FMO DATABASE

FMODB ID: 9M4Q2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3190904.93132
FMO2-HF: Nuclear repulsion	3089538.830897
FMO2-HF: Total energy	-101366.100423
FMO2-MP2: Total energy	-101654.718751

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.
-5.568	3.792	5.607	-5.285	-9.682	-0.053

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 : -0.015

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	-0.890	-0.948	3.754	-0.542	1.506	-0.021	-0.892	-1.135	0.001
4	B	4	ALA	0	0.017	0.020	5.473	0.018	0.018	0.000	0.000	0.000	0.000
5	B	5	GLN	0	-0.023	-0.001	9.171	0.127	0.127	0.000	0.000	0.000	0.000
6	B	6	VAL	0	0.029	0.020	11.934	-0.026	-0.026	0.000	0.000	0.000	0.000
7	B	7	GLN	0	-0.014	-0.020	15.516	0.020	0.020	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.026	0.012	18.358	0.006	0.006	0.000	0.000	0.000	0.000
9	B	9	ALA	0	0.058	0.031	19.057	0.002	0.002	0.000	0.000	0.000	0.000
10	B	10	SER	0	-0.033	-0.032	20.002	0.008	0.008	0.000	0.000	0.000	0.000
11	B	11	LEU	0	0.009	0.015	18.948	0.005	0.005	0.000	0.000	0.000	0.000
12	B	12	TRP	0	0.112	0.054	13.566	0.014	0.014	0.000	0.000	0.000	0.000
13	B	13	LYS	1	0.851	0.941	19.535	-0.095	-0.095	0.000	0.000	0.000	0.000
14	B	14	ARG	1	0.929	0.957	22.503	-0.060	-0.060	0.000	0.000	0.000	0.000
15	B	15	LEU	0	0.069	0.031	19.511	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	16	VAL	0	-0.003	0.006	19.312	0.004	0.004	0.000	0.000	0.000	0.000
17	B	17	GLU	-1	-0.955	-0.979	21.975	0.103	0.103	0.000	0.000	0.000	0.000
18	B	18	CYS	0	-0.078	-0.013	25.180	-0.008	-0.008	0.000	0.000	0.000	0.000
19	B	19	ILE	0	0.045	0.021	20.148	-0.004	-0.004	0.000	0.000	0.000	0.000
20	B	20	ASN	0	-0.012	-0.022	23.672	0.007	0.007	0.000	0.000	0.000	0.000
21	B	21	GLY	0	-0.066	-0.021	24.889	-0.003	-0.003	0.000	0.000	0.000	0.000
22	B	22	LEU	0	-0.063	-0.030	26.938	-0.010	-0.010	0.000	0.000	0.000	0.000
23	B	23	VAL	0	0.020	0.018	22.910	-0.004	-0.004	0.000	0.000	0.000	0.000
24	B	24	ASN	0	-0.003	-0.018	24.050	0.005	0.005	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.934	-0.973	20.409	0.238	0.238	0.000	0.000	0.000	0.000
26	B	26	ALA	0	0.026	0.011	18.713	-0.022	-0.022	0.000	0.000	0.000	0.000
27	B	27	ASN	0	0.025	0.016	14.806	0.087	0.087	0.000	0.000	0.000	0.000
28	B	28	PHE	0	-0.071	-0.042	12.148	-0.089	-0.089	0.000	0.000	0.000	0.000
29	B	29	ASP	-1	-0.855	-0.941	11.476	0.561	0.561	0.000	0.000	0.000	0.000
30	B	30	CYS	0	-0.048	-0.017	7.625	-0.136	-0.136	0.000	0.000	0.000	0.000
31	B	31	ASN	0	0.064	0.030	8.404	0.168	0.168	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.018	0.043	9.660	-0.073	-0.073	0.000	0.000	0.000	0.000
33	B	33	GLY	0	0.009	-0.005	10.814	-0.014	-0.014	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.057	0.035	12.493	-0.006	-0.006	0.000	0.000	0.000	0.000
