FMO DATABASE

FMODB ID: 2JM4R

Calculation Name: 4X0R-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4X0R

Chain ID: B

ChEMBL ID:

UniProt ID: P20592

Base Structure: X-ray

Registration Date: 2023-06-22

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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2540262.632938
FMO2-HF: Nuclear repulsion	2449785.324759
FMO2-HF: Total energy	-90477.308178
FMO2-MP2: Total energy	-90739.767794

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:3:GLU)

Summations of interaction energy for fragment #1(B:3:GLU)

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.
-63.197	-57.395	5.517	-4.622	-6.696	-0.009

Interaction energy analysis for fragmet #1(B:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.906 / q_NPA : -0.957

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	5	ASP	-1	-0.844	-0.913	2.372	29.876	32.658	3.983	-2.758	-4.005	-0.025
4	B	6	LYS	1	0.924	0.975	2.347	-66.529	-63.652	1.535	-1.851	-2.562	0.016
5	B	7	MET	0	0.012	-0.016	4.862	-3.122	-2.979	-0.001	-0.013	-0.129	0.000
6	B	8	PHE	0	0.048	0.016	6.958	-3.148	-3.148	0.000	0.000	0.000	0.000
7	B	9	PHE	0	-0.022	-0.002	8.807	-1.422	-1.422	0.000	0.000	0.000	0.000
8	B	10	LEU	0	0.009	-0.003	10.393	-2.006	-2.006	0.000	0.000	0.000	0.000
9	B	11	ILE	0	-0.017	-0.004	11.135	-1.576	-1.576	0.000	0.000	0.000	0.000
10	B	12	GLU	-1	-0.901	-0.959	13.036	18.485	18.485	0.000	0.000	0.000	0.000
11	B	13	LYS	1	0.910	0.972	14.826	-17.929	-17.929	0.000	0.000	0.000	0.000
12	B	14	ILE	0	0.021	0.024	16.871	-1.040	-1.040	0.000	0.000	0.000	0.000
13	B	15	LYS	1	0.978	0.994	17.185	-16.922	-16.922	0.000	0.000	0.000	0.000
14	B	16	MET	0	-0.005	-0.001	18.340	-0.795	-0.795	0.000	0.000	0.000	0.000
15	B	17	PHE	0	-0.005	-0.008	20.697	-0.784	-0.784	0.000	0.000	0.000	0.000
16	B	18	ASN	0	0.008	-0.020	22.219	-0.827	-0.827	0.000	0.000	0.000	0.000
17	B	19	GLN	0	-0.006	0.005	22.607	-0.560	-0.560	0.000	0.000	0.000	0.000
18	B	20	ASP	-1	-0.831	-0.918	24.952	11.727	11.727	0.000	0.000	0.000	0.000
19	B	21	ILE	0	-0.057	-0.023	26.680	-0.533	-0.533	0.000	0.000	0.000	0.000
20	B	22	GLU	-1	-0.754	-0.866	28.005	9.676	9.676	0.000	0.000	0.000	0.000
21	B	23	LYS	1	0.973	0.993	27.426	-11.579	-11.579	0.000	0.000	0.000	0.000
22	B	24	LEU	0	-0.064	-0.035	31.240	-0.416	-0.416	0.000	0.000	0.000	0.000
23	B	25	VAL	0	-0.064	-0.017	32.732	-0.395	-0.395	0.000	0.000	0.000	0.000
