FMO DATABASE

FMODB ID: 2LLRR

Calculation Name: 4I61-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I61

Chain ID: B

ChEMBL ID:

UniProt ID: F8DQ39

Base Structure: X-ray

Registration Date: 2023-09-27

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	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2507582.123943
FMO2-HF: Nuclear repulsion	2423025.957643
FMO2-HF: Total energy	-84556.1663
FMO2-MP2: Total energy	-84798.862206

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:11:VAL)

Summations of interaction energy for fragment #1(B:11:VAL)

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.
-6.005	-1.361	2.917	-2.386	-5.177	-0.019

Interaction energy analysis for fragmet #1(B:11:VAL)

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 : -0.017

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	13	GLU	-1	-0.879	-0.950	2.360	-6.113	-3.141	2.328	-1.830	-3.471	-0.015
4	B	14	PHE	0	-0.059	-0.004	2.616	0.234	1.851	0.588	-0.527	-1.678	-0.004
5	B	15	VAL	0	-0.061	-0.018	4.222	0.277	0.332	0.001	-0.029	-0.028	0.000
6	B	16	GLY	0	0.023	-0.006	7.834	0.236	0.236	0.000	0.000	0.000	0.000
7	B	17	ALA	0	-0.018	-0.020	9.173	-0.082	-0.082	0.000	0.000	0.000	0.000
8	B	18	SER	0	0.018	0.015	10.791	0.091	0.091	0.000	0.000	0.000	0.000
9	B	19	GLU	-1	-0.918	-0.964	14.537	-0.279	-0.279	0.000	0.000	0.000	0.000
10	B	20	ILE	0	0.009	0.017	17.020	0.027	0.027	0.000	0.000	0.000	0.000
11	B	21	GLY	0	0.069	0.043	17.947	-0.036	-0.036	0.000	0.000	0.000	0.000
12	B	22	ASP	-1	-0.894	-0.936	15.345	-0.357	-0.357	0.000	0.000	0.000	0.000
13	B	23	THR	0	-0.009	-0.024	14.323	-0.023	-0.023	0.000	0.000	0.000	0.000
14	B	24	ILE	0	-0.032	-0.026	6.648	-0.052	-0.052	0.000	0.000	0.000	0.000
15	B	25	GLY	0	0.047	0.019	9.807	0.106	0.106	0.000	0.000	0.000	0.000
16	B	26	MET	0	-0.057	-0.039	5.104	-0.365	-0.365	0.000	0.000	0.000	0.000
17	B	27	VAL	0	0.008	-0.004	6.274	0.397	0.397	0.000	0.000	0.000	0.000
18	B	28	ILE	0	0.018	0.029	6.531	-0.333	-0.333	0.000	0.000	0.000	0.000
19	B	29	PRO	0	-0.005	-0.016	7.361	0.221	0.221	0.000	0.000	0.000	0.000
20	B	30	ARG	1	0.925	0.964	10.687	0.279	0.279	0.000	0.000	0.000	0.000
21	B	31	VAL	0	0.024	0.022	11.788	0.005	0.005	0.000	0.000	0.000	0.000
22	B	32	ASP	-1	-0.852	-0.928	12.606	-0.132	-0.132	0.000	0.000	0.000	0.000
23	B	33	GLN	0	-0.032	-0.031	14.487	-0.022	-0.022	0.000	0.000	0.000	0.000
24	B	34	GLN	0	0.000	-0.003	17.818	0.011	0.011	0.000	0.000	0.000	0.000
