FMO DATABASE

FMODB ID: 5JR7Z

Calculation Name: 1R52-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R52

Chain ID: B

ChEMBL ID:

UniProt ID: P28777

Base Structure: X-ray

Registration Date: 2023-09-22

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	282
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3719580.648291
FMO2-HF: Nuclear repulsion	3610795.395801
FMO2-HF: Total energy	-108785.252491
FMO2-MP2: Total energy	-109096.293725

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.
-0.835	0.21	8.25	-3.794	-5.501	-0.01

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 : -0.010 / q_NPA : -0.016

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	THR	0	-0.031	-0.028	1.572	0.528	-0.027	7.602	-3.231	-3.816	0.008
4	B	4	PHE	0	-0.049	-0.020	2.789	-1.816	-0.216	0.648	-0.563	-1.685	-0.018
5	B	5	GLY	0	0.086	0.050	5.498	-0.112	-0.112	0.000	0.000	0.000	0.000
6	B	6	LYS	1	0.915	0.945	6.607	0.493	0.493	0.000	0.000	0.000	0.000
7	B	7	LEU	0	-0.058	-0.027	8.913	-0.009	-0.009	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.007	0.002	12.069	-0.016	-0.016	0.000	0.000	0.000	0.000
9	B	9	ARG	1	0.829	0.921	7.398	-0.380	-0.380	0.000	0.000	0.000	0.000
10	B	10	VAL	0	0.026	0.011	7.521	-0.107	-0.107	0.000	0.000	0.000	0.000
11	B	11	THR	0	0.001	0.011	5.390	-0.038	-0.038	0.000	0.000	0.000	0.000
12	B	12	THR	0	-0.047	-0.015	6.715	0.087	0.087	0.000	0.000	0.000	0.000
13	B	13	TYR	0	0.025	0.012	8.162	-0.016	-0.016	0.000	0.000	0.000	0.000
14	B	14	GLY	0	0.053	-0.019	10.612	-0.016	-0.016	0.000	0.000	0.000	0.000
15	B	15	GLU	-1	-0.938	-0.952	12.195	0.194	0.194	0.000	0.000	0.000	0.000
16	B	16	SER	0	0.009	-0.013	14.602	-0.012	-0.012	0.000	0.000	0.000	0.000
17	B	17	HIS	0	0.000	0.000	17.003	-0.014	-0.014	0.000	0.000	0.000	0.000
18	B	18	CYS	0	-0.055	-0.023	17.270	0.009	0.009	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.976	0.996	19.769	-0.050	-0.050	0.000	0.000	0.000	0.000
20	B	20	SER	0	-0.037	-0.014	19.328	0.007	0.007	0.000	0.000	0.000	0.000
21	B	21	VAL	0	-0.009	0.014	14.525	0.011	0.011	0.000	0.000	0.000	0.000
22	B	22	GLY	0	0.006	0.002	14.123	0.011	0.011	0.000	0.000	0.000	0.000
23	B	23	CYS	0	-0.037	-0.046	10.875	-0.081	-0.081	0.000	0.000	0.000	0.000
24	B	24	ILE	0	-0.004	0.022	10.459	0.036	0.036	0.000	0.000	0.000	0.000
25	B	25	VAL	0	-0.015	-0.008	10.344	0.000	0.000	0.000	0.000	0.000	0.000
26	B	26	ASP	-1	-0.841	-0.933	11.010	0.173	0.173	0.000	0.000	0.000	0.000
27	B	27	GLY	0	0.033	0.024	12.410	0.026	0.026	0.000	0.000	0.000	0.000
28	B	28	VAL	0	-0.054	-0.011	14.823	-0.018	-0.018	0.000	0.000	0.000	0.000
29	B	29	PRO	0	0.019	0.025	17.418	0.004	0.004	0.000	0.000	0.000	0.000
30	B	30	PRO	0	0.040	0.023	20.831	-0.005	-0.005	0.000	0.000	0.000	0.000
