.000	0.000	0.000
177	B	177	GLN	0	-0.033	-0.036	53.136	0.000	0.000	0.000	0.000	0.000	0.000
178	B	178	GLY	0	0.018	0.018	51.841	0.000	0.000	0.000	0.000	0.000	0.000
179	B	179	TYR	0	0.017	-0.022	49.445	0.000	0.000	0.000	0.000	0.000	0.000
180	B	180	THR	0	0.035	0.029	46.700	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	181	PHE	0	-0.042	-0.034	48.411	0.000	0.000	0.000	0.000	0.000	0.000
182	B	182	LEU	0	-0.002	0.012	43.954	0.000	0.000	0.000	0.000	0.000	0.000
183	B	183	GLN	0	0.027	0.007	47.798	0.000	0.000	0.000	0.000	0.000	0.000
184	B	184	ALA	0	0.002	-0.012	47.292	0.000	0.000	0.000	0.000	0.000	0.000
185	B	185	ALA	0	-0.079	-0.040	48.209	0.001	0.001	0.000	0.000	0.000	0.000
186	B	186	GLY	0	0.042	0.027	50.072	0.000	0.000	0.000	0.000	0.000	0.000
187	B	187	VAL	0	-0.016	-0.005	47.184	0.000	0.000	0.000	0.000	0.000	0.000
188	B	188	SER	0	-0.035	-0.035	50.189	0.000	0.000	0.000	0.000	0.000	0.000
189	B	189	ASP	-1	-0.836	-0.890	53.514	0.023	0.023	0.000	0.000	0.000	0.000
190	B	190	ARG	1	0.872	0.944	46.850	-0.031	-0.031	0.000	0.000	0.000	0.000
191	B	191	SER	0	-0.015	-0.033	49.895	0.001	0.001	0.000	0.000	0.000	0.000
192	B	192	THR	0	-0.007	-0.008	49.304	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	193	LYS	1	0.963	0.979	47.078	-0.019	-0.019	0.000	0.000	0.000	0.000
194	B	194	GLY	0	0.084	0.021	45.479	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	195	VAL	0	-0.062	0.009	43.041	0.000	0.000	0.000	0.000	0.000	0.000
196	B	196	GLU	-1	-0.798	-0.883	39.122	0.036	0.036	0.000	0.000	0.000	0.000
197	B	197	VAL	0	0.002	-0.005	42.221	0.000	0.000	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.067	-0.030	41.702	0.001	0.001	0.000	0.000	0.000	0.000
199	B	199	MET	0	-0.043	-0.018	43.078	0.000	0.000	0.000	0.000	0.000	0.000
200	B	200	GLU	-1	-0.801	-0.875	43.705	0.032	0.032	0.000	0.000	0.000	0.000
201	B	201	GLU	-1	-0.839	-0.909	46.415	0.023	0.023	0.000	0.000	0.000	0.000
202	B	202	PRO	0	-0.050	-0.014	47.050	0.000	0.000	0.000	0.000	0.000	0.000
203	B	203	ILE	0	0.008	0.005	42.781	0.000	0.000	0.000	0.000	0.000	0.000
204	B	204	THR	0	-0.050	-0.051	46.273	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	205	LEU	0	0.006	0.025	40.982	0.000	0.000	0.000	0.000	0.000	0.000
206	B	206	SER	0	0.032	0.002	43.507	0.000	0.000	0.000	0.000	0.000	0.000
207	B	207	PHE	0	0.047	0.019	37.957	0.000	0.000	0.000	0.000	0.000	0.000
208	B	208	ALA	0	0.053	0.025	37.589	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	209	LEU	0	0.000	-0.007	37.635	0.001	0.001	0.000	0.000	0.000	0.000
210	B	210	ARG	1	0.872	0.950	31.856	0.007	0.007	0.000	0.000	0.000	0.000
211	B	211	PHE	0	0.039	0.025	31.242	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	212	MET	0	0.038	0.017	33.359	0.001	0.001	0.000	0.000	0.000	0.000
213	B	213	GLY	0	0.024	0.009	34.913	0.002	0.002	0.000	0.000	0.000	0.000
214	B	214	ILE	0	-0.060	-0.026	29.531	0.000	0.000	0.000	0.000	0.000	0.000
215	B	215	PHE	0	0.021	-0.008	30.093	0.001	0.001	0.000	0.000	0.000	0.000
216	B	216	ALA	0	0.016	0.023	30.778	0.002	0.002	0.000	0.000	0.000	0.000