25	B	35	LEU	0	-0.039	-0.012	12.402	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	36	LEU	0	-0.006	-0.003	16.473	-0.010	-0.010	0.000	0.000	0.000	0.000
27	B	37	ASP	-1	-0.863	-0.930	17.653	-0.164	-0.164	0.000	0.000	0.000	0.000
28	B	38	LYS	1	0.844	0.921	18.641	0.181	0.181	0.000	0.000	0.000	0.000
29	B	39	LEU	0	-0.055	-0.008	14.569	-0.012	-0.012	0.000	0.000	0.000	0.000
30	B	40	HIS	0	0.011	0.004	19.101	0.028	0.028	0.000	0.000	0.000	0.000
31	B	41	VAL	0	-0.008	0.002	18.425	-0.016	-0.016	0.000	0.000	0.000	0.000
32	B	42	THR	0	-0.016	-0.023	21.657	0.015	0.015	0.000	0.000	0.000	0.000
33	B	43	LYS	1	0.929	0.972	22.719	0.205	0.205	0.000	0.000	0.000	0.000
34	B	44	GLN	0	-0.017	-0.012	20.321	-0.018	-0.018	0.000	0.000	0.000	0.000
35	B	45	TYR	0	-0.012	-0.017	17.929	0.025	0.025	0.000	0.000	0.000	0.000
36	B	46	LYS	1	0.857	0.911	16.345	0.229	0.229	0.000	0.000	0.000	0.000
37	B	47	THR	0	-0.060	-0.039	12.509	-0.022	-0.022	0.000	0.000	0.000	0.000
38	B	48	LEU	0	0.016	0.011	11.679	0.038	0.038	0.000	0.000	0.000	0.000
39	B	49	GLY	0	0.021	0.000	10.857	-0.144	-0.144	0.000	0.000	0.000	0.000
40	B	50	ILE	0	-0.033	-0.011	8.996	0.089	0.089	0.000	0.000	0.000	0.000
41	B	51	LEU	0	0.024	-0.007	10.956	-0.129	-0.129	0.000	0.000	0.000	0.000
42	B	52	SER	0	-0.015	0.000	11.512	0.099	0.099	0.000	0.000	0.000	0.000
43	B	53	ASP	-1	-0.797	-0.914	13.407	-0.453	-0.453	0.000	0.000	0.000	0.000
44	B	54	ARG	1	0.797	0.884	15.845	0.358	0.358	0.000	0.000	0.000	0.000
45	B	55	THR	0	-0.038	-0.027	18.159	0.051	0.051	0.000	0.000	0.000	0.000
46	B	56	GLY	0	0.057	0.025	20.975	-0.008	-0.008	0.000	0.000	0.000	0.000
47	B	57	ALA	0	0.045	0.034	21.134	-0.015	-0.015	0.000	0.000	0.000	0.000
48	B	58	GLY	0	0.040	0.014	22.875	-0.013	-0.013	0.000	0.000	0.000	0.000
49	B	59	PRO	0	0.026	0.018	22.830	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	60	GLN	0	0.020	0.016	17.985	0.025	0.025	0.000	0.000	0.000	0.000
51	B	61	ILE	0	0.008	0.009	20.417	-0.016	-0.016	0.000	0.000	0.000	0.000
52	B	62	MET	0	-0.035	-0.017	22.493	0.005	0.005	0.000	0.000	0.000	0.000
53	B	63	ALA	0	-0.009	0.005	20.258	0.008	0.008	0.000	0.000	0.000	0.000
54	B	64	MET	0	-0.011	-0.010	15.832	-0.004	-0.004	0.000	0.000	0.000	0.000
55	B	65	ASP	-1	-0.752	-0.879	20.079	-0.211	-0.211	0.000	0.000	0.000	0.000
56	B	66	GLU	-1	-0.924	-0.962	22.652	-0.187	-0.187	0.000	0.000	0.000	0.000
57	B	67	GLY	0	0.006	0.001	19.277	0.006	0.006	0.000	0.000	0.000	0.000
58	B	68	ILE	0	-0.064	-0.032	20.052	0.001	0.001	0.000	0.000	0.000	0.000
59	B	69	LYS	1	0.829	0.919	22.003	0.201	0.201	0.000	0.000	0.000	0.000