24	B	26	GLU	-1	-0.900	-0.956	32.335	9.465	9.465	0.000	0.000	0.000	0.000
25	B	27	GLY	0	-0.042	-0.009	35.510	-0.190	-0.190	0.000	0.000	0.000	0.000
26	B	28	GLU	-1	-0.994	-1.002	32.989	9.237	9.237	0.000	0.000	0.000	0.000
27	B	29	GLU	-1	-0.805	-0.904	32.147	9.209	9.209	0.000	0.000	0.000	0.000
28	B	30	VAL	0	-0.071	-0.052	29.537	-0.141	-0.141	0.000	0.000	0.000	0.000
29	B	31	VAL	0	-0.016	0.005	32.486	0.126	0.126	0.000	0.000	0.000	0.000
30	B	32	ARG	1	0.849	0.885	34.750	-8.431	-8.431	0.000	0.000	0.000	0.000
31	B	33	GLU	-1	-0.883	-0.939	36.479	7.826	7.826	0.000	0.000	0.000	0.000
32	B	34	ASN	0	-0.051	-0.027	39.585	-0.255	-0.255	0.000	0.000	0.000	0.000
33	B	35	GLU	-1	-0.862	-0.907	35.053	8.937	8.937	0.000	0.000	0.000	0.000
34	B	36	THR	0	0.011	0.009	39.819	-0.014	-0.014	0.000	0.000	0.000	0.000
35	B	37	ARG	1	0.905	0.954	35.874	-8.517	-8.517	0.000	0.000	0.000	0.000
36	B	38	LEU	0	-0.007	0.001	36.033	-0.241	-0.241	0.000	0.000	0.000	0.000
37	B	39	TYR	0	0.003	-0.020	38.256	-0.336	-0.336	0.000	0.000	0.000	0.000
38	B	40	ASN	0	-0.022	-0.014	41.073	-0.180	-0.180	0.000	0.000	0.000	0.000
39	B	41	LYS	1	0.928	0.977	38.775	-8.189	-8.189	0.000	0.000	0.000	0.000
40	B	42	ILE	0	0.042	0.023	40.343	-0.147	-0.147	0.000	0.000	0.000	0.000
41	B	43	ARG	1	0.939	0.973	43.923	-7.336	-7.336	0.000	0.000	0.000	0.000
42	B	44	GLU	-1	-0.927	-0.963	46.857	6.172	6.172	0.000	0.000	0.000	0.000
43	B	45	ASP	-1	-0.882	-0.944	47.214	6.415	6.415	0.000	0.000	0.000	0.000
44	B	46	PHE	0	0.037	0.004	44.856	-0.136	-0.136	0.000	0.000	0.000	0.000
45	B	47	LYS	1	0.910	0.958	49.937	-6.145	-6.145	0.000	0.000	0.000	0.000
46	B	48	ASN	0	-0.029	-0.010	52.270	-0.171	-0.171	0.000	0.000	0.000	0.000
47	B	49	TRP	0	0.055	0.017	52.331	-0.151	-0.151	0.000	0.000	0.000	0.000
48	B	50	VAL	0	0.006	-0.001	53.688	-0.130	-0.130	0.000	0.000	0.000	0.000
49	B	51	GLY	0	-0.006	0.003	56.102	-0.126	-0.126	0.000	0.000	0.000	0.000
50	B	52	ILE	0	-0.002	-0.007	56.209	-0.145	-0.145	0.000	0.000	0.000	0.000
51	B	53	LEU	0	0.007	0.010	56.600	-0.126	-0.126	0.000	0.000	0.000	0.000
52	B	54	ALA	0	-0.003	0.002	59.795	-0.117	-0.117	0.000	0.000	0.000	0.000
53	B	55	THR	0	-0.020	-0.003	62.164	-0.142	-0.142	0.000	0.000	0.000	0.000
54	B	56	ASN	0	-0.010	-0.020	61.667	-0.121	-0.121	0.000	0.000	0.000	0.000
55	B	57	THR	0	0.042	0.050	62.719	-0.077	-0.077	0.000	0.000	0.000	0.000