35	B	35	LEU	0	-0.017	0.000	10.246	0.055	0.055	0.000	0.000	0.000	0.000
36	B	36	SER	0	-0.021	-0.023	13.555	-0.048	-0.048	0.000	0.000	0.000	0.000
37	B	37	VAL	0	-0.007	0.017	15.396	0.050	0.050	0.000	0.000	0.000	0.000
38	B	38	GLN	0	-0.014	-0.018	18.014	-0.048	-0.048	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.041	0.015	20.501	0.018	0.018	0.000	0.000	0.000	0.000
40	B	40	MET	0	0.051	0.028	23.011	-0.020	-0.020	0.000	0.000	0.000	0.000
41	B	41	ASP	-1	-0.734	-0.818	26.501	0.102	0.102	0.000	0.000	0.000	0.000
42	B	42	SER	0	0.025	0.000	28.928	-0.004	-0.004	0.000	0.000	0.000	0.000
43	B	43	SER	0	-0.123	-0.084	30.282	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	44	HIS	1	0.875	0.941	28.944	-0.110	-0.110	0.000	0.000	0.000	0.000
45	B	45	VAL	0	-0.026	-0.012	31.655	-0.007	-0.007	0.000	0.000	0.000	0.000
46	B	46	ALA	0	-0.049	-0.049	31.036	-0.006	-0.006	0.000	0.000	0.000	0.000
47	B	47	LEU	0	0.032	0.025	25.411	0.008	0.008	0.000	0.000	0.000	0.000
48	B	48	VAL	0	0.024	0.026	23.555	-0.012	-0.012	0.000	0.000	0.000	0.000
49	B	49	HIS	0	-0.035	-0.045	19.174	0.009	0.009	0.000	0.000	0.000	0.000
50	B	50	MET	0	-0.024	0.001	17.095	-0.020	-0.020	0.000	0.000	0.000	0.000
51	B	51	LEU	0	0.003	0.015	16.806	0.020	0.020	0.000	0.000	0.000	0.000
52	B	52	LEU	0	-0.041	-0.028	16.116	-0.014	-0.014	0.000	0.000	0.000	0.000
53	B	53	ARG	1	0.942	0.967	15.859	-0.007	-0.007	0.000	0.000	0.000	0.000
54	B	54	ASP	-1	-0.875	-0.949	13.158	-0.124	-0.124	0.000	0.000	0.000	0.000
55	B	55	ASP	-1	-0.886	-0.941	14.573	-0.053	-0.053	0.000	0.000	0.000	0.000
56	B	56	CYS	0	-0.089	-0.044	16.484	0.017	0.017	0.000	0.000	0.000	0.000
57	B	57	PHE	0	-0.132	-0.054	12.648	0.021	0.021	0.000	0.000	0.000	0.000
58	B	58	VAL	0	-0.023	-0.005	13.844	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	59	LYS	1	0.877	0.940	8.292	0.097	0.097	0.000	0.000	0.000	0.000
60	B	60	TYR	0	-0.012	-0.070	9.109	0.015	0.015	0.000	0.000	0.000	0.000
61	B	61	GLN	0	-0.031	-0.016	4.448	-0.072	0.182	-0.001	-0.018	-0.235	0.000
62	B	62	CYS	0	0.055	0.017	5.012	-0.613	-0.613	0.000	0.000	0.000	0.000
63	B	63	GLY	0	-0.019	0.008	4.763	0.252	0.411	-0.001	-0.011	-0.146	0.000
64	B	64	ARG	1	0.928	0.950	4.722	0.499	0.619	-0.001	-0.004	-0.114	0.000
65	B	65	ASN	0	0.041	0.012	5.748	0.125	0.125	0.000	0.000	0.000	0.000
66	B	66	SER	0	-0.013	0.015	4.626	-0.647	-0.544	-0.001	-0.014	-0.088	0.000
67	B	67	ILE	0	0.025	0.014	6.744	-0.346	-0.346	0.000	0.000	0.000	0.000
68	B	68	LEU	0	0.007	0.008	7.143	0.003	0.003	0.000	0.000	0.000	0.000
69	B	69	GLY	0	0.103	0.064	10.873	-0.147	-0.147	0.000	0.000	0.000	0.000
70	B	70	LEU	0	-0.032	-0.040	12.934	0.001	0.001	0.000	0.000	0.000	0.000
71	B	71	ASN	0	0.111	0.058	16.177	-0.052	-0.052	0.000	0.000	0.000	0.000
72	B	72	LEU	0	0.004	0.011	18.786	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	73	ALA	0	0.021	0.014	20.820	-0.018	-0.018	0.000	0.000	0.000	0.000