217	B	217	LYS	1	0.823	0.912	28.337	0.006	0.006	0.000	0.000	0.000	0.000
218	B	218	GLY	0	0.073	0.022	28.148	0.001	0.001	0.000	0.000	0.000	0.000
219	B	219	SER	0	-0.057	-0.042	29.133	0.004	0.004	0.000	0.000	0.000	0.000
220	B	220	THR	0	-0.072	-0.038	28.763	0.002	0.002	0.000	0.000	0.000	0.000
221	B	221	LEU	0	-0.025	-0.012	24.457	0.002	0.002	0.000	0.000	0.000	0.000
222	B	222	SER	0	0.017	0.004	28.052	0.006	0.006	0.000	0.000	0.000	0.000
223	B	223	GLU	-1	-0.926	-0.932	30.770	0.029	0.029	0.000	0.000	0.000	0.000
224	B	224	ARG	1	0.765	0.871	33.897	-0.035	-0.035	0.000	0.000	0.000	0.000
225	B	225	VAL	0	0.018	0.023	32.759	0.001	0.001	0.000	0.000	0.000	0.000
226	B	226	THR	0	-0.001	-0.003	33.364	0.000	0.000	0.000	0.000	0.000	0.000
227	B	227	LEU	0	-0.040	-0.019	33.853	0.000	0.000	0.000	0.000	0.000	0.000
228	B	228	LYS	1	0.887	0.925	33.608	-0.047	-0.047	0.000	0.000	0.000	0.000
229	B	229	PHE	0	0.007	-0.014	36.428	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	230	ALA	0	0.112	0.077	37.972	0.000	0.000	0.000	0.000	0.000	0.000
231	B	231	LYS	1	0.817	0.864	39.849	-0.021	-0.021	0.000	0.000	0.000	0.000
232	B	232	ASP	-1	-0.838	-0.906	41.569	0.021	0.021	0.000	0.000	0.000	0.000
233	B	233	SER	0	0.008	0.007	35.787	0.000	0.000	0.000	0.000	0.000	0.000
234	B	234	PRO	0	-0.021	-0.021	33.427	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	235	CYS	0	-0.068	0.003	35.253	0.002	0.002	0.000	0.000	0.000	0.000
236	B	236	MET	0	0.013	0.009	30.112	0.001	0.001	0.000	0.000	0.000	0.000
237	B	237	VAL	0	-0.031	-0.015	31.177	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	238	GLU	-1	-0.874	-0.925	28.120	0.058	0.058	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.020	-0.003	27.697	-0.003	-0.003	0.000	0.000	0.000	0.000
240	B	240	GLY	0	0.066	0.021	26.795	0.002	0.002	0.000	0.000	0.000	0.000
241	B	241	ILE	0	-0.015	-0.017	22.228	-0.002	-0.002	0.000	0.000	0.000	0.000
242	B	242	ASP	-1	-0.884	-0.939	24.306	0.065	0.065	0.000	0.000	0.000	0.000
243	B	243	ASN	0	-0.039	-0.011	25.180	0.004	0.004	0.000	0.000	0.000	0.000
244	B	244	VAL	0	0.021	0.024	20.104	0.004	0.004	0.000	0.000	0.000	0.000
245	B	245	GLY	0	0.021	-0.004	20.256	0.009	0.009	0.000	0.000	0.000	0.000
246	B	246	TYR	0	-0.122	-0.066	21.829	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	247	LEU	0	-0.011	-0.003	22.227	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	248	ARG	1	0.842	0.907	24.447	-0.066	-0.066	0.000	0.000	0.000	0.000
249	B	249	TYR	0	0.023	0.011	25.833	0.000	0.000	0.000	0.000	0.000	0.000
250	B	250	TYR	0	0.056	0.016	26.232	0.004	0.004	0.000	0.000	0.000	0.000
251	B	251	LEU	0	-0.043	-0.021	30.482	-0.004	-0.004	0.000	0.000	0.000	0.000
252	B	252	ALA	0	0.065	0.042	33.392	0.002	0.002	0.000	0.000	0.000	0.000
253	B	253	PRO	0	-0.017	-0.005	36.045	-0.002	-0.002	0.000	0.000	0.000	0.000
254	B	254	LYS	1	0.784	0.871	39.672	-0.005	-0.005	0.000	0.000	0.000	0.000
255	B	255	VAL	0	-0.025	-0.021	42.247	0.001	0.001	0.000	0.000	0.000	0.000
256	B	256	ASP	-1	-0.956	-0.963	44.999	0.006	0.006	0.000	0.000	0.000	0.000

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