31	B	31	GLY	0	-0.002	-0.004	23.555	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	32	MET	0	-0.027	-0.020	20.794	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	33	SER	0	0.009	0.005	25.124	0.003	0.003	0.000	0.000	0.000	0.000
34	B	34	LEU	0	-0.036	-0.016	20.110	-0.005	-0.005	0.000	0.000	0.000	0.000
35	B	35	THR	0	0.013	0.007	24.756	0.005	0.005	0.000	0.000	0.000	0.000
36	B	36	GLU	-1	-0.753	-0.898	23.690	-0.036	-0.036	0.000	0.000	0.000	0.000
37	B	37	ALA	0	-0.061	-0.026	24.848	-0.008	-0.008	0.000	0.000	0.000	0.000
38	B	38	ASP	-1	-0.775	-0.871	23.744	-0.046	-0.046	0.000	0.000	0.000	0.000
39	B	39	ILE	0	0.020	0.005	19.540	-0.010	-0.010	0.000	0.000	0.000	0.000
40	B	40	GLN	0	-0.045	-0.020	22.392	-0.005	-0.005	0.000	0.000	0.000	0.000
41	B	41	PRO	0	0.079	0.034	24.605	-0.006	-0.006	0.000	0.000	0.000	0.000
42	B	42	GLN	0	0.107	0.046	20.692	0.009	0.009	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.057	-0.025	18.973	-0.011	-0.011	0.000	0.000	0.000	0.000
44	B	44	THR	0	-0.073	-0.053	22.499	0.001	0.001	0.000	0.000	0.000	0.000
45	B	45	ARG	1	0.806	0.906	24.476	0.107	0.107	0.000	0.000	0.000	0.000
46	B	46	ARG	1	0.974	1.010	17.756	0.182	0.182	0.000	0.000	0.000	0.000
47	B	47	ARG	1	0.897	0.966	22.632	0.074	0.074	0.000	0.000	0.000	0.000
48	B	62	ARG	1	0.937	0.957	23.878	0.028	0.028	0.000	0.000	0.000	0.000
49	B	63	VAL	0	-0.014	-0.018	20.296	-0.004	-0.004	0.000	0.000	0.000	0.000
50	B	64	GLU	-1	-0.938	-0.963	21.616	-0.004	-0.004	0.000	0.000	0.000	0.000
51	B	65	ILE	0	-0.023	-0.007	20.439	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	66	GLN	0	-0.035	-0.023	19.476	0.006	0.006	0.000	0.000	0.000	0.000
53	B	67	SER	0	-0.004	-0.020	17.968	0.007	0.007	0.000	0.000	0.000	0.000
54	B	68	GLY	0	0.038	0.011	19.643	-0.007	-0.007	0.000	0.000	0.000	0.000
55	B	69	THR	0	-0.036	-0.016	20.568	-0.003	-0.003	0.000	0.000	0.000	0.000
56	B	70	GLU	-1	-0.896	-0.944	23.926	0.012	0.012	0.000	0.000	0.000	0.000
57	B	71	PHE	0	-0.026	-0.016	27.570	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	72	GLY	0	0.009	0.014	27.763	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	73	LYS	1	0.918	0.957	26.562	0.009	0.009	0.000	0.000	0.000	0.000
60	B	74	THR	0	-0.014	-0.016	21.445	0.001	0.001	0.000	0.000	0.000	0.000
61	B	75	LEU	0	0.010	-0.007	22.409	0.001	0.001	0.000	0.000	0.000	0.000
62	B	76	GLY	0	-0.036	-0.001	20.218	0.002	0.002	0.000	0.000	0.000	0.000
63	B	77	THR	0	-0.014	-0.006	18.394	0.007	0.007	0.000	0.000	0.000	0.000
64	B	78	PRO	0	0.024	-0.005	14.379	-0.008	-0.008	0.000	0.000	0.000	0.000
65	B	79	ILE	0	0.016	0.033	15.369	-0.009	-0.009	0.000	0.000	0.000	0.000
66	B	80	ALA	0	-0.004	0.011	15.062	-0.013	-0.013	0.000	0.000	0.000	0.000