56	B	58	GLN	0	-0.014	0.009	65.439	-0.029	-0.029	0.000	0.000	0.000	0.000
57	B	59	LYS	1	0.920	0.963	67.124	-4.821	-4.821	0.000	0.000	0.000	0.000
58	B	60	VAL	0	0.034	0.007	67.428	-0.074	-0.074	0.000	0.000	0.000	0.000
59	B	61	LYS	1	0.924	0.986	68.465	-4.671	-4.671	0.000	0.000	0.000	0.000
60	B	62	ASN	0	0.035	0.004	71.239	-0.075	-0.075	0.000	0.000	0.000	0.000
61	B	63	ILE	0	-0.013	0.011	72.304	-0.058	-0.058	0.000	0.000	0.000	0.000
62	B	64	ILE	0	0.000	-0.013	72.506	-0.059	-0.059	0.000	0.000	0.000	0.000
63	B	65	HIS	0	-0.005	0.004	75.175	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	66	GLU	-1	-0.901	-0.954	77.185	3.981	3.981	0.000	0.000	0.000	0.000
65	B	67	GLU	-1	-0.953	-0.979	77.167	3.995	3.995	0.000	0.000	0.000	0.000
66	B	68	VAL	0	-0.014	-0.012	77.896	-0.055	-0.055	0.000	0.000	0.000	0.000
67	B	69	GLU	-1	-0.850	-0.925	80.670	3.838	3.838	0.000	0.000	0.000	0.000
68	B	70	LYS	1	0.831	0.935	81.217	-4.010	-4.010	0.000	0.000	0.000	0.000
69	B	71	TYR	0	-0.037	-0.042	80.835	-0.065	-0.065	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.935	-0.969	83.131	3.829	3.829	0.000	0.000	0.000	0.000
71	B	73	LYS	1	0.949	0.964	86.175	-3.779	-3.779	0.000	0.000	0.000	0.000
72	B	74	GLN	0	-0.093	-0.036	87.294	-0.024	-0.024	0.000	0.000	0.000	0.000
73	B	75	ALA	0	-0.062	-0.024	88.798	-0.041	-0.041	0.000	0.000	0.000	0.000
74	B	76	ALA	0	-0.024	0.006	90.614	-0.038	-0.038	0.000	0.000	0.000	0.000
75	B	87	LYS	1	0.963	0.967	74.332	-4.296	-4.296	0.000	0.000	0.000	0.000
76	B	88	THR	0	-0.002	0.001	75.023	0.062	0.062	0.000	0.000	0.000	0.000
77	B	89	PHE	0	0.058	0.023	74.064	0.037	0.037	0.000	0.000	0.000	0.000
78	B	90	GLU	-1	-0.880	-0.944	71.148	4.474	4.474	0.000	0.000	0.000	0.000
79	B	91	ILE	0	-0.022	-0.002	70.165	0.075	0.075	0.000	0.000	0.000	0.000
80	B	92	ILE	0	0.030	0.016	70.071	0.069	0.069	0.000	0.000	0.000	0.000
81	B	93	VAL	0	-0.010	0.002	66.682	0.069	0.069	0.000	0.000	0.000	0.000
82	B	94	HIS	0	0.033	0.017	64.926	0.061	0.061	0.000	0.000	0.000	0.000
83	B	95	GLN	0	0.016	-0.011	65.050	0.053	0.053	0.000	0.000	0.000	0.000
84	B	96	TYR	0	-0.088	-0.086	63.197	0.090	0.090	0.000	0.000	0.000	0.000
85	B	97	ILE	0	0.007	0.012	60.472	0.081	0.081	0.000	0.000	0.000	0.000
86	B	98	GLN	0	0.013	-0.009	59.890	0.102	0.102	0.000	0.000	0.000	0.000
87	B	99	GLN	0	-0.072	-0.029	60.534	0.064	0.064	0.000	0.000	0.000	0.000
88	B	100	LEU	0	-0.046	-0.024	58.028	0.045	0.045	0.000	0.000	0.000	0.000
