FMO DATABASE

FMODB ID: ZNNLN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2510973.084916
FMO2-HF: Nuclear repulsion	2426415.1668
FMO2-HF: Total energy	-84557.918116
FMO2-MP2: Total energy	-84800.17155

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.
-6.759	-1.52	3.099	-2.846	-5.493	-0.02

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 : -0.010 / 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	-0.868	-0.936	2.346	-6.336	-2.710	2.392	-2.271	-3.748	-0.016
4	B	14	PHE	0	-0.042	-0.011	2.544	-0.151	1.405	0.703	-0.551	-1.709	-0.004
5	B	15	VAL	0	-0.075	-0.028	3.984	0.249	0.306	0.004	-0.024	-0.036	0.000
6	B	16	GLY	0	0.013	-0.004	7.791	0.206	0.206	0.000	0.000	0.000	0.000
7	B	17	ALA	0	-0.022	-0.017	9.358	-0.078	-0.078	0.000	0.000	0.000	0.000
8	B	18	SER	0	-0.002	0.003	11.113	0.061	0.061	0.000	0.000	0.000	0.000
9	B	19	GLU	-1	-0.851	-0.928	14.758	-0.295	-0.295	0.000	0.000	0.000	0.000
10	B	20	ILE	0	-0.023	0.002	17.465	0.023	0.023	0.000	0.000	0.000	0.000
11	B	21	GLY	0	0.063	0.038	18.142	-0.024	-0.024	0.000	0.000	0.000	0.000
12	B	22	ASP	-1	-0.881	-0.922	14.954	-0.300	-0.300	0.000	0.000	0.000	0.000
13	B	23	THR	0	-0.028	-0.023	13.941	-0.040	-0.040	0.000	0.000	0.000	0.000
14	B	24	ILE	0	-0.012	-0.018	6.388	-0.043	-0.043	0.000	0.000	0.000	0.000
15	B	25	GLY	0	0.024	0.008	9.636	0.084	0.084	0.000	0.000	0.000	0.000
16	B	26	MET	0	-0.040	-0.032	5.089	-0.301	-0.301	0.000	0.000	0.000	0.000
17	B	27	VAL	0	0.002	-0.014	6.104	0.315	0.315	0.000	0.000	0.000	0.000
18	B	28	ILE	0	0.020	0.026	6.281	-0.309	-0.309	0.000	0.000	0.000	0.000
19	B	29	PRO	0	-0.002	-0.017	7.331	0.185	0.185	0.000	0.000	0.000	0.000
20	B	30	ARG	1	0.933	0.968	10.508	0.177	0.177	0.000	0.000	0.000	0.000
21	B	31	VAL	0	0.009	0.024	11.733	-0.012	-0.012	0.000	0.000	0.000	0.000
22	B	32	ASP	-1	-0.807	-0.904	12.741	-0.102	-0.102	0.000	0.000	0.000	0.000
23	B	33	GLN	0	-0.033	-0.033	14.689	-0.023	-0.023	0.000	0.000	0.000	0.000
24	B	34	GLN	0	-0.031	-0.017	17.869	0.008	0.008	0.000	0.000	0.000	0.000
25	B	35	LEU	0	0.011	0.000	12.119	0.002	0.002	0.000	0.000	0.000	0.000
26	B	36	LEU	0	0.020	0.012	16.444	-0.012	-0.012	0.000	0.000	0.000	0.000
27	B	37	ASP	-1	-0.857	-0.917	17.643	-0.128	-0.128	0.000	0.000	0.000	0.000
28	B	38	LYS	1	0.736	0.854	18.466	0.167	0.167	0.000	0.000	0.000	0.000
29	B	39	LEU	0	-0.015	0.015	14.452	-0.010	-0.010	0.000	0.000	0.000	0.000
30	B	40	HIS	0	0.015	0.015	18.908	0.024	0.024	0.000	0.000	0.000	0.000