67	B	81	MET	0	-0.033	0.004	15.478	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	82	MET	0	0.031	0.023	16.196	-0.017	-0.017	0.000	0.000	0.000	0.000
69	B	83	ILE	0	-0.017	-0.016	17.148	0.002	0.002	0.000	0.000	0.000	0.000
70	B	84	LYS	1	0.960	0.981	20.058	0.023	0.023	0.000	0.000	0.000	0.000
71	B	127	ARG	1	0.937	0.959	6.706	-0.602	-0.602	0.000	0.000	0.000	0.000
72	B	128	GLU	-1	-0.871	-0.934	11.097	-0.184	-0.184	0.000	0.000	0.000	0.000
73	B	129	THR	0	-0.012	-0.012	11.008	-0.119	-0.119	0.000	0.000	0.000	0.000
74	B	130	ILE	0	0.035	0.003	13.098	0.010	0.010	0.000	0.000	0.000	0.000
75	B	131	GLY	0	0.053	0.033	12.247	0.027	0.027	0.000	0.000	0.000	0.000
76	B	132	ARG	1	0.880	0.902	8.030	1.117	1.117	0.000	0.000	0.000	0.000
77	B	133	VAL	0	0.009	0.001	12.969	0.050	0.050	0.000	0.000	0.000	0.000
78	B	134	ALA	0	0.003	-0.004	15.785	0.029	0.029	0.000	0.000	0.000	0.000
79	B	135	SER	0	0.007	0.007	12.496	0.026	0.026	0.000	0.000	0.000	0.000
80	B	136	GLY	0	0.030	0.010	14.497	0.029	0.029	0.000	0.000	0.000	0.000
81	B	137	ALA	0	0.017	0.012	15.867	0.024	0.024	0.000	0.000	0.000	0.000
82	B	138	ILE	0	-0.022	-0.007	16.159	0.016	0.016	0.000	0.000	0.000	0.000
83	B	139	ALA	0	-0.004	-0.005	15.355	0.016	0.016	0.000	0.000	0.000	0.000
84	B	140	GLU	-1	-0.858	-0.925	17.390	-0.105	-0.105	0.000	0.000	0.000	0.000
85	B	141	LYS	1	0.832	0.903	20.537	0.048	0.048	0.000	0.000	0.000	0.000
86	B	142	PHE	0	0.012	-0.017	19.221	0.008	0.008	0.000	0.000	0.000	0.000
87	B	143	LEU	0	0.023	0.003	18.790	0.006	0.006	0.000	0.000	0.000	0.000
88	B	144	ALA	0	0.000	0.036	22.515	0.002	0.002	0.000	0.000	0.000	0.000
89	B	145	GLN	0	-0.097	-0.056	25.030	0.007	0.007	0.000	0.000	0.000	0.000
90	B	146	ASN	0	-0.069	-0.034	23.582	0.004	0.004	0.000	0.000	0.000	0.000
91	B	147	SER	0	-0.028	-0.046	24.919	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	148	ASN	0	-0.028	0.000	27.102	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	149	VAL	0	0.061	0.056	23.148	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	150	GLU	-1	-0.876	-0.926	26.129	-0.061	-0.061	0.000	0.000	0.000	0.000
95	B	151	ILE	0	-0.007	-0.008	20.120	-0.005	-0.005	0.000	0.000	0.000	0.000
96	B	152	VAL	0	-0.030	-0.011	24.065	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	153	ALA	0	0.009	0.007	22.316	-0.004	-0.004	0.000	0.000	0.000	0.000
98	B	154	PHE	0	-0.042	-0.038	24.408	0.007	0.007	0.000	0.000	0.000	0.000
99	B	155	VAL	0	0.015	0.017	25.816	-0.010	-0.010	0.000	0.000	0.000	0.000
100	B	156	THR	0	0.007	-0.025	27.052	0.007	0.007	0.000	0.000	0.000	0.000
101	B	157	GLN	0	-0.018	-0.029	27.547	0.002	0.002	0.000	0.000	0.000	0.000
102	B	158	ILE	0	-0.010	-0.009	27.139	-0.009	-0.009	0.000	0.000	0.000	0.000
103	B	159	GLY	0	0.026	0.015	28.460	0.007	0.007	0.000	0.000	0.000	0.000