89	B	101	VAL	0	0.012	0.010	54.948	0.106	0.106	0.000	0.000	0.000	0.000
90	B	102	GLU	-1	-0.870	-0.931	54.718	5.848	5.848	0.000	0.000	0.000	0.000
91	B	103	PRO	0	-0.044	-0.021	54.229	0.115	0.115	0.000	0.000	0.000	0.000
92	B	104	ALA	0	-0.021	-0.003	52.614	0.118	0.118	0.000	0.000	0.000	0.000
93	B	105	LEU	0	0.031	0.006	49.889	0.158	0.158	0.000	0.000	0.000	0.000
94	B	106	SER	0	-0.017	0.005	49.413	0.175	0.175	0.000	0.000	0.000	0.000
95	B	107	MET	0	0.001	0.016	48.374	0.119	0.119	0.000	0.000	0.000	0.000
96	B	108	LEU	0	-0.014	-0.010	43.896	0.171	0.171	0.000	0.000	0.000	0.000
97	B	109	GLN	0	0.027	0.014	44.831	0.210	0.210	0.000	0.000	0.000	0.000
98	B	110	LYS	1	0.957	0.983	44.708	-6.541	-6.541	0.000	0.000	0.000	0.000
99	B	111	ALA	0	0.014	-0.011	43.044	0.163	0.163	0.000	0.000	0.000	0.000
100	B	112	MET	0	0.005	0.007	40.011	0.263	0.263	0.000	0.000	0.000	0.000
101	B	113	GLU	-1	-0.955	-0.970	39.582	7.249	7.249	0.000	0.000	0.000	0.000
102	B	114	ILE	0	-0.057	-0.026	39.488	0.218	0.218	0.000	0.000	0.000	0.000
103	B	115	ILE	0	-0.017	-0.013	35.918	0.231	0.231	0.000	0.000	0.000	0.000
104	B	116	GLN	0	-0.001	0.015	35.405	0.147	0.147	0.000	0.000	0.000	0.000
105	B	117	GLN	0	-0.017	-0.006	34.410	0.140	0.140	0.000	0.000	0.000	0.000
106	B	118	ALA	0	-0.032	-0.017	34.013	0.269	0.269	0.000	0.000	0.000	0.000
107	B	119	PHE	0	0.053	0.004	30.936	0.356	0.356	0.000	0.000	0.000	0.000
108	B	120	ILE	0	-0.019	0.002	29.626	0.428	0.428	0.000	0.000	0.000	0.000
109	B	121	ASN	0	-0.022	-0.026	29.437	0.373	0.373	0.000	0.000	0.000	0.000
110	B	122	VAL	0	0.012	0.019	26.074	0.277	0.277	0.000	0.000	0.000	0.000
111	B	123	ALA	0	0.038	0.019	25.179	0.533	0.533	0.000	0.000	0.000	0.000
112	B	124	LYS	1	0.910	0.959	24.660	-9.457	-9.457	0.000	0.000	0.000	0.000
113	B	125	LYS	1	0.904	0.973	24.433	-11.940	-11.940	0.000	0.000	0.000	0.000
114	B	126	HIS	0	-0.127	-0.068	21.128	0.927	0.927	0.000	0.000	0.000	0.000
115	B	127	PHE	0	-0.001	-0.032	19.013	0.929	0.929	0.000	0.000	0.000	0.000
116	B	128	GLY	0	0.000	0.015	21.596	-0.036	-0.036	0.000	0.000	0.000	0.000
117	B	129	GLU	-1	-0.924	-0.961	19.065	13.795	13.795	0.000	0.000	0.000	0.000
118	B	130	PHE	0	-0.051	-0.011	15.055	0.268	0.268	0.000	0.000	0.000	0.000
119	B	131	PHE	0	0.056	0.015	19.940	-0.281	-0.281	0.000	0.000	0.000	0.000
120	B	132	ASN	0	-0.029	-0.026	19.601	-0.857	-0.857	0.000	0.000	0.000	0.000