31	B	41	VAL	0	-0.040	-0.018	18.126	-0.005	-0.005	0.000	0.000	0.000	0.000
32	B	42	THR	0	-0.009	-0.014	21.352	0.013	0.013	0.000	0.000	0.000	0.000
33	B	43	LYS	1	0.803	0.887	22.597	0.168	0.168	0.000	0.000	0.000	0.000
34	B	44	GLN	0	-0.001	0.004	20.176	-0.011	-0.011	0.000	0.000	0.000	0.000
35	B	45	TYR	0	0.015	-0.006	17.746	0.018	0.018	0.000	0.000	0.000	0.000
36	B	46	LYS	1	0.768	0.883	16.234	0.158	0.158	0.000	0.000	0.000	0.000
37	B	47	THR	0	-0.056	-0.033	12.214	-0.002	-0.002	0.000	0.000	0.000	0.000
38	B	48	LEU	0	0.035	0.020	11.659	0.031	0.031	0.000	0.000	0.000	0.000
39	B	49	GLY	0	0.023	-0.002	10.713	-0.108	-0.108	0.000	0.000	0.000	0.000
40	B	50	ILE	0	-0.020	-0.009	9.372	0.078	0.078	0.000	0.000	0.000	0.000
41	B	51	LEU	0	0.016	0.008	10.546	-0.111	-0.111	0.000	0.000	0.000	0.000
42	B	52	SER	0	-0.050	-0.021	11.733	0.057	0.057	0.000	0.000	0.000	0.000
43	B	53	ASP	-1	-0.807	-0.913	13.209	-0.368	-0.368	0.000	0.000	0.000	0.000
44	B	54	ARG	1	0.827	0.895	15.366	0.302	0.302	0.000	0.000	0.000	0.000
45	B	55	THR	0	-0.071	-0.057	17.977	0.040	0.040	0.000	0.000	0.000	0.000
46	B	56	GLY	0	0.057	0.041	20.759	-0.008	-0.008	0.000	0.000	0.000	0.000
47	B	57	ALA	0	0.026	0.012	21.392	-0.005	-0.005	0.000	0.000	0.000	0.000
48	B	58	GLY	0	0.057	0.039	22.396	-0.010	-0.010	0.000	0.000	0.000	0.000
49	B	59	PRO	0	0.013	0.007	22.424	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	60	GLN	0	0.025	0.008	17.551	0.023	0.023	0.000	0.000	0.000	0.000
51	B	61	ILE	0	0.004	-0.001	19.838	-0.013	-0.013	0.000	0.000	0.000	0.000
52	B	62	MET	0	-0.020	-0.018	21.860	0.005	0.005	0.000	0.000	0.000	0.000
53	B	63	ALA	0	-0.020	0.000	20.126	0.009	0.009	0.000	0.000	0.000	0.000
54	B	64	MET	0	0.013	0.005	15.404	0.002	0.002	0.000	0.000	0.000	0.000
55	B	65	ASP	-1	-0.785	-0.882	19.736	-0.163	-0.163	0.000	0.000	0.000	0.000
56	B	66	GLU	-1	-0.802	-0.886	22.629	-0.150	-0.150	0.000	0.000	0.000	0.000
57	B	67	GLY	0	0.007	0.004	19.073	0.005	0.005	0.000	0.000	0.000	0.000
58	B	68	ILE	0	-0.041	-0.019	19.819	0.004	0.004	0.000	0.000	0.000	0.000
59	B	69	LYS	1	0.725	0.853	21.662	0.170	0.170	0.000	0.000	0.000	0.000
60	B	70	ALA	0	-0.058	-0.010	21.327	0.017	0.017	0.000	0.000	0.000	0.000
61	B	71	THR	0	-0.127	-0.069	17.901	-0.009	-0.009	0.000	0.000	0.000	0.000
62	B	72	ASN	0	-0.083	-0.060	20.332	0.030	0.030	0.000	0.000	0.000	0.000
63	B	73	MET	0	-0.053	0.019	14.548	0.003	0.003	0.000	0.000	0.000	0.000
64	B	74	GLU	-1	-0.781	-0.856	19.396	-0.148	-0.148	0.000	0.000	0.000	0.000