74	B	74	SER	0	-0.076	-0.063	19.903	-0.018	-0.018	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.054	0.028	15.816	-0.013	-0.013	0.000	0.000	0.000	0.000
76	B	76	SER	0	0.023	0.024	19.233	-0.014	-0.014	0.000	0.000	0.000	0.000
77	B	77	LYS	1	0.892	0.942	22.617	-0.153	-0.153	0.000	0.000	0.000	0.000
78	B	78	VAL	0	0.026	0.014	18.161	-0.011	-0.011	0.000	0.000	0.000	0.000
79	B	79	LEU	0	0.061	0.031	17.915	-0.011	-0.011	0.000	0.000	0.000	0.000
80	B	80	LYS	1	0.864	0.922	21.480	-0.117	-0.117	0.000	0.000	0.000	0.000
81	B	81	ILE	0	-0.053	-0.021	22.716	-0.012	-0.012	0.000	0.000	0.000	0.000
82	B	82	VAL	0	-0.028	0.006	19.257	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	83	ASP	-1	-0.875	-0.933	22.486	0.065	0.065	0.000	0.000	0.000	0.000
84	B	84	SER	0	-0.025	-0.034	22.837	0.005	0.005	0.000	0.000	0.000	0.000
85	B	85	ASN	0	-0.035	-0.032	23.074	0.001	0.001	0.000	0.000	0.000	0.000
86	B	86	ASP	-1	-0.816	-0.866	20.287	0.080	0.080	0.000	0.000	0.000	0.000
87	B	87	SER	0	-0.007	0.009	16.129	0.002	0.002	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.010	-0.024	14.763	0.019	0.019	0.000	0.000	0.000	0.000
89	B	89	SER	0	-0.021	-0.007	9.869	-0.052	-0.052	0.000	0.000	0.000	0.000
90	B	90	LEU	0	0.000	0.017	9.171	0.065	0.065	0.000	0.000	0.000	0.000
91	B	91	ARG	1	0.903	0.935	4.742	-0.913	-0.786	-0.001	-0.017	-0.109	0.000
92	B	92	HIS	0	-0.052	-0.036	4.110	0.033	0.319	-0.001	-0.049	-0.236	0.000
93	B	93	ASP	-1	-0.886	-0.945	2.665	-0.328	3.831	4.358	-3.968	-4.550	-0.040
94	B	94	ASP	-1	-0.972	-1.025	2.286	-3.263	-1.646	1.248	-0.133	-2.733	-0.012
95	B	95	ASP	-1	-0.908	-0.947	3.569	-0.752	-0.265	0.028	-0.179	-0.336	-0.002
96	B	96	SER	0	-0.067	-0.014	6.650	-0.070	-0.070	0.000	0.000	0.000	0.000
97	B	97	ASP	-1	-0.908	-0.958	8.380	0.302	0.302	0.000	0.000	0.000	0.000
98	B	98	VAL	0	-0.009	-0.017	9.460	-0.148	-0.148	0.000	0.000	0.000	0.000
99	B	99	VAL	0	-0.014	0.021	8.403	0.214	0.214	0.000	0.000	0.000	0.000
100	B	100	THR	0	0.010	-0.010	9.223	-0.116	-0.116	0.000	0.000	0.000	0.000
101	B	101	LEU	0	-0.031	-0.020	10.719	-0.028	-0.028	0.000	0.000	0.000	0.000
102	B	102	THR	0	-0.010	-0.017	11.842	-0.017	-0.017	0.000	0.000	0.000	0.000
103	B	103	SER	0	-0.021	0.008	14.183	-0.025	-0.025	0.000	0.000	0.000	0.000
104	B	104	GLU	-1	-0.927	-0.973	16.496	0.133	0.133	0.000	0.000	0.000	0.000
105	B	105	ASN	0	-0.037	-0.007	18.882	-0.008	-0.008	0.000	0.000	0.000	0.000
106	B	106	PRO	0	0.038	0.016	21.319	0.000	0.000	0.000	0.000	0.000	0.000
107	B	107	GLU	-1	-0.926	-0.974	23.083	0.044	0.044	0.000	0.000	0.000	0.000
108	B	108	LYS	1	0.908	0.956	17.777	-0.073	-0.073	0.000	0.000	0.000	0.000
109	B	109	THR	0	0.003	0.010	22.664	0.003	0.003	0.000	0.000	0.000	0.000
110	B	110	ARG	1	0.862	0.904	22.777	-0.084	-0.084	0.000	0.000	0.000	0.000
