FMO DATABASE

FMODB ID: 6NMRZ

Calculation Name: 5BRA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BRA

Chain ID: A

ChEMBL ID:

UniProt ID: A6X2U7

Base Structure: X-ray

Registration Date: 2023-09-20

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	318
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4585370.125687
FMO2-HF: Nuclear repulsion	4464996.557307
FMO2-HF: Total energy	-120373.568379
FMO2-MP2: Total energy	-120723.604957

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(A:27:THR)

Summations of interaction energy for fragment #1(A:27:THR)

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.
-14.5	-12.064	9.792	-5.243	-6.985	-0.048

Interaction energy analysis for fragmet #1(A:27:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.022

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	A	29	LYS	1	0.848	0.923	3.883	2.144	3.215	-0.011	-0.490	-0.569	0.001
4	A	30	ILE	0	0.047	0.021	5.753	-0.426	-0.426	0.000	0.000	0.000	0.000
5	A	31	ASN	0	-0.063	-0.039	8.053	0.093	0.093	0.000	0.000	0.000	0.000
6	A	32	LYS	1	0.791	0.907	10.853	-0.200	-0.200	0.000	0.000	0.000	0.000
7	A	33	GLU	-1	-0.812	-0.898	11.350	0.259	0.259	0.000	0.000	0.000	0.000
8	A	34	LEU	0	-0.054	-0.029	13.320	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	35	ILE	0	0.028	0.020	16.438	0.041	0.041	0.000	0.000	0.000	0.000
10	A	36	THR	0	0.010	0.023	14.387	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	37	THR	0	-0.020	-0.016	16.511	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	38	ALA	0	0.004	-0.006	18.645	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	39	ASN	0	-0.010	-0.008	21.603	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	40	ASP	-1	-0.894	-0.950	23.285	0.078	0.078	0.000	0.000	0.000	0.000
15	A	41	LYS	1	0.746	0.876	22.533	0.093	0.093	0.000	0.000	0.000	0.000
16	A	42	LYS	1	0.887	0.960	17.297	-0.065	-0.065	0.000	0.000	0.000	0.000
17	A	43	TYR	0	-0.041	-0.063	18.812	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	44	THR	0	-0.011	-0.005	18.337	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	45	ILE	0	-0.031	-0.022	16.229	0.011	0.011	0.000	0.000	0.000	0.000
20	A	46	ALA	0	0.028	0.032	16.137	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	47	THR	0	0.018	0.000	12.597	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	48	VAL	0	-0.021	-0.013	15.506	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	49	VAL	0	0.036	0.007	13.668	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	50	LYS	1	0.800	0.902	17.106	0.645	0.645	0.000	0.000	0.000	0.000
25	A	51	VAL	0	-0.023	-0.024	17.230	0.065	0.065	0.000	0.000	0.000	0.000
26	A	52	ASP	-1	-0.859	-0.918	14.541	-0.902	-0.902	0.000	0.000	0.000	0.000
27	A	53	GLY	0	0.016	0.021	14.448	0.085	0.085	0.000	0.000	0.000	0.000
28	A	54	ILE	0	-0.022	-0.012	13.901	0.075	0.075	0.000	0.000	0.000	0.000
29	A	55	ALA	0	0.050	0.021	10.576	-0.095	-0.095	0.000	0.000	0.000	0.000
30	A	56	TRP	0	0.005	-0.004	9.301	-0.329	-0.329	0.000	0.000	0.000	0.000
31	A	57	PHE	0	0.033	-0.012	9.902	-0.183	-0.183	0.000	0.000	0.000	0.000
32	A	58	ASP	-1	-0.868	-0.941	9.483	-1.257	-1.257	0.000	0.000	0.000	0.000
33	A	59	ARG	1	0.786	0.862	2.725	3.127	4.011	1.203	-0.489	-1.599	-0.005
34	A	60	MET	0	-0.040	-0.021	5.558	-0.606	-0.606	0.000	0.000	0.000	0.000
35	A	61	ARG	1	0.832	0.901	7.588	0.982	0.982	0.000	0.000	0.000	0.000
36	A	62	ASP	-1	-0.865	-0.928	2.572	-9.907	-7.200	0.421	-1.481	-1.648	-0.010
37	A	63	GLY	0	-0.022	-0.010	4.215	0.536	0.724	0.001	-0.050	-0.139	0.000
38	A	64	VAL	0	-0.052	-0.025	4.928	0.690	0.704	-0.001	-0.002	-0.011	0.000
39	A	65	ASP	-1	-0.865	-0.953	7.465	-0.634	-0.634	0.000	0.000	0.000	0.000
40	A	66	GLN	0	-0.042	-0.018	1.922	-4.879	-7.792	8.176	-2.672	-2.591	-0.034
41	A	67	PHE	0	0.035	0.010	5.777	0.481	0.481	0.000	0.000	0.000	0.000