65	B	75	CYS	0	-0.049	-0.020	19.526	-0.024	-0.024	0.000	0.000	0.000	0.000
66	B	76	ILE	0	-0.018	0.001	17.221	0.020	0.020	0.000	0.000	0.000	0.000
67	B	77	ASH	0	-0.027	-0.060	18.581	0.021	0.021	0.000	0.000	0.000	0.000
68	B	78	VAL	0	0.006	0.005	19.274	-0.026	-0.026	0.000	0.000	0.000	0.000
69	B	79	GLU	-1	-0.863	-0.887	18.768	-0.242	-0.242	0.000	0.000	0.000	0.000
70	B	80	TRP	0	0.032	-0.003	20.059	-0.018	-0.018	0.000	0.000	0.000	0.000
71	B	81	PRO	0	0.030	0.031	18.026	0.022	0.022	0.000	0.000	0.000	0.000
72	B	82	ARG	1	0.830	0.930	21.236	0.151	0.151	0.000	0.000	0.000	0.000
73	B	83	ASP	-1	-0.796	-0.883	19.734	-0.243	-0.243	0.000	0.000	0.000	0.000
74	B	84	THR	0	-0.048	-0.013	22.433	0.023	0.023	0.000	0.000	0.000	0.000
75	B	85	LYS	1	0.821	0.891	18.818	0.260	0.260	0.000	0.000	0.000	0.000
76	B	86	GLY	0	-0.017	0.001	22.965	0.010	0.010	0.000	0.000	0.000	0.000
77	B	87	GLY	0	0.009	0.020	26.375	0.011	0.011	0.000	0.000	0.000	0.000
78	B	88	GLY	0	-0.005	-0.014	28.240	0.000	0.000	0.000	0.000	0.000	0.000
79	B	89	GLY	0	0.068	0.023	27.198	0.006	0.006	0.000	0.000	0.000	0.000
80	B	90	HIS	0	-0.031	-0.011	23.381	0.004	0.004	0.000	0.000	0.000	0.000
81	B	91	GLY	0	0.026	0.032	19.648	0.001	0.001	0.000	0.000	0.000	0.000
82	B	92	CYS	0	-0.036	-0.012	18.313	0.018	0.018	0.000	0.000	0.000	0.000
83	B	93	LEU	0	0.013	0.006	13.374	-0.051	-0.051	0.000	0.000	0.000	0.000
84	B	94	ILE	0	0.022	0.019	15.835	0.037	0.037	0.000	0.000	0.000	0.000
85	B	95	ILE	0	-0.018	-0.012	14.112	-0.065	-0.065	0.000	0.000	0.000	0.000
86	B	96	ILE	0	0.015	0.000	14.249	0.048	0.048	0.000	0.000	0.000	0.000
87	B	97	GLY	0	0.017	-0.006	15.120	-0.047	-0.047	0.000	0.000	0.000	0.000
88	B	98	GLY	0	0.083	0.028	16.938	0.018	0.018	0.000	0.000	0.000	0.000
89	B	99	ASP	-1	-0.836	-0.944	17.348	-0.167	-0.167	0.000	0.000	0.000	0.000
90	B	100	ASP	-1	-0.786	-0.880	16.313	-0.161	-0.161	0.000	0.000	0.000	0.000
91	B	101	PRO	0	0.003	0.000	11.028	-0.038	-0.038	0.000	0.000	0.000	0.000
92	B	102	ALA	0	-0.068	-0.024	11.999	-0.089	-0.089	0.000	0.000	0.000	0.000
93	B	103	ASP	-1	-0.755	-0.880	14.320	-0.258	-0.258	0.000	0.000	0.000	0.000
94	B	104	ALA	0	0.058	0.010	12.467	-0.020	-0.020	0.000	0.000	0.000	0.000
95	B	105	ARG	1	0.881	0.926	8.097	0.540	0.540	0.000	0.000	0.000	0.000
96	B	106	GLN	0	0.019	0.022	11.858	-0.030	-0.030	0.000	0.000	0.000	0.000
97	B	107	ALA	0	0.042	0.024	15.387	0.009	0.009	0.000	0.000	0.000	0.000
98	B	108	ILE	0	-0.031	-0.011	10.239	0.012	0.012	0.000	0.000	0.000	0.000