111	B	111	LYS	1	1.008	0.993	14.257	-0.227	-0.227	0.000	0.000	0.000	0.000
112	B	112	CYS	0	-0.108	-0.042	18.913	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	113	GLU	-1	-0.892	-0.967	12.407	0.363	0.363	0.000	0.000	0.000	0.000
114	B	114	TYR	0	-0.033	-0.011	15.798	-0.018	-0.018	0.000	0.000	0.000	0.000
115	B	115	GLN	0	0.043	0.024	13.100	0.063	0.063	0.000	0.000	0.000	0.000
116	B	116	LEU	0	-0.052	-0.031	13.400	-0.055	-0.055	0.000	0.000	0.000	0.000
117	B	117	LYS	1	0.992	0.995	13.216	-0.215	-0.215	0.000	0.000	0.000	0.000
118	B	118	LEU	0	-0.085	-0.028	9.559	-0.020	-0.020	0.000	0.000	0.000	0.000
119	B	119	LEU	0	0.019	0.035	14.032	-0.013	-0.013	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.943	-0.988	14.243	0.387	0.387	0.000	0.000	0.000	0.000
121	B	121	ILE	0	-0.027	-0.017	16.412	-0.040	-0.040	0.000	0.000	0.000	0.000
122	B	122	GLU	-1	-0.954	-0.972	17.245	0.205	0.205	0.000	0.000	0.000	0.000
123	B	123	ALA	0	-0.028	-0.015	18.724	0.005	0.005	0.000	0.000	0.000	0.000
124	B	124	GLU	-1	-0.888	-0.953	19.874	0.159	0.159	0.000	0.000	0.000	0.000
125	B	125	SER	0	-0.075	-0.025	22.703	-0.019	-0.019	0.000	0.000	0.000	0.000
126	B	126	MET	0	-0.024	-0.015	24.901	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	127	GLY	0	0.040	0.017	25.438	0.008	0.008	0.000	0.000	0.000	0.000
128	B	128	ILE	0	-0.076	-0.054	24.253	-0.005	-0.005	0.000	0.000	0.000	0.000
129	B	129	PRO	0	0.001	0.026	27.551	-0.003	-0.003	0.000	0.000	0.000	0.000
130	B	130	GLU	-1	-0.909	-0.961	30.459	0.052	0.052	0.000	0.000	0.000	0.000
131	B	131	MET	0	-0.078	0.094	32.701	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	132	ASP	-1	-0.883	-1.079	35.081	0.025	0.025	0.000	0.000	0.000	0.000
133	B	133	TYR	0	-0.016	-0.008	36.845	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	ARG	1	0.881	0.923	40.370	-0.023	-0.023	0.000	0.000	0.000	0.000
135	B	135	SER	0	-0.025	-0.016	41.899	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	136	THR	0	0.021	0.020	37.884	0.003	0.003	0.000	0.000	0.000	0.000
137	B	137	VAL	0	-0.012	-0.020	39.427	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	138	THR	0	0.021	0.032	36.808	0.004	0.004	0.000	0.000	0.000	0.000
139	B	139	LEU	0	-0.032	-0.016	38.438	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	140	ASN	0	0.049	0.018	38.038	0.004	0.004	0.000	0.000	0.000	0.000
141	B	141	SER	0	0.055	0.022	34.092	0.001	0.001	0.000	0.000	0.000	0.000
142	B	142	ALA	0	0.065	0.017	36.390	0.003	0.003	0.000	0.000	0.000	0.000
143	B	143	GLU	-1	-0.973	-0.975	38.009	0.031	0.031	0.000	0.000	0.000	0.000
144	B	144	PHE	0	0.025	-0.007	35.736	0.000	0.000	0.000	0.000	0.000	0.000
145	B	145	ALA	0	0.006	0.000	36.649	0.001	0.001	0.000	0.000	0.000	0.000
146	B	146	LYS	1	0.779	0.883	38.340	-0.034	-0.034	0.000	0.000	0.000	0.000
147	B	147	ILE	0	0.042	0.014	41.850	0.000	0.000	0.000	0.000	0.000	0.000