121	B	133	LEU	0	0.020	0.014	17.452	-0.313	-0.313	0.000	0.000	0.000	0.000
122	B	134	ASN	0	0.040	0.008	20.933	-0.420	-0.420	0.000	0.000	0.000	0.000
123	B	135	GLN	0	0.007	0.007	24.019	-0.294	-0.294	0.000	0.000	0.000	0.000
124	B	136	THR	0	-0.037	-0.015	22.682	-0.287	-0.287	0.000	0.000	0.000	0.000
125	B	137	VAL	0	0.057	0.048	22.617	-0.345	-0.345	0.000	0.000	0.000	0.000
126	B	138	GLN	0	0.019	-0.011	25.327	-0.203	-0.203	0.000	0.000	0.000	0.000
127	B	139	SER	0	-0.080	-0.042	27.583	-0.339	-0.339	0.000	0.000	0.000	0.000
128	B	140	THR	0	0.019	-0.005	26.402	-0.264	-0.264	0.000	0.000	0.000	0.000
129	B	141	ILE	0	-0.017	-0.012	28.167	-0.256	-0.256	0.000	0.000	0.000	0.000
130	B	142	GLU	-1	-0.892	-0.949	30.775	8.073	8.073	0.000	0.000	0.000	0.000
131	B	143	ASP	-1	-0.902	-0.953	31.691	8.793	8.793	0.000	0.000	0.000	0.000
132	B	144	ILE	0	-0.018	-0.014	29.371	-0.274	-0.274	0.000	0.000	0.000	0.000
133	B	145	LYS	1	0.937	0.991	33.647	-8.220	-8.220	0.000	0.000	0.000	0.000
134	B	146	VAL	0	0.001	0.000	36.309	-0.275	-0.275	0.000	0.000	0.000	0.000
135	B	147	LYS	1	0.904	0.958	33.221	-9.052	-9.052	0.000	0.000	0.000	0.000
136	B	148	HIS	0	-0.036	-0.015	35.317	-0.042	-0.042	0.000	0.000	0.000	0.000
137	B	149	THR	0	0.049	0.002	39.012	-0.152	-0.152	0.000	0.000	0.000	0.000
138	B	150	ALA	0	-0.001	0.015	41.607	-0.196	-0.196	0.000	0.000	0.000	0.000
139	B	151	LYS	1	0.852	0.933	38.027	-8.165	-8.165	0.000	0.000	0.000	0.000
140	B	152	ALA	0	0.019	0.016	43.085	-0.154	-0.154	0.000	0.000	0.000	0.000
141	B	153	GLU	-1	-0.884	-0.939	44.779	6.255	6.255	0.000	0.000	0.000	0.000
142	B	154	ASN	0	-0.038	-0.029	45.939	-0.258	-0.258	0.000	0.000	0.000	0.000
143	B	155	MET	0	-0.011	-0.012	46.453	-0.157	-0.157	0.000	0.000	0.000	0.000
144	B	156	ILE	0	0.016	0.022	48.190	-0.143	-0.143	0.000	0.000	0.000	0.000
145	B	157	GLN	0	0.033	0.012	50.932	-0.235	-0.235	0.000	0.000	0.000	0.000
146	B	158	LEU	0	-0.085	-0.038	51.052	-0.145	-0.145	0.000	0.000	0.000	0.000
147	B	159	GLN	0	-0.005	0.000	52.544	-0.016	-0.016	0.000	0.000	0.000	0.000
148	B	160	PHE	0	0.056	0.014	54.176	-0.117	-0.117	0.000	0.000	0.000	0.000
149	B	161	ARG	1	0.932	0.978	52.866	-5.866	-5.866	0.000	0.000	0.000	0.000
150	B	162	MET	0	-0.004	-0.015	53.719	-0.098	-0.098	0.000	0.000	0.000	0.000
151	B	163	GLU	-1	-0.774	-0.876	58.057	5.357	5.357	0.000	0.000	0.000	0.000
152	B	164	GLN	0	-0.033	-0.005	60.259	-0.167	-0.167	0.000	0.000	0.000	0.000