60	B	70	ALA	0	-0.065	-0.011	21.419	0.018	0.018	0.000	0.000	0.000	0.000
61	B	71	THR	0	-0.128	-0.061	18.322	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	72	ASN	0	-0.047	-0.022	20.785	0.028	0.028	0.000	0.000	0.000	0.000
63	B	73	MET	0	-0.055	0.008	15.252	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	74	GLU	-1	-0.813	-0.873	19.797	-0.194	-0.194	0.000	0.000	0.000	0.000
65	B	75	CYS	0	-0.054	-0.016	19.731	-0.035	-0.035	0.000	0.000	0.000	0.000
66	B	76	ILE	0	-0.010	0.004	17.439	0.023	0.023	0.000	0.000	0.000	0.000
67	B	77	ASH	0	-0.021	-0.070	18.702	0.029	0.029	0.000	0.000	0.000	0.000
68	B	78	VAL	0	0.022	0.011	19.524	-0.033	-0.033	0.000	0.000	0.000	0.000
69	B	79	GLU	-1	-0.912	-0.911	19.148	-0.288	-0.288	0.000	0.000	0.000	0.000
70	B	80	TRP	0	0.032	0.007	20.734	-0.017	-0.017	0.000	0.000	0.000	0.000
71	B	81	PRO	0	0.016	0.039	18.854	0.026	0.026	0.000	0.000	0.000	0.000
72	B	82	ARG	1	0.849	0.943	21.740	0.173	0.173	0.000	0.000	0.000	0.000
73	B	83	ASP	-1	-0.802	-0.905	19.712	-0.287	-0.287	0.000	0.000	0.000	0.000
74	B	84	THR	0	-0.030	0.008	22.241	0.027	0.027	0.000	0.000	0.000	0.000
75	B	85	LYS	1	0.804	0.889	18.717	0.289	0.289	0.000	0.000	0.000	0.000
76	B	86	GLY	0	-0.034	-0.008	23.472	0.013	0.013	0.000	0.000	0.000	0.000
77	B	87	GLY	0	0.036	0.039	26.639	0.014	0.014	0.000	0.000	0.000	0.000
78	B	88	GLY	0	-0.012	-0.024	28.304	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	89	GLY	0	0.072	0.036	27.265	0.007	0.007	0.000	0.000	0.000	0.000
80	B	90	HIS	0	0.014	0.018	23.791	0.009	0.009	0.000	0.000	0.000	0.000
81	B	91	GLY	0	0.054	0.053	19.958	0.001	0.001	0.000	0.000	0.000	0.000
82	B	92	CYS	0	-0.043	-0.032	18.488	0.027	0.027	0.000	0.000	0.000	0.000
83	B	93	LEU	0	0.018	0.025	13.589	-0.056	-0.056	0.000	0.000	0.000	0.000
84	B	94	ILE	0	0.027	0.012	15.870	0.049	0.049	0.000	0.000	0.000	0.000
85	B	95	ILE	0	-0.017	-0.009	14.337	-0.082	-0.082	0.000	0.000	0.000	0.000
86	B	96	ILE	0	-0.016	-0.003	14.674	0.053	0.053	0.000	0.000	0.000	0.000
87	B	97	GLY	0	0.004	-0.013	15.394	-0.059	-0.059	0.000	0.000	0.000	0.000
88	B	98	GLY	0	0.092	0.032	16.915	0.026	0.026	0.000	0.000	0.000	0.000
89	B	99	ASP	-1	-0.900	-0.957	17.556	-0.220	-0.220	0.000	0.000	0.000	0.000
90	B	100	ASP	-1	-0.861	-0.931	16.570	-0.234	-0.234	0.000	0.000	0.000	0.000
91	B	101	PRO	0	-0.012	-0.018	11.241	-0.046	-0.046	0.000	0.000	0.000	0.000
92	B	102	ALA	0	-0.046	-0.024	12.536	-0.101	-0.101	0.000	0.000	0.000	0.000
93	B	103	ASP	-1	-0.793	-0.903	14.498	-0.320	-0.320	0.000	0.000	0.000	0.000