148	B	148	VAL	0	-0.023	-0.002	38.014	0.000	0.000	0.000	0.000	0.000	0.000
149	B	149	ARG	1	0.974	0.992	39.362	-0.046	-0.046	0.000	0.000	0.000	0.000
150	B	150	ASP	-1	-0.848	-0.914	41.934	0.036	0.036	0.000	0.000	0.000	0.000
151	B	151	MET	0	-0.077	-0.044	44.471	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	152	GLN	0	0.030	-0.009	39.705	0.000	0.000	0.000	0.000	0.000	0.000
153	B	153	VAL	0	-0.076	-0.019	44.966	0.000	0.000	0.000	0.000	0.000	0.000
154	B	154	PHE	0	-0.088	-0.025	48.137	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	155	GLY	0	0.098	0.054	47.661	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	156	ASP	-1	-0.896	-0.942	43.469	0.047	0.047	0.000	0.000	0.000	0.000
157	B	157	THR	0	-0.067	-0.044	43.188	0.003	0.003	0.000	0.000	0.000	0.000
158	B	158	VAL	0	0.000	0.026	42.221	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	159	THR	0	0.004	-0.005	44.399	0.001	0.001	0.000	0.000	0.000	0.000
160	B	160	ILE	0	-0.020	-0.019	41.314	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	161	ALA	0	-0.020	-0.007	45.597	0.000	0.000	0.000	0.000	0.000	0.000
162	B	162	ILE	0	-0.007	-0.002	42.931	0.000	0.000	0.000	0.000	0.000	0.000
163	B	163	SER	0	0.015	-0.005	47.166	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	164	LYS	1	0.968	0.980	49.937	-0.015	-0.015	0.000	0.000	0.000	0.000
165	B	165	GLU	-1	-0.947	-0.993	50.230	0.015	0.015	0.000	0.000	0.000	0.000
166	B	166	GLY	0	-0.035	-0.019	49.212	0.000	0.000	0.000	0.000	0.000	0.000
167	B	167	VAL	0	0.008	0.017	44.054	0.000	0.000	0.000	0.000	0.000	0.000
168	B	168	LYS	1	0.912	0.965	47.367	-0.025	-0.025	0.000	0.000	0.000	0.000
169	B	169	PHE	0	0.018	0.008	42.038	0.001	0.001	0.000	0.000	0.000	0.000
170	B	170	SER	0	0.017	-0.008	47.244	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	171	SER	0	-0.022	-0.010	47.358	0.002	0.002	0.000	0.000	0.000	0.000
172	B	172	SER	0	-0.105	-0.068	49.278	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	173	GLY	0	0.098	0.045	51.087	0.001	0.001	0.000	0.000	0.000	0.000
174	B	174	ASP	-1	-0.902	-0.944	53.033	0.031	0.031	0.000	0.000	0.000	0.000
175	B	175	VAL	0	-0.052	-0.010	52.602	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	176	GLY	0	0.015	-0.007	54.568	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	177	GLN	0	-0.027	-0.022	53.905	0.000	0.000	0.000	0.000	0.000	0.000
178	B	178	GLY	0	0.018	0.026	52.265	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	179	TYR	0	0.015	-0.023	50.486	0.000	0.000	0.000	0.000	0.000	0.000
180	B	180	THR	0	0.002	0.025	47.305	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	181	PHE	0	-0.031	-0.020	49.029	0.001	0.001	0.000	0.000	0.000	0.000
182	B	182	LEU	0	0.006	0.015	44.518	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	183	GLN	0	0.042	0.016	48.628	0.000	0.000	0.000	0.000	0.000	0.000