99	B	109	ARG	1	0.890	0.944	11.993	0.390	0.390	0.000	0.000	0.000	0.000
100	B	110	VAL	0	0.047	0.030	14.689	0.020	0.020	0.000	0.000	0.000	0.000
101	B	111	ALA	0	0.015	0.024	16.022	0.027	0.027	0.000	0.000	0.000	0.000
102	B	112	LEU	0	0.003	-0.008	11.530	0.015	0.015	0.000	0.000	0.000	0.000
103	B	113	ASP	-1	-0.912	-0.959	16.277	-0.269	-0.269	0.000	0.000	0.000	0.000
104	B	114	ASN	0	-0.061	-0.042	19.104	0.056	0.056	0.000	0.000	0.000	0.000
105	B	115	LEU	0	0.009	0.018	16.392	0.017	0.017	0.000	0.000	0.000	0.000
106	B	116	HIS	0	-0.005	-0.006	20.983	0.026	0.026	0.000	0.000	0.000	0.000
107	B	117	ARG	1	0.824	0.904	23.530	0.180	0.180	0.000	0.000	0.000	0.000
108	B	118	THR	0	-0.072	-0.037	22.947	0.011	0.011	0.000	0.000	0.000	0.000
109	B	119	PHE	0	0.052	0.010	20.911	0.005	0.005	0.000	0.000	0.000	0.000
110	B	120	GLY	0	0.023	0.036	25.693	0.009	0.009	0.000	0.000	0.000	0.000
111	B	121	ASP	-1	-0.774	-0.839	28.959	-0.098	-0.098	0.000	0.000	0.000	0.000
112	B	122	VAL	0	-0.011	0.001	26.072	0.002	0.002	0.000	0.000	0.000	0.000
113	B	123	TYR	0	-0.077	-0.055	29.363	0.004	0.004	0.000	0.000	0.000	0.000
114	B	124	ASN	0	-0.026	-0.025	27.280	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	125	ALA	0	0.046	0.017	31.376	0.007	0.007	0.000	0.000	0.000	0.000
116	B	126	LYS	1	0.835	0.891	33.087	0.074	0.074	0.000	0.000	0.000	0.000
117	B	127	ALA	0	-0.042	-0.015	34.577	0.000	0.000	0.000	0.000	0.000	0.000
118	B	128	GLY	0	-0.011	-0.015	33.232	0.002	0.002	0.000	0.000	0.000	0.000
119	B	129	HIS	0	0.009	-0.001	29.086	0.002	0.002	0.000	0.000	0.000	0.000
120	B	130	LEU	0	-0.033	-0.021	32.084	0.006	0.006	0.000	0.000	0.000	0.000
121	B	131	GLU	-1	-0.806	-0.898	27.025	-0.180	-0.180	0.000	0.000	0.000	0.000
122	B	132	LEU	0	-0.056	-0.016	30.818	0.008	0.008	0.000	0.000	0.000	0.000
123	B	133	GLN	0	-0.019	-0.010	26.833	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	134	PHE	0	0.012	-0.017	30.911	0.010	0.010	0.000	0.000	0.000	0.000
125	B	135	THR	0	0.040	0.027	30.068	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	136	ALA	0	0.017	0.001	32.337	0.006	0.006	0.000	0.000	0.000	0.000
127	B	137	ARG	1	0.868	0.927	32.121	0.094	0.094	0.000	0.000	0.000	0.000
128	B	138	ALA	0	0.051	0.040	29.343	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	139	ALA	0	-0.017	-0.013	26.078	0.010	0.010	0.000	0.000	0.000	0.000
130	B	140	GLY	0	0.073	0.040	25.028	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	141	ALA	0	0.007	0.003	21.805	-0.004	-0.004	0.000	0.000	0.000	0.000