94	B	104	ALA	0	0.088	0.030	12.569	-0.016	-0.016	0.000	0.000	0.000	0.000
95	B	105	ARG	1	0.910	0.947	8.873	0.683	0.683	0.000	0.000	0.000	0.000
96	B	106	GLN	0	0.009	0.002	12.253	-0.044	-0.044	0.000	0.000	0.000	0.000
97	B	107	ALA	0	0.050	0.030	15.773	0.013	0.013	0.000	0.000	0.000	0.000
98	B	108	ILE	0	-0.020	0.004	10.627	0.010	0.010	0.000	0.000	0.000	0.000
99	B	109	ARG	1	0.920	0.959	11.667	0.538	0.538	0.000	0.000	0.000	0.000
100	B	110	VAL	0	0.015	0.023	14.913	0.038	0.038	0.000	0.000	0.000	0.000
101	B	111	ALA	0	0.016	0.016	16.224	0.032	0.032	0.000	0.000	0.000	0.000
102	B	112	LEU	0	-0.013	-0.021	11.630	0.021	0.021	0.000	0.000	0.000	0.000
103	B	113	ASP	-1	-0.906	-0.939	16.336	-0.322	-0.322	0.000	0.000	0.000	0.000
104	B	114	ASN	0	-0.089	-0.070	19.048	0.071	0.071	0.000	0.000	0.000	0.000
105	B	115	LEU	0	0.035	0.025	16.746	0.022	0.022	0.000	0.000	0.000	0.000
106	B	116	HIS	0	-0.009	-0.002	21.049	0.030	0.030	0.000	0.000	0.000	0.000
107	B	117	ARG	1	0.877	0.957	23.452	0.223	0.223	0.000	0.000	0.000	0.000
108	B	118	THR	0	-0.072	-0.059	23.336	0.015	0.015	0.000	0.000	0.000	0.000
109	B	119	PHE	0	0.028	0.002	21.200	0.005	0.005	0.000	0.000	0.000	0.000
110	B	120	GLY	0	0.021	0.031	26.016	0.011	0.011	0.000	0.000	0.000	0.000
111	B	121	ASP	-1	-0.808	-0.870	29.171	-0.118	-0.118	0.000	0.000	0.000	0.000
112	B	122	VAL	0	0.022	0.014	26.825	0.002	0.002	0.000	0.000	0.000	0.000
113	B	123	TYR	0	-0.051	-0.041	29.964	0.004	0.004	0.000	0.000	0.000	0.000
114	B	124	ASN	0	0.009	-0.006	27.937	-0.003	-0.003	0.000	0.000	0.000	0.000
115	B	125	ALA	0	0.053	0.022	32.001	0.007	0.007	0.000	0.000	0.000	0.000
116	B	126	LYS	1	0.915	0.944	33.489	0.078	0.078	0.000	0.000	0.000	0.000
117	B	127	ALA	0	-0.060	-0.031	34.617	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	128	GLY	0	0.015	0.005	33.716	0.001	0.001	0.000	0.000	0.000	0.000
119	B	129	HIS	0	-0.038	-0.026	29.748	0.003	0.003	0.000	0.000	0.000	0.000
120	B	130	LEU	0	-0.052	-0.029	32.929	0.006	0.006	0.000	0.000	0.000	0.000
121	B	131	GLU	-1	-0.805	-0.900	27.702	-0.208	-0.208	0.000	0.000	0.000	0.000
122	B	132	LEU	0	-0.072	-0.026	31.568	0.009	0.009	0.000	0.000	0.000	0.000
123	B	133	GLN	0	-0.008	0.003	27.213	-0.007	-0.007	0.000	0.000	0.000	0.000
124	B	134	PHE	0	0.013	-0.006	31.367	0.013	0.013	0.000	0.000	0.000	0.000
125	B	135	THR	0	0.016	0.009	30.335	-0.004	-0.004	0.000	0.000	0.000	0.000
126	B	136	ALA	0	0.015	0.002	32.528	0.006	0.006	0.000	0.000	0.000	0.000
127	B	137	ARG	1	0.877	0.931	32.558	0.120	0.120	0.000	0.000	0.000	0.000