184	B	184	ALA	0	0.011	0.001	47.790	0.000	0.000	0.000	0.000	0.000	0.000
185	B	185	ALA	0	-0.053	-0.009	48.323	0.000	0.000	0.000	0.000	0.000	0.000
186	B	186	GLY	0	0.056	0.046	50.657	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	187	VAL	0	0.019	0.006	47.393	0.001	0.001	0.000	0.000	0.000	0.000
188	B	188	SER	0	-0.063	-0.018	50.228	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	189	ASP	-1	-0.791	-0.870	53.428	0.008	0.008	0.000	0.000	0.000	0.000
190	B	190	ARG	1	1.042	1.525	48.193	-0.009	-0.009	0.000	0.000	0.000	0.000
191	B	191	SER	0	0.075	-0.377	51.660	0.000	0.000	0.000	0.000	0.000	0.000
192	B	192	THR	0	-0.162	-0.155	50.266	0.001	0.001	0.000	0.000	0.000	0.000
193	B	193	LYS	1	0.974	0.957	46.913	-0.015	-0.015	0.000	0.000	0.000	0.000
194	B	194	GLY	0	-0.116	-0.125	44.795	0.001	0.001	0.000	0.000	0.000	0.000
195	B	195	VAL	0	-0.056	-0.012	43.310	0.002	0.002	0.000	0.000	0.000	0.000
196	B	196	GLU	-1	-0.929	-0.958	40.055	0.018	0.018	0.000	0.000	0.000	0.000
197	B	197	VAL	0	-0.009	-0.001	42.157	0.002	0.002	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.003	-0.014	41.886	-0.002	-0.002	0.000	0.000	0.000	0.000
199	B	199	MET	0	-0.061	-0.011	43.066	0.001	0.001	0.000	0.000	0.000	0.000
200	B	200	GLU	-1	-0.881	-0.906	44.827	0.018	0.018	0.000	0.000	0.000	0.000
201	B	201	GLU	-1	-0.880	-0.963	46.356	0.018	0.018	0.000	0.000	0.000	0.000
202	B	202	PRO	0	-0.035	0.000	47.518	0.001	0.001	0.000	0.000	0.000	0.000
203	B	203	ILE	0	-0.038	-0.019	43.553	0.000	0.000	0.000	0.000	0.000	0.000
204	B	204	THR	0	0.016	-0.018	46.716	0.000	0.000	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.003	0.021	41.289	0.000	0.000	0.000	0.000	0.000	0.000
206	B	206	SER	0	0.032	0.005	43.987	0.000	0.000	0.000	0.000	0.000	0.000
207	B	207	PHE	0	0.046	0.033	38.912	0.001	0.001	0.000	0.000	0.000	0.000
208	B	208	ALA	0	0.037	0.009	38.439	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	209	LEU	0	0.014	0.004	38.749	0.003	0.003	0.000	0.000	0.000	0.000
210	B	210	ARG	1	0.942	0.987	33.475	-0.078	-0.078	0.000	0.000	0.000	0.000
211	B	211	PHE	0	0.035	0.011	32.491	0.002	0.002	0.000	0.000	0.000	0.000
212	B	212	MET	0	0.025	0.018	34.309	0.003	0.003	0.000	0.000	0.000	0.000
213	B	213	GLY	0	0.024	0.015	35.607	0.000	0.000	0.000	0.000	0.000	0.000
214	B	214	ILE	0	-0.063	-0.033	30.128	0.000	0.000	0.000	0.000	0.000	0.000
215	B	215	PHE	0	0.001	-0.010	30.914	0.002	0.002	0.000	0.000	0.000	0.000
216	B	216	ALA	0	0.055	0.025	31.399	0.001	0.001	0.000	0.000	0.000	0.000
217	B	217	LYS	1	0.877	0.953	29.046	-0.088	-0.088	0.000	0.000	0.000	0.000
218	B	218	GLY	0	0.052	0.002	28.893	0.001	0.001	0.000	0.000	0.000	0.000
219	B	219	SER	0	-0.053	-0.025	29.935	-0.003	-0.003	0.000	0.000	0.000	0.000