104	B	160	GLU	-1	-0.975	-0.992	30.231	-0.053	-0.053	0.000	0.000	0.000	0.000
105	B	161	ILE	0	-0.051	-0.005	32.993	0.002	0.002	0.000	0.000	0.000	0.000
106	B	162	LYS	1	0.962	0.966	30.640	0.063	0.063	0.000	0.000	0.000	0.000
107	B	163	MET	0	-0.020	0.005	31.524	0.004	0.004	0.000	0.000	0.000	0.000
108	B	164	ASN	0	-0.008	-0.004	32.795	-0.006	-0.006	0.000	0.000	0.000	0.000
109	B	165	ARG	1	0.842	0.904	26.823	0.100	0.100	0.000	0.000	0.000	0.000
110	B	166	ASP	-1	-0.793	-0.891	31.435	-0.064	-0.064	0.000	0.000	0.000	0.000
111	B	167	SER	0	-0.092	-0.060	31.134	0.001	0.001	0.000	0.000	0.000	0.000
112	B	168	PHE	0	0.022	-0.006	32.984	0.001	0.001	0.000	0.000	0.000	0.000
113	B	169	ASP	-1	-0.820	-0.894	36.361	-0.047	-0.047	0.000	0.000	0.000	0.000
114	B	170	PRO	0	0.003	-0.013	37.036	-0.003	-0.003	0.000	0.000	0.000	0.000
115	B	171	GLU	-1	-0.950	-0.978	38.564	-0.045	-0.045	0.000	0.000	0.000	0.000
116	B	172	PHE	0	-0.010	0.002	29.274	-0.004	-0.004	0.000	0.000	0.000	0.000
117	B	173	GLN	0	-0.018	-0.028	32.327	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	174	HIS	0	0.036	0.027	34.653	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	175	LEU	0	-0.019	-0.007	31.995	0.000	0.000	0.000	0.000	0.000	0.000
120	B	176	LEU	0	-0.030	-0.011	28.482	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	177	ASN	0	0.042	0.031	31.114	-0.004	-0.004	0.000	0.000	0.000	0.000
122	B	178	THR	0	-0.038	-0.027	33.607	0.002	0.002	0.000	0.000	0.000	0.000
123	B	179	ILE	0	-0.113	-0.022	29.818	0.002	0.002	0.000	0.000	0.000	0.000
124	B	180	THR	0	0.076	0.040	30.549	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	181	ARG	1	0.884	0.918	22.780	0.105	0.105	0.000	0.000	0.000	0.000
126	B	182	GLU	-1	-0.931	-0.945	29.650	-0.049	-0.049	0.000	0.000	0.000	0.000
127	B	183	LYS	1	0.973	0.980	33.069	0.057	0.057	0.000	0.000	0.000	0.000
128	B	184	VAL	0	-0.022	0.007	28.346	0.001	0.001	0.000	0.000	0.000	0.000
129	B	185	ASP	-1	-0.818	-0.924	29.174	-0.085	-0.085	0.000	0.000	0.000	0.000
130	B	186	SER	0	-0.076	-0.033	31.773	0.004	0.004	0.000	0.000	0.000	0.000
131	B	187	MET	0	-0.036	-0.008	33.760	0.003	0.003	0.000	0.000	0.000	0.000
132	B	188	GLY	0	0.025	0.021	34.055	0.002	0.002	0.000	0.000	0.000	0.000
133	B	189	PRO	0	-0.038	-0.049	30.164	-0.005	-0.005	0.000	0.000	0.000	0.000
134	B	190	ILE	0	-0.027	-0.003	29.120	-0.007	-0.007	0.000	0.000	0.000	0.000
135	B	191	ARG	1	0.789	0.894	24.688	0.098	0.098	0.000	0.000	0.000	0.000
136	B	192	CYS	0	0.021	0.017	29.478	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	193	PRO	0	-0.012	-0.011	31.102	0.004	0.004	0.000	0.000	0.000	0.000
138	B	194	ASP	-1	-0.728	-0.846	34.148	-0.051	-0.051	0.000	0.000	0.000	0.000