128	B	138	ALA	0	0.024	0.023	30.074	-0.009	-0.009	0.000	0.000	0.000	0.000
129	B	139	ALA	0	0.007	0.008	26.238	0.012	0.012	0.000	0.000	0.000	0.000
130	B	140	GLY	0	0.102	0.040	25.478	0.001	0.001	0.000	0.000	0.000	0.000
131	B	141	ALA	0	0.015	0.002	22.050	-0.004	-0.004	0.000	0.000	0.000	0.000
132	B	142	ALA	0	-0.002	-0.008	23.925	0.003	0.003	0.000	0.000	0.000	0.000
133	B	143	HIS	0	-0.087	-0.044	27.075	0.009	0.009	0.000	0.000	0.000	0.000
134	B	144	LEU	0	-0.029	-0.008	22.765	0.007	0.007	0.000	0.000	0.000	0.000
135	B	145	GLY	0	-0.013	-0.009	24.987	0.002	0.002	0.000	0.000	0.000	0.000
136	B	146	LEU	0	-0.017	-0.025	25.620	0.009	0.009	0.000	0.000	0.000	0.000
137	B	147	GLY	0	0.019	0.022	29.013	0.012	0.012	0.000	0.000	0.000	0.000
138	B	148	ALA	0	-0.057	-0.021	30.536	0.012	0.012	0.000	0.000	0.000	0.000
139	B	149	VAL	0	0.028	0.014	32.163	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	150	GLU	-1	-0.886	-0.950	28.909	-0.172	-0.172	0.000	0.000	0.000	0.000
141	B	151	GLY	0	-0.066	-0.045	32.274	0.010	0.010	0.000	0.000	0.000	0.000
142	B	152	LYS	1	0.871	0.930	34.150	0.108	0.108	0.000	0.000	0.000	0.000
143	B	153	ALA	0	0.007	0.016	34.527	-0.008	-0.008	0.000	0.000	0.000	0.000
144	B	154	PHE	0	0.019	0.015	30.232	0.002	0.002	0.000	0.000	0.000	0.000
145	B	155	GLY	0	0.024	0.004	34.224	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	156	LEU	0	-0.008	0.013	29.446	0.002	0.002	0.000	0.000	0.000	0.000
147	B	157	ILE	0	-0.004	-0.022	33.597	0.001	0.001	0.000	0.000	0.000	0.000
148	B	158	CYS	0	0.030	0.016	30.886	0.006	0.006	0.000	0.000	0.000	0.000
149	B	159	GLY	0	0.017	0.005	34.276	0.001	0.001	0.000	0.000	0.000	0.000
150	B	160	CYS	0	-0.035	0.018	32.055	0.002	0.002	0.000	0.000	0.000	0.000
151	B	161	PRO	0	0.105	0.028	34.973	0.001	0.001	0.000	0.000	0.000	0.000
152	B	162	SER	0	-0.018	-0.002	36.076	0.005	0.005	0.000	0.000	0.000	0.000
153	B	163	GLY	0	-0.017	-0.005	37.341	0.001	0.001	0.000	0.000	0.000	0.000
154	B	164	ILE	0	-0.012	-0.012	38.717	0.004	0.004	0.000	0.000	0.000	0.000
155	B	165	GLY	0	0.082	0.035	37.761	0.001	0.001	0.000	0.000	0.000	0.000
156	B	166	VAL	0	-0.024	-0.004	38.639	0.001	0.001	0.000	0.000	0.000	0.000
157	B	167	VAL	0	-0.035	-0.014	41.644	0.003	0.003	0.000	0.000	0.000	0.000
158	B	168	MET	0	-0.062	-0.012	36.546	0.002	0.002	0.000	0.000	0.000	0.000
159	B	169	GLY	0	0.055	0.029	41.082	0.000	0.000	0.000	0.000	0.000	0.000
160	B	170	ASP	-1	-0.819	-0.898	41.644	-0.069	-0.069	0.000	0.000	0.000	0.000
161	B	171	LYS	1	0.916	0.952	44.358	0.073	0.073	0.000	0.000	0.000	0.000