153	B	165	MET	0	-0.103	-0.067	61.154	-0.126	-0.126	0.000	0.000	0.000	0.000
154	B	166	VAL	0	-0.020	-0.015	60.633	-0.073	-0.073	0.000	0.000	0.000	0.000
155	B	167	PHE	0	-0.025	0.014	63.575	-0.072	-0.072	0.000	0.000	0.000	0.000
156	B	168	LYS	1	0.939	0.980	65.905	-4.800	-4.800	0.000	0.000	0.000	0.000
157	B	180	SER	0	0.014	0.004	82.133	0.020	0.020	0.000	0.000	0.000	0.000
158	B	181	VAL	0	-0.037	-0.026	83.290	-0.034	-0.034	0.000	0.000	0.000	0.000
159	B	182	SER	0	-0.010	0.000	80.783	0.055	0.055	0.000	0.000	0.000	0.000
160	B	183	SER	0	0.045	0.014	81.485	-0.040	-0.040	0.000	0.000	0.000	0.000
161	B	184	PHE	0	0.054	0.021	80.949	0.050	0.050	0.000	0.000	0.000	0.000
162	B	185	THR	0	0.057	0.037	80.130	0.063	0.063	0.000	0.000	0.000	0.000
163	B	186	GLU	-1	-0.914	-0.968	77.463	4.152	4.152	0.000	0.000	0.000	0.000
164	B	187	ILE	0	-0.023	-0.008	75.905	0.070	0.070	0.000	0.000	0.000	0.000
165	B	188	GLY	0	0.042	0.018	75.234	0.067	0.067	0.000	0.000	0.000	0.000
166	B	189	ILE	0	-0.010	0.000	74.497	0.077	0.077	0.000	0.000	0.000	0.000
167	B	190	HIS	0	0.022	0.011	72.392	0.115	0.115	0.000	0.000	0.000	0.000
168	B	191	LEU	0	0.000	0.005	70.755	0.094	0.094	0.000	0.000	0.000	0.000
169	B	192	ASN	0	0.005	-0.009	69.779	0.106	0.106	0.000	0.000	0.000	0.000
170	B	193	ALA	0	-0.024	-0.004	68.853	0.081	0.081	0.000	0.000	0.000	0.000
171	B	194	TYR	0	0.071	0.026	64.360	0.112	0.112	0.000	0.000	0.000	0.000
172	B	195	PHE	0	0.028	0.003	65.068	0.100	0.100	0.000	0.000	0.000	0.000
173	B	196	LEU	0	-0.053	-0.012	64.269	0.100	0.100	0.000	0.000	0.000	0.000
174	B	197	GLU	-1	-0.967	-0.987	62.420	5.088	5.088	0.000	0.000	0.000	0.000
175	B	198	THR	0	0.012	-0.002	60.529	0.132	0.132	0.000	0.000	0.000	0.000
176	B	199	SER	0	-0.052	-0.017	59.503	0.121	0.121	0.000	0.000	0.000	0.000
177	B	200	LYS	1	0.955	0.962	58.468	-5.083	-5.083	0.000	0.000	0.000	0.000
178	B	201	ARG	1	0.848	0.925	55.784	-5.266	-5.266	0.000	0.000	0.000	0.000
179	B	202	LEU	0	0.041	0.007	54.823	0.146	0.146	0.000	0.000	0.000	0.000
180	B	203	ALA	0	-0.022	-0.009	53.946	0.119	0.119	0.000	0.000	0.000	0.000
181	B	204	ASN	0	-0.032	-0.007	51.114	0.158	0.158	0.000	0.000	0.000	0.000
182	B	205	GLN	0	0.001	0.010	50.034	0.139	0.139	0.000	0.000	0.000	0.000
183	B	206	ILE	0	0.004	-0.010	49.737	0.117	0.117	0.000	0.000	0.000	0.000
184	B	207	PRO	0	0.047	0.014	47.594	0.143	0.143	0.000	0.000	0.000	0.000