139	B	195	ALA	0	0.036	-0.005	36.508	0.000	0.000	0.000	0.000	0.000	0.000
140	B	196	SER	0	-0.090	-0.044	39.100	0.002	0.002	0.000	0.000	0.000	0.000
141	B	197	VAL	0	0.018	-0.011	35.150	0.001	0.001	0.000	0.000	0.000	0.000
142	B	198	ALA	0	0.013	0.008	34.626	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	199	GLY	0	0.046	0.011	35.304	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	200	LEU	0	-0.005	-0.003	37.301	0.002	0.002	0.000	0.000	0.000	0.000
145	B	201	MET	0	0.013	0.038	31.224	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	202	VAL	0	0.013	0.011	33.392	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	203	LYS	1	0.967	0.986	34.708	0.037	0.037	0.000	0.000	0.000	0.000
148	B	204	GLU	-1	-0.881	-0.943	32.518	-0.049	-0.049	0.000	0.000	0.000	0.000
149	B	205	ILE	0	-0.048	-0.048	29.276	0.000	0.000	0.000	0.000	0.000	0.000
150	B	206	GLU	-1	-0.919	-0.966	32.428	-0.041	-0.041	0.000	0.000	0.000	0.000
151	B	207	LYS	1	0.930	0.974	35.431	0.044	0.044	0.000	0.000	0.000	0.000
152	B	208	TYR	0	0.009	-0.007	31.362	0.002	0.002	0.000	0.000	0.000	0.000
153	B	209	ARG	1	0.940	0.981	29.990	0.051	0.051	0.000	0.000	0.000	0.000
154	B	210	GLY	0	-0.016	0.003	33.402	0.003	0.003	0.000	0.000	0.000	0.000
155	B	211	ASN	0	-0.111	-0.070	34.939	0.001	0.001	0.000	0.000	0.000	0.000
156	B	212	LYS	1	0.910	0.964	32.737	0.020	0.020	0.000	0.000	0.000	0.000
157	B	213	ASP	-1	-0.852	-0.903	29.709	-0.040	-0.040	0.000	0.000	0.000	0.000
158	B	214	SER	0	-0.108	-0.094	26.184	-0.007	-0.007	0.000	0.000	0.000	0.000
159	B	215	ILE	0	0.038	-0.006	27.174	0.001	0.001	0.000	0.000	0.000	0.000
160	B	216	GLY	0	0.005	0.013	24.112	-0.005	-0.005	0.000	0.000	0.000	0.000
161	B	217	GLY	0	0.005	-0.026	23.613	0.011	0.011	0.000	0.000	0.000	0.000
162	B	218	VAL	0	-0.025	0.002	23.359	-0.013	-0.013	0.000	0.000	0.000	0.000
163	B	219	VAL	0	-0.012	0.012	21.128	0.009	0.009	0.000	0.000	0.000	0.000
164	B	220	THR	0	-0.015	-0.016	23.026	-0.006	-0.006	0.000	0.000	0.000	0.000
165	B	221	CYS	0	-0.069	-0.024	20.413	0.005	0.005	0.000	0.000	0.000	0.000
166	B	222	VAL	0	0.045	0.023	23.487	0.001	0.001	0.000	0.000	0.000	0.000
167	B	223	VAL	0	-0.021	-0.025	21.366	-0.004	-0.004	0.000	0.000	0.000	0.000
168	B	224	ARG	1	0.793	0.876	24.801	0.070	0.070	0.000	0.000	0.000	0.000
169	B	225	ASN	0	0.004	-0.010	27.334	0.000	0.000	0.000	0.000	0.000	0.000
170	B	226	LEU	0	-0.040	0.002	21.608	0.002	0.002	0.000	0.000	0.000	0.000
171	B	227	PRO	0	0.051	0.026	24.041	0.001	0.001	0.000	0.000	0.000	0.000
172	B	228	THR	0	0.045	0.027	24.894	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	229	GLY	0	-0.039	-0.018	24.286	0.004	0.004	0.000	0.000	0.000	0.000
174	B	230	LEU	0	-0.016	-0.006	19.769	0.001	0.001	0.000	0.000	0.000	0.000