132	B	142	ALA	0	0.022	-0.002	23.487	0.001	0.001	0.000	0.000	0.000	0.000
133	B	143	HIS	0	-0.114	-0.057	26.675	0.009	0.009	0.000	0.000	0.000	0.000
134	B	144	LEU	0	-0.013	-0.008	22.628	0.006	0.006	0.000	0.000	0.000	0.000
135	B	145	GLY	0	-0.006	0.001	24.499	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	146	LEU	0	-0.048	-0.038	25.244	0.004	0.004	0.000	0.000	0.000	0.000
137	B	147	GLY	0	0.025	0.024	28.531	0.010	0.010	0.000	0.000	0.000	0.000
138	B	148	ALA	0	-0.020	0.001	30.168	0.010	0.010	0.000	0.000	0.000	0.000
139	B	149	VAL	0	0.005	-0.002	31.913	0.001	0.001	0.000	0.000	0.000	0.000
140	B	150	GLU	-1	-0.819	-0.922	28.473	-0.139	-0.139	0.000	0.000	0.000	0.000
141	B	151	GLY	0	-0.049	-0.027	31.852	0.008	0.008	0.000	0.000	0.000	0.000
142	B	152	LYS	1	0.867	0.936	33.803	0.088	0.088	0.000	0.000	0.000	0.000
143	B	153	ALA	0	0.021	0.019	34.051	-0.006	-0.006	0.000	0.000	0.000	0.000
144	B	154	PHE	0	0.001	0.009	29.930	0.002	0.002	0.000	0.000	0.000	0.000
145	B	155	GLY	0	0.013	-0.001	33.913	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	156	LEU	0	-0.003	0.009	29.023	0.002	0.002	0.000	0.000	0.000	0.000
147	B	157	ILE	0	-0.013	-0.010	33.111	0.000	0.000	0.000	0.000	0.000	0.000
148	B	158	CYS	0	0.010	0.006	30.378	0.005	0.005	0.000	0.000	0.000	0.000
149	B	159	GLY	0	0.038	0.012	33.729	0.001	0.001	0.000	0.000	0.000	0.000
150	B	160	CYS	0	-0.068	-0.004	31.666	0.002	0.002	0.000	0.000	0.000	0.000
151	B	161	PRO	0	0.070	0.019	34.623	0.001	0.001	0.000	0.000	0.000	0.000
152	B	162	SER	0	-0.007	-0.003	35.879	0.005	0.005	0.000	0.000	0.000	0.000
153	B	163	GLY	0	-0.033	-0.012	37.126	0.001	0.001	0.000	0.000	0.000	0.000
154	B	164	ILE	0	-0.004	-0.005	38.166	0.003	0.003	0.000	0.000	0.000	0.000
155	B	165	GLY	0	0.087	0.038	37.179	0.001	0.001	0.000	0.000	0.000	0.000
156	B	166	VAL	0	-0.036	-0.012	37.997	0.001	0.001	0.000	0.000	0.000	0.000
157	B	167	VAL	0	-0.013	0.001	41.085	0.002	0.002	0.000	0.000	0.000	0.000
158	B	168	MET	0	-0.047	0.001	35.879	0.002	0.002	0.000	0.000	0.000	0.000
159	B	169	GLY	0	0.043	0.015	40.467	0.000	0.000	0.000	0.000	0.000	0.000
160	B	170	ASP	-1	-0.831	-0.904	41.030	-0.058	-0.058	0.000	0.000	0.000	0.000
161	B	171	LYS	1	0.936	0.969	43.599	0.063	0.063	0.000	0.000	0.000	0.000
162	B	172	ALA	0	0.004	0.019	40.931	0.002	0.002	0.000	0.000	0.000	0.000
163	B	173	LEU	0	0.009	-0.010	42.444	0.002	0.002	0.000	0.000	0.000	0.000