220	B	220	THR	0	-0.110	-0.047	28.726	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	221	LEU	0	-0.053	-0.030	24.345	0.000	0.000	0.000	0.000	0.000	0.000
222	B	222	SER	0	0.002	0.002	27.954	-0.006	-0.006	0.000	0.000	0.000	0.000
223	B	223	GLU	-1	-0.886	-0.948	30.346	0.030	0.030	0.000	0.000	0.000	0.000
224	B	224	ARG	1	0.867	0.952	33.542	-0.025	-0.025	0.000	0.000	0.000	0.000
225	B	225	VAL	0	0.015	0.021	32.881	0.003	0.003	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.010	-0.006	33.834	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	227	LEU	0	-0.026	-0.014	34.213	0.004	0.004	0.000	0.000	0.000	0.000
228	B	228	LYS	1	0.938	0.977	32.408	-0.037	-0.037	0.000	0.000	0.000	0.000
229	B	229	PHE	0	0.009	-0.009	36.711	0.004	0.004	0.000	0.000	0.000	0.000
230	B	230	ALA	0	0.083	0.059	38.699	-0.002	-0.002	0.000	0.000	0.000	0.000
231	B	231	LYS	1	0.924	0.941	40.524	-0.026	-0.026	0.000	0.000	0.000	0.000
232	B	232	ASP	-1	-0.902	-0.951	42.362	0.034	0.034	0.000	0.000	0.000	0.000
233	B	233	SER	0	-0.017	-0.009	36.792	0.002	0.002	0.000	0.000	0.000	0.000
234	B	234	PRO	0	-0.040	-0.018	34.213	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	235	CYS	0	-0.050	0.004	35.947	-0.002	-0.002	0.000	0.000	0.000	0.000
236	B	236	MET	0	0.015	-0.006	30.273	0.005	0.005	0.000	0.000	0.000	0.000
237	B	237	VAL	0	-0.036	-0.013	32.063	-0.005	-0.005	0.000	0.000	0.000	0.000
238	B	238	GLU	-1	-0.905	-0.953	28.466	0.049	0.049	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.003	0.001	28.137	-0.004	-0.004	0.000	0.000	0.000	0.000
240	B	240	GLY	0	0.057	0.016	27.213	0.004	0.004	0.000	0.000	0.000	0.000
241	B	241	ILE	0	-0.020	-0.009	22.177	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	242	ASP	-1	-0.883	-0.939	23.926	0.027	0.027	0.000	0.000	0.000	0.000
243	B	243	ASN	0	-0.065	-0.048	25.063	-0.005	-0.005	0.000	0.000	0.000	0.000
244	B	244	VAL	0	0.049	0.042	19.993	-0.006	-0.006	0.000	0.000	0.000	0.000
245	B	245	GLY	0	0.045	0.005	19.962	0.003	0.003	0.000	0.000	0.000	0.000
246	B	246	TYR	0	-0.115	-0.047	21.814	-0.010	-0.010	0.000	0.000	0.000	0.000
247	B	247	LEU	0	0.016	0.017	22.753	0.012	0.012	0.000	0.000	0.000	0.000
248	B	248	ARG	1	0.877	0.944	25.005	-0.066	-0.066	0.000	0.000	0.000	0.000
249	B	249	TYR	0	0.015	0.013	26.524	0.009	0.009	0.000	0.000	0.000	0.000
250	B	250	TYR	0	0.046	0.012	26.673	-0.007	-0.007	0.000	0.000	0.000	0.000
251	B	251	LEU	0	-0.032	-0.015	31.061	0.006	0.006	0.000	0.000	0.000	0.000
252	B	252	ALA	0	0.037	0.031	34.032	-0.005	-0.005	0.000	0.000	0.000	0.000
253	B	253	PRO	0	-0.007	-0.006	36.707	0.000	0.000	0.000	0.000	0.000	0.000
254	B	254	LYS	1	0.909	0.951	40.250	-0.047	-0.047	0.000	0.000	0.000	0.000
255	B	255	VAL	0	-0.028	-0.022	43.073	-0.002	-0.002	0.000	0.000	0.000	0.000
256	B	256	ASP	-1	-0.952	-0.958	46.032	0.034	0.034	0.000	0.000	0.000	0.000

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