175	B	231	GLY	0	0.027	0.008	17.758	-0.009	-0.009	0.000	0.000	0.000	0.000
176	B	232	GLU	-1	-0.864	-0.903	14.577	-0.039	-0.039	0.000	0.000	0.000	0.000
177	B	233	PRO	0	0.001	-0.007	16.545	-0.013	-0.013	0.000	0.000	0.000	0.000
178	B	234	CYS	0	-0.031	-0.003	17.371	0.001	0.001	0.000	0.000	0.000	0.000
179	B	235	PHE	0	-0.019	-0.034	13.145	-0.005	-0.005	0.000	0.000	0.000	0.000
180	B	236	ASP	-1	-0.900	-0.939	11.126	-0.161	-0.161	0.000	0.000	0.000	0.000
181	B	237	LYS	1	0.901	0.980	13.963	0.129	0.129	0.000	0.000	0.000	0.000
182	B	238	LEU	0	0.073	0.037	16.225	-0.013	-0.013	0.000	0.000	0.000	0.000
183	B	239	GLU	-1	-0.812	-0.933	16.444	-0.133	-0.133	0.000	0.000	0.000	0.000
184	B	240	ALA	0	-0.020	-0.007	14.550	-0.024	-0.024	0.000	0.000	0.000	0.000
185	B	241	MET	0	-0.014	0.015	9.511	-0.061	-0.061	0.000	0.000	0.000	0.000
186	B	242	LEU	0	-0.001	-0.013	12.130	-0.058	-0.058	0.000	0.000	0.000	0.000
187	B	243	ALA	0	0.003	0.007	14.126	-0.044	-0.044	0.000	0.000	0.000	0.000
188	B	244	HIS	0	-0.027	-0.012	5.558	0.075	0.075	0.000	0.000	0.000	0.000
189	B	245	ALA	0	0.017	0.001	9.642	-0.191	-0.191	0.000	0.000	0.000	0.000
190	B	246	MET	0	-0.043	-0.004	10.928	-0.098	-0.098	0.000	0.000	0.000	0.000
191	B	247	LEU	0	0.009	0.014	11.745	-0.006	-0.006	0.000	0.000	0.000	0.000
192	B	248	SER	0	-0.052	0.025	7.181	-0.080	-0.080	0.000	0.000	0.000	0.000
193	B	249	ILE	0	-0.014	-0.015	9.077	-0.072	-0.072	0.000	0.000	0.000	0.000
194	B	250	PRO	0	-0.005	-0.006	11.241	0.060	0.060	0.000	0.000	0.000	0.000
195	B	251	ALA	0	-0.026	-0.023	12.833	0.037	0.037	0.000	0.000	0.000	0.000
196	B	252	SER	0	-0.010	0.011	13.392	0.045	0.045	0.000	0.000	0.000	0.000
197	B	253	LYS	1	0.893	0.935	14.932	0.147	0.147	0.000	0.000	0.000	0.000
198	B	254	GLY	0	0.034	0.002	17.015	0.022	0.022	0.000	0.000	0.000	0.000
199	B	255	PHE	0	0.034	0.006	16.901	-0.023	-0.023	0.000	0.000	0.000	0.000
200	B	256	GLU	-1	-0.838	-0.896	18.955	-0.104	-0.104	0.000	0.000	0.000	0.000
201	B	257	ILE	0	0.012	-0.017	21.017	-0.006	-0.006	0.000	0.000	0.000	0.000
202	B	258	GLY	0	0.043	0.029	23.269	0.005	0.005	0.000	0.000	0.000	0.000
203	B	259	SER	0	0.004	0.006	26.872	-0.004	-0.004	0.000	0.000	0.000	0.000
204	B	260	GLY	0	-0.039	-0.006	25.703	0.001	0.001	0.000	0.000	0.000	0.000
205	B	261	PHE	0	-0.021	-0.038	22.866	0.004	0.004	0.000	0.000	0.000	0.000
206	B	262	GLN	0	0.028	0.018	27.997	0.009	0.009	0.000	0.000	0.000	0.000
207	B	263	GLY	0	0.032	0.006	30.613	0.005	0.005	0.000	0.000	0.000	0.000
208	B	264	VAL	0	-0.030	-0.009	29.489	0.003	0.003	0.000	0.000	0.000	0.000
209	B	265	SER	0	-0.119	-0.056	32.257	0.005	0.005	0.000	0.000	0.000	0.000
210	B	266	VAL	0	0.032	0.037	35.137	0.004	0.004	0.000	0.000	0.000	0.000