162	B	172	ALA	0	0.001	0.017	41.585	0.002	0.002	0.000	0.000	0.000	0.000
163	B	173	LEU	0	0.021	-0.003	42.964	0.002	0.002	0.000	0.000	0.000	0.000
164	B	174	LYS	1	0.753	0.880	45.515	0.070	0.070	0.000	0.000	0.000	0.000
165	B	175	THR	0	-0.080	-0.038	45.540	0.003	0.003	0.000	0.000	0.000	0.000
166	B	176	ALA	0	-0.034	-0.031	45.572	0.002	0.002	0.000	0.000	0.000	0.000
167	B	177	GLY	0	-0.013	0.014	46.802	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	178	VAL	0	-0.043	-0.018	42.051	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	179	GLU	-1	-0.918	-0.966	41.840	-0.077	-0.077	0.000	0.000	0.000	0.000
170	B	180	PRO	0	-0.014	-0.007	40.550	-0.006	-0.006	0.000	0.000	0.000	0.000
171	B	181	LEU	0	-0.076	-0.030	35.118	0.002	0.002	0.000	0.000	0.000	0.000
172	B	182	ASN	0	0.027	0.002	34.477	0.008	0.008	0.000	0.000	0.000	0.000
173	B	183	PHE	0	-0.016	-0.009	37.294	0.000	0.000	0.000	0.000	0.000	0.000
174	B	184	THR	0	-0.015	0.015	32.244	0.004	0.004	0.000	0.000	0.000	0.000
175	B	185	SER	0	0.025	-0.007	35.089	0.004	0.004	0.000	0.000	0.000	0.000
176	B	186	PRO	0	0.027	0.034	33.852	-0.004	-0.004	0.000	0.000	0.000	0.000
177	B	187	SER	0	-0.030	-0.032	33.975	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	188	HIS	0	-0.035	-0.021	35.571	0.001	0.001	0.000	0.000	0.000	0.000
179	B	189	GLY	0	0.066	0.032	32.324	0.000	0.000	0.000	0.000	0.000	0.000
180	B	190	THR	0	-0.041	-0.004	29.586	-0.009	-0.009	0.000	0.000	0.000	0.000
181	B	191	SER	0	-0.022	-0.047	25.250	0.009	0.009	0.000	0.000	0.000	0.000
182	B	192	PHE	0	-0.044	-0.023	28.358	0.000	0.000	0.000	0.000	0.000	0.000
183	B	193	SER	0	-0.025	-0.002	29.007	0.003	0.003	0.000	0.000	0.000	0.000
184	B	194	ASN	0	-0.021	-0.036	30.582	0.013	0.013	0.000	0.000	0.000	0.000
185	B	195	GLU	-1	-0.806	-0.919	29.199	-0.173	-0.173	0.000	0.000	0.000	0.000
186	B	196	GLY	0	-0.024	-0.014	33.507	0.003	0.003	0.000	0.000	0.000	0.000
187	B	197	CYS	0	-0.016	-0.004	31.684	0.000	0.000	0.000	0.000	0.000	0.000
188	B	198	LEU	0	-0.004	0.006	34.959	0.002	0.002	0.000	0.000	0.000	0.000
189	B	199	THR	0	0.018	0.012	32.707	-0.004	-0.004	0.000	0.000	0.000	0.000
190	B	200	ILE	0	-0.031	-0.005	35.812	0.007	0.007	0.000	0.000	0.000	0.000
191	B	201	THR	0	0.017	-0.010	36.716	-0.005	-0.005	0.000	0.000	0.000	0.000
192	B	202	GLY	0	0.060	0.028	38.726	0.005	0.005	0.000	0.000	0.000	0.000
193	B	203	ASP	-1	-0.905	-0.957	40.635	-0.083	-0.083	0.000	0.000	0.000	0.000
194	B	204	SER	0	0.007	-0.013	38.571	0.000	0.000	0.000	0.000	0.000	0.000