164	B	174	LYS	1	0.749	0.874	45.009	0.061	0.061	0.000	0.000	0.000	0.000
165	B	175	THR	0	-0.081	-0.043	44.874	0.002	0.002	0.000	0.000	0.000	0.000
166	B	176	ALA	0	-0.046	-0.029	44.965	0.002	0.002	0.000	0.000	0.000	0.000
167	B	177	GLY	0	0.003	0.011	46.452	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	178	VAL	0	-0.056	-0.026	41.639	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	179	GLU	-1	-0.885	-0.943	41.361	-0.064	-0.064	0.000	0.000	0.000	0.000
170	B	180	PRO	0	-0.042	-0.028	40.140	-0.005	-0.005	0.000	0.000	0.000	0.000
171	B	181	LEU	0	-0.050	-0.012	34.492	0.002	0.002	0.000	0.000	0.000	0.000
172	B	182	ASN	0	0.025	0.004	33.750	0.006	0.006	0.000	0.000	0.000	0.000
173	B	183	PHE	0	-0.029	-0.016	36.710	0.000	0.000	0.000	0.000	0.000	0.000
174	B	184	THR	0	-0.022	0.013	31.770	0.002	0.002	0.000	0.000	0.000	0.000
175	B	185	SER	0	0.033	0.002	34.759	0.003	0.003	0.000	0.000	0.000	0.000
176	B	186	PRO	0	0.047	0.035	33.580	-0.003	-0.003	0.000	0.000	0.000	0.000
177	B	187	SER	0	-0.089	-0.042	34.362	0.002	0.002	0.000	0.000	0.000	0.000
178	B	188	HIS	0	-0.019	0.000	34.998	0.001	0.001	0.000	0.000	0.000	0.000
179	B	189	GLY	0	0.051	0.022	31.760	0.000	0.000	0.000	0.000	0.000	0.000
180	B	190	THR	0	-0.035	-0.029	29.193	-0.006	-0.006	0.000	0.000	0.000	0.000
181	B	191	SER	0	-0.016	-0.024	24.899	0.009	0.009	0.000	0.000	0.000	0.000
182	B	192	PHE	0	-0.032	-0.023	28.007	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	193	SER	0	-0.007	-0.011	28.394	0.002	0.002	0.000	0.000	0.000	0.000
184	B	194	ASN	0	-0.013	-0.019	30.241	0.010	0.010	0.000	0.000	0.000	0.000
185	B	195	GLU	-1	-0.749	-0.872	28.610	-0.148	-0.148	0.000	0.000	0.000	0.000
186	B	196	GLY	0	-0.014	-0.010	33.201	0.003	0.003	0.000	0.000	0.000	0.000
187	B	197	CYS	0	-0.028	-0.014	31.265	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	198	LEU	0	0.016	0.028	34.700	0.002	0.002	0.000	0.000	0.000	0.000
189	B	199	THR	0	-0.007	-0.009	32.326	-0.005	-0.005	0.000	0.000	0.000	0.000
190	B	200	ILE	0	-0.013	-0.006	35.459	0.006	0.006	0.000	0.000	0.000	0.000
191	B	201	THR	0	0.016	-0.013	36.235	-0.004	-0.004	0.000	0.000	0.000	0.000
192	B	202	GLY	0	0.054	0.024	38.330	0.004	0.004	0.000	0.000	0.000	0.000
193	B	203	ASP	-1	-0.905	-0.955	40.268	-0.066	-0.066	0.000	0.000	0.000	0.000
194	B	204	SER	0	-0.004	-0.017	38.435	0.000	0.000	0.000	0.000	0.000	0.000