211	B	267	PRO	0	0.019	0.008	35.885	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	268	GLY	0	0.024	0.002	36.293	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	269	SER	0	-0.006	-0.014	37.359	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	270	LYN	0	0.008	-0.037	39.198	0.001	0.001	0.000	0.000	0.000	0.000
215	B	271	HIS	0	-0.066	0.007	32.121	-0.005	-0.005	0.000	0.000	0.000	0.000
216	B	272	ASN	0	-0.092	-0.067	34.829	-0.003	-0.003	0.000	0.000	0.000	0.000
217	B	273	ASP	-1	-0.871	-0.917	37.225	-0.038	-0.038	0.000	0.000	0.000	0.000
218	B	274	PRO	0	-0.032	-0.033	40.035	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	275	PHE	0	-0.013	0.004	41.709	0.001	0.001	0.000	0.000	0.000	0.000
220	B	276	TYR	-1	-0.804	-0.864	40.446	-0.043	-0.043	0.000	0.000	0.000	0.000
221	B	286	THR	0	-0.047	-0.043	40.407	0.001	0.001	0.000	0.000	0.000	0.000
222	B	287	LYS	1	0.889	0.954	34.461	0.051	0.051	0.000	0.000	0.000	0.000
223	B	288	THR	0	-0.005	0.008	35.233	0.001	0.001	0.000	0.000	0.000	0.000
224	B	289	ASN	0	0.037	0.014	28.938	-0.004	-0.004	0.000	0.000	0.000	0.000
225	B	290	ASN	0	0.113	0.101	31.255	-0.005	-0.005	0.000	0.000	0.000	0.000
226	B	291	SER	0	-0.021	-0.001	27.760	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	292	GLY	0	0.048	0.007	25.610	-0.007	-0.007	0.000	0.000	0.000	0.000
228	B	293	GLY	0	0.017	0.020	24.807	-0.007	-0.007	0.000	0.000	0.000	0.000
229	B	294	VAL	0	-0.023	-0.002	21.690	0.002	0.002	0.000	0.000	0.000	0.000
230	B	295	GLN	0	0.026	-0.005	24.990	0.002	0.002	0.000	0.000	0.000	0.000
231	B	296	GLY	0	-0.023	-0.010	24.724	0.002	0.002	0.000	0.000	0.000	0.000
232	B	297	GLY	0	-0.019	-0.017	20.827	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	298	ILE	0	-0.002	-0.010	20.303	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	299	SER	0	0.001	-0.025	22.300	0.001	0.001	0.000	0.000	0.000	0.000
235	B	300	ASN	0	0.042	0.010	24.087	0.003	0.003	0.000	0.000	0.000	0.000
236	B	301	GLY	0	0.013	0.007	27.169	0.004	0.004	0.000	0.000	0.000	0.000
237	B	302	GLU	-1	-0.995	-0.982	28.961	-0.058	-0.058	0.000	0.000	0.000	0.000
238	B	303	ASN	0	-0.011	-0.026	27.928	-0.002	-0.002	0.000	0.000	0.000	0.000
239	B	304	ILE	0	-0.010	0.011	21.529	-0.002	-0.002	0.000	0.000	0.000	0.000
240	B	305	TYR	0	-0.072	-0.077	24.354	-0.003	-0.003	0.000	0.000	0.000	0.000
241	B	306	PHE	0	0.014	0.002	18.857	-0.003	-0.003	0.000	0.000	0.000	0.000
242	B	307	SER	0	0.005	0.016	22.278	0.005	0.005	0.000	0.000	0.000	0.000
243	B	308	VAL	0	-0.019	-0.010	17.111	-0.011	-0.011	0.000	0.000	0.000	0.000
244	B	309	PRO	0	0.003	0.024	19.430	0.011	0.011	0.000	0.000	0.000	0.000
245	B	310	PHE	0	0.007	-0.021	16.204	-0.028	-0.028	0.000	0.000	0.000	0.000
246	B	311	LYS	1	0.898	0.945	16.866	0.151	0.151	0.000	0.000	0.000	0.000