195	B	205	GLY	0	-0.067	-0.031	40.199	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	206	ALA	0	0.095	0.053	42.892	0.000	0.000	0.000	0.000	0.000	0.000
197	B	207	VAL	0	0.038	0.014	37.195	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	208	ARG	1	0.925	0.968	38.153	0.094	0.094	0.000	0.000	0.000	0.000
199	B	209	GLN	0	-0.010	-0.012	39.741	0.000	0.000	0.000	0.000	0.000	0.000
200	B	210	ALA	0	0.031	0.026	41.340	0.001	0.001	0.000	0.000	0.000	0.000
201	B	211	VAL	0	0.020	0.002	35.721	0.000	0.000	0.000	0.000	0.000	0.000
202	B	212	MET	0	-0.047	-0.024	38.958	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	213	ALA	0	0.028	0.025	40.499	0.001	0.001	0.000	0.000	0.000	0.000
204	B	214	GLY	0	-0.002	-0.008	40.252	0.002	0.002	0.000	0.000	0.000	0.000
205	B	215	ARG	1	0.901	0.942	35.967	0.109	0.109	0.000	0.000	0.000	0.000
206	B	216	GLU	-1	-0.920	-0.950	39.171	-0.071	-0.071	0.000	0.000	0.000	0.000
207	B	217	VAL	0	-0.050	-0.042	42.431	0.003	0.003	0.000	0.000	0.000	0.000
208	B	218	GLY	0	0.079	0.026	39.483	0.002	0.002	0.000	0.000	0.000	0.000
209	B	219	LEU	0	0.003	0.004	37.054	0.000	0.000	0.000	0.000	0.000	0.000
210	B	220	LYS	1	0.883	0.958	40.429	0.072	0.072	0.000	0.000	0.000	0.000
211	B	221	LEU	0	-0.011	-0.021	42.299	0.003	0.003	0.000	0.000	0.000	0.000
212	B	222	LEU	0	0.016	0.018	35.681	0.003	0.003	0.000	0.000	0.000	0.000
213	B	223	SER	0	0.020	-0.008	40.359	0.001	0.001	0.000	0.000	0.000	0.000
214	B	224	GLN	0	-0.092	-0.020	42.174	0.005	0.005	0.000	0.000	0.000	0.000
215	B	225	PHE	0	-0.066	-0.035	40.403	0.003	0.003	0.000	0.000	0.000	0.000
216	B	226	GLY	0	-0.061	-0.028	42.798	0.001	0.001	0.000	0.000	0.000	0.000
217	B	227	GLU	-1	-0.899	-0.932	36.023	-0.095	-0.095	0.000	0.000	0.000	0.000
218	B	228	GLU	-1	-0.975	-0.990	38.714	-0.084	-0.084	0.000	0.000	0.000	0.000
219	B	229	PRO	0	-0.056	-0.033	35.825	-0.004	-0.004	0.000	0.000	0.000	0.000
220	B	230	VAL	0	0.051	0.032	31.603	0.003	0.003	0.000	0.000	0.000	0.000
221	B	231	ASN	0	-0.050	-0.036	30.527	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	232	ASP	-1	-0.922	-0.952	26.700	-0.155	-0.155	0.000	0.000	0.000	0.000
223	B	233	PHE	0	-0.017	-0.024	22.887	-0.005	-0.005	0.000	0.000	0.000	0.000
224	B	234	PRO	0	-0.019	-0.025	28.562	0.005	0.005	0.000	0.000	0.000	0.000
225	B	235	SER	0	-0.009	0.006	30.603	-0.006	-0.006	0.000	0.000	0.000	0.000
226	B	236	TYR	0	-0.022	-0.049	29.329	0.006	0.006	0.000	0.000	0.000	0.000
227	B	237	ILE	0	-0.083	-0.013	32.503	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:11:VAL)