195	B	205	GLY	0	-0.053	-0.020	39.757	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	206	ALA	0	0.086	0.041	42.316	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	207	VAL	0	0.029	0.014	36.975	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	208	ARG	1	0.941	0.984	37.619	0.077	0.077	0.000	0.000	0.000	0.000
199	B	209	GLN	0	-0.010	-0.016	39.226	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	210	ALA	0	0.029	0.022	40.950	0.000	0.000	0.000	0.000	0.000	0.000
201	B	211	VAL	0	0.038	0.009	35.099	0.000	0.000	0.000	0.000	0.000	0.000
202	B	212	MET	0	-0.063	-0.025	38.349	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	213	ALA	0	0.010	0.003	39.975	0.001	0.001	0.000	0.000	0.000	0.000
204	B	214	GLY	0	0.018	0.003	39.753	0.002	0.002	0.000	0.000	0.000	0.000
205	B	215	ARG	1	0.862	0.916	35.484	0.093	0.093	0.000	0.000	0.000	0.000
206	B	216	GLU	-1	-0.856	-0.899	38.609	-0.061	-0.061	0.000	0.000	0.000	0.000
207	B	217	VAL	0	0.001	-0.010	42.026	0.002	0.002	0.000	0.000	0.000	0.000
208	B	218	GLY	0	0.055	0.016	38.843	0.001	0.001	0.000	0.000	0.000	0.000
209	B	219	LEU	0	0.020	0.012	36.671	0.000	0.000	0.000	0.000	0.000	0.000
210	B	220	LYS	1	0.803	0.906	39.791	0.063	0.063	0.000	0.000	0.000	0.000
211	B	221	LEU	0	-0.018	-0.004	41.497	0.003	0.003	0.000	0.000	0.000	0.000
212	B	222	LEU	0	0.016	0.015	35.026	0.002	0.002	0.000	0.000	0.000	0.000
213	B	223	SER	0	0.017	-0.016	39.669	0.000	0.000	0.000	0.000	0.000	0.000
214	B	224	GLN	0	-0.119	-0.058	41.683	0.005	0.005	0.000	0.000	0.000	0.000
215	B	225	PHE	0	-0.059	-0.028	40.045	0.002	0.002	0.000	0.000	0.000	0.000
216	B	226	GLY	0	-0.043	-0.011	41.877	0.000	0.000	0.000	0.000	0.000	0.000
217	B	227	GLU	-1	-0.861	-0.920	35.806	-0.085	-0.085	0.000	0.000	0.000	0.000
218	B	228	GLU	-1	-0.931	-0.960	38.461	-0.073	-0.073	0.000	0.000	0.000	0.000
219	B	229	PRO	0	-0.049	-0.027	35.496	-0.003	-0.003	0.000	0.000	0.000	0.000
220	B	230	VAL	0	0.037	0.025	31.962	0.002	0.002	0.000	0.000	0.000	0.000
221	B	231	ASN	0	-0.002	-0.002	30.600	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	232	ASP	-1	-0.910	-0.950	26.663	-0.139	-0.139	0.000	0.000	0.000	0.000
223	B	233	PHE	0	-0.004	-0.009	22.712	-0.004	-0.004	0.000	0.000	0.000	0.000
224	B	234	PRO	0	-0.017	-0.018	28.428	0.005	0.005	0.000	0.000	0.000	0.000
225	B	235	SER	0	-0.048	-0.030	30.384	-0.005	-0.005	0.000	0.000	0.000	0.000
226	B	236	TYR	0	0.006	-0.028	28.937	0.006	0.006	0.000	0.000	0.000	0.000
227	B	237	ILE	0	-0.111	-0.045	32.073	0.013	0.013	0.000	0.000	0.000	0.000

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