247	B	312	SER	0	0.061	0.018	20.346	-0.014	-0.014	0.000	0.000	0.000	0.000
248	B	313	VAL	0	-0.013	0.024	19.077	0.005	0.005	0.000	0.000	0.000	0.000
249	B	337	ARG	1	0.965	0.969	21.276	0.044	0.044	0.000	0.000	0.000	0.000
250	B	338	HIS	0	0.031	0.013	22.835	-0.010	-0.010	0.000	0.000	0.000	0.000
251	B	339	ASP	-1	-0.862	-0.921	21.948	-0.123	-0.123	0.000	0.000	0.000	0.000
252	B	340	PRO	0	-0.039	-0.020	25.104	0.006	0.006	0.000	0.000	0.000	0.000
253	B	341	ALA	0	-0.037	0.002	26.149	-0.004	-0.004	0.000	0.000	0.000	0.000
254	B	342	VAL	0	0.031	0.012	19.900	-0.006	-0.006	0.000	0.000	0.000	0.000
255	B	343	THR	0	0.004	0.015	21.689	-0.017	-0.017	0.000	0.000	0.000	0.000
256	B	344	PRO	0	0.043	0.015	22.860	-0.010	-0.010	0.000	0.000	0.000	0.000
257	B	345	ARG	1	0.912	0.962	21.550	0.114	0.114	0.000	0.000	0.000	0.000
258	B	346	ALA	0	0.037	0.028	18.755	-0.014	-0.014	0.000	0.000	0.000	0.000
259	B	347	ILE	0	-0.023	0.016	19.256	-0.020	-0.020	0.000	0.000	0.000	0.000
260	B	348	PRO	0	0.026	0.009	20.321	-0.009	-0.009	0.000	0.000	0.000	0.000
261	B	349	ILE	0	-0.041	-0.017	14.504	-0.012	-0.012	0.000	0.000	0.000	0.000
262	B	350	VAL	0	0.050	0.000	15.891	-0.039	-0.039	0.000	0.000	0.000	0.000
263	B	351	GLU	-1	-0.763	-0.885	17.503	-0.130	-0.130	0.000	0.000	0.000	0.000
264	B	352	ALA	0	-0.041	-0.013	15.541	0.009	0.009	0.000	0.000	0.000	0.000
265	B	353	MET	0	0.004	0.014	10.710	-0.058	-0.058	0.000	0.000	0.000	0.000
266	B	354	THR	0	0.047	0.009	13.909	0.026	0.026	0.000	0.000	0.000	0.000
267	B	355	ALA	0	0.021	0.008	16.612	0.026	0.026	0.000	0.000	0.000	0.000
268	B	356	LEU	0	-0.055	-0.014	10.857	0.019	0.019	0.000	0.000	0.000	0.000
269	B	357	VAL	0	0.022	0.007	12.166	0.045	0.045	0.000	0.000	0.000	0.000
270	B	358	LEU	0	0.002	-0.003	13.872	0.032	0.032	0.000	0.000	0.000	0.000
271	B	359	ALA	0	0.005	0.002	15.761	0.016	0.016	0.000	0.000	0.000	0.000
272	B	360	ASP	-1	-0.766	-0.883	10.694	0.243	0.243	0.000	0.000	0.000	0.000
273	B	361	ALA	0	0.012	0.005	14.056	0.011	0.011	0.000	0.000	0.000	0.000
274	B	362	LEU	0	-0.009	0.013	16.219	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	363	LEU	0	-0.050	-0.021	15.109	0.002	0.002	0.000	0.000	0.000	0.000
276	B	364	ILE	0	-0.023	-0.032	12.562	0.001	0.001	0.000	0.000	0.000	0.000
277	B	365	GLN	0	-0.010	0.010	16.854	-0.004	-0.004	0.000	0.000	0.000	0.000
278	B	366	LYS	1	1.011	0.998	20.262	0.007	0.007	0.000	0.000	0.000	0.000
279	B	367	ALA	0	-0.104	-0.046	18.512	0.000	0.000	0.000	0.000	0.000	0.000
280	B	368	ARG	1	0.836	0.884	15.541	0.036	0.036	0.000	0.000	0.000	0.000
281	B	369	ASP	-1	-0.896	-0.931	21.987	-0.030	-0.030	0.000	0.000	0.000	0.000
282	B	370	PHE	0	-0.092	-0.028	23.238	0.003	0.003	0.000	0.000	0.000	0.000

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