185	B	208	PHE	0	0.001	0.006	45.813	0.183	0.183	0.000	0.000	0.000	0.000
186	B	209	ILE	0	-0.009	0.012	44.556	0.206	0.206	0.000	0.000	0.000	0.000
187	B	210	ILE	0	0.030	0.020	43.589	0.196	0.196	0.000	0.000	0.000	0.000
188	B	211	GLN	0	-0.034	-0.021	41.445	0.031	0.031	0.000	0.000	0.000	0.000
189	B	212	TYR	0	-0.030	-0.011	39.942	0.250	0.250	0.000	0.000	0.000	0.000
190	B	213	PHE	0	0.015	-0.011	39.122	0.204	0.204	0.000	0.000	0.000	0.000
191	B	214	MET	0	0.002	0.011	38.506	0.188	0.188	0.000	0.000	0.000	0.000
192	B	215	LEU	0	-0.023	-0.017	36.256	0.183	0.183	0.000	0.000	0.000	0.000
193	B	216	ARG	1	0.861	0.923	32.584	-8.985	-8.985	0.000	0.000	0.000	0.000
194	B	217	GLU	-1	-0.857	-0.939	34.340	8.305	8.305	0.000	0.000	0.000	0.000
195	B	218	ASN	0	-0.050	-0.011	33.963	0.390	0.390	0.000	0.000	0.000	0.000
196	B	219	GLY	0	0.053	0.015	31.235	0.278	0.278	0.000	0.000	0.000	0.000
197	B	220	ASP	-1	-0.854	-0.926	29.672	10.025	10.025	0.000	0.000	0.000	0.000
198	B	221	SER	0	-0.071	-0.051	29.193	0.397	0.397	0.000	0.000	0.000	0.000
199	B	222	LEU	0	-0.003	0.000	27.059	0.331	0.331	0.000	0.000	0.000	0.000
200	B	223	GLN	0	-0.008	-0.013	25.248	0.895	0.895	0.000	0.000	0.000	0.000
201	B	224	LYS	1	0.953	0.964	24.257	-9.846	-9.846	0.000	0.000	0.000	0.000
202	B	225	ALA	0	-0.011	-0.001	24.396	0.379	0.379	0.000	0.000	0.000	0.000
203	B	226	MET	0	-0.027	-0.007	21.060	0.341	0.341	0.000	0.000	0.000	0.000
204	B	227	MET	0	-0.010	-0.010	18.953	0.887	0.887	0.000	0.000	0.000	0.000
205	B	228	GLN	0	-0.052	-0.030	19.645	0.659	0.659	0.000	0.000	0.000	0.000
206	B	229	ILE	0	0.042	0.026	17.391	0.211	0.211	0.000	0.000	0.000	0.000
207	B	230	LEU	0	-0.033	-0.005	14.545	0.651	0.651	0.000	0.000	0.000	0.000
208	B	231	GLN	0	-0.029	0.040	14.828	1.368	1.368	0.000	0.000	0.000	0.000
209	B	232	GLU	-1	-0.892	-0.949	15.834	14.314	14.314	0.000	0.000	0.000	0.000
210	B	233	LYS	1	0.951	0.971	10.786	-19.057	-19.057	0.000	0.000	0.000	0.000
211	B	234	ASN	0	-0.038	-0.009	12.297	0.667	0.667	0.000	0.000	0.000	0.000
212	B	235	ARG	1	0.967	0.971	13.931	-13.725	-13.725	0.000	0.000	0.000	0.000
213	B	236	TYR	0	-0.052	-0.078	9.745	0.115	0.115	0.000	0.000	0.000	0.000
214	B	237	SER	0	0.027	0.010	11.447	0.260	0.260	0.000	0.000	0.000	0.000
215	B	238	TRP	0	-0.031	0.007	12.792	-0.226	-0.226	0.000	0.000	0.000	0.000
216	B	239	LEU	0	0.002	0.028	15.189	-0.533	-0.533	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:GLU)