42	A	68	LYS	1	0.812	0.928	8.595	0.444	0.444	0.000	0.000	0.000	0.000
43	A	69	ALA	0	-0.040	-0.017	7.590	0.103	0.103	0.000	0.000	0.000	0.000
44	A	70	ASP	-1	-0.784	-0.865	6.306	1.074	1.074	0.000	0.000	0.000	0.000
45	A	71	THR	0	-0.046	-0.027	9.343	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	72	GLY	0	-0.009	0.000	12.676	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	73	ASN	0	-0.015	-0.012	14.169	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	74	ASP	-1	-0.839	-0.921	14.604	-0.214	-0.214	0.000	0.000	0.000	0.000
49	A	75	VAL	0	0.006	0.007	11.718	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	76	TRP	0	-0.011	-0.003	12.984	0.038	0.038	0.000	0.000	0.000	0.000
51	A	77	MET	0	0.004	0.018	11.683	-0.053	-0.053	0.000	0.000	0.000	0.000
52	A	78	VAL	0	0.013	0.004	13.756	0.044	0.044	0.000	0.000	0.000	0.000
53	A	79	GLY	0	0.041	0.020	17.117	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	80	PRO	0	-0.033	-0.011	18.864	0.029	0.029	0.000	0.000	0.000	0.000
55	A	81	SER	0	0.026	0.010	20.160	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	82	GLN	0	-0.012	-0.016	21.436	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	83	ALA	0	-0.002	0.018	21.442	0.010	0.010	0.000	0.000	0.000	0.000
58	A	84	ASP	-1	-0.766	-0.896	22.923	-0.241	-0.241	0.000	0.000	0.000	0.000
59	A	85	ALA	0	0.010	0.011	25.193	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	86	ALA	0	-0.025	-0.014	27.327	0.001	0.001	0.000	0.000	0.000	0.000
61	A	87	ALA	0	0.002	-0.006	25.172	0.004	0.004	0.000	0.000	0.000	0.000
62	A	88	GLN	0	0.007	-0.001	20.355	0.023	0.023	0.000	0.000	0.000	0.000
63	A	89	VAL	0	0.000	0.006	24.552	0.002	0.002	0.000	0.000	0.000	0.000
64	A	90	GLN	0	-0.036	-0.024	27.685	0.017	0.017	0.000	0.000	0.000	0.000
65	A	91	ILE	0	0.001	0.005	21.138	0.011	0.011	0.000	0.000	0.000	0.000
66	A	92	VAL	0	0.017	0.006	23.590	0.003	0.003	0.000	0.000	0.000	0.000
67	A	93	GLU	-1	-0.778	-0.880	25.330	-0.160	-0.160	0.000	0.000	0.000	0.000
68	A	94	ASN	0	-0.042	-0.014	25.309	0.033	0.033	0.000	0.000	0.000	0.000
69	A	95	LEU	0	0.027	0.017	21.057	0.013	0.013	0.000	0.000	0.000	0.000
70	A	96	ILE	0	-0.038	-0.019	25.257	0.019	0.019	0.000	0.000	0.000	0.000
71	A	97	ALA	0	-0.085	-0.040	28.609	0.017	0.017	0.000	0.000	0.000	0.000
72	A	98	GLN	0	-0.051	-0.031	22.685	0.000	0.000	0.000	0.000	0.000	0.000
73	A	99	GLY	0	-0.033	0.006	27.248	0.011	0.011	0.000	0.000	0.000	0.000
74	A	100	VAL	0	-0.028	-0.010	22.025	0.011	0.011	0.000	0.000	0.000	0.000
75	A	101	ASP	-1	-0.798	-0.888	22.048	-0.115	-0.115	0.000	0.000	0.000	0.000
76	A	102	ALA	0	-0.023	-0.023	20.126	0.006	0.006	0.000	0.000	0.000	0.000
77	A	103	ILE	0	-0.006	-0.005	19.812	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	104	ALA	0	0.022	0.016	15.703	0.018	0.018	0.000	0.000	0.000	0.000
79	A	105	ILE	0	-0.024	-0.013	16.939	-0.059	-0.059	0.000	0.000	0.000	0.000
80	A	106	VAL	0	0.027	0.008	14.956	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	107	PRO	0	-0.032	-0.009	18.422	0.001	0.001	0.000	0.000	0.000	0.000
82	A	108	PHE	0	0.006	0.003	21.568	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	109	SER	0	-0.011	-0.026	22.963	0.020	0.020	0.000	0.000	0.000	0.000
84	A	110	VAL	0	0.041	0.020	25.011	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	111	GLU	-1	-0.835	-0.902	27.163	-0.238	-0.238	0.000	0.000	0.000	0.000
86	A	112	ALA	0	-0.024	-0.001	28.587	0.015	0.015	0.000	0.000	0.000	0.000
87	A	113	VAL	0	0.008	-0.002	24.916	0.008	0.008	0.000	0.000	0.000	0.000
88	A	114	GLU	-1	-0.714	-0.828	28.127	-0.205	-0.205	0.000	0.000	0.000	0.000
89	A	115	PRO	0	-0.023	-0.012	30.047	0.010	0.010	0.000	0.000	0.000	0.000
90	A	116	VAL	0	-0.003	0.003	27.621	0.011	0.011	0.000	0.000	0.000	0.000
91	A	117	LEU	0	0.038	0.018	24.128	0.001	0.001	0.000	0.000	0.000	0.000
92	A	118	LYS	1	0.827	0.903	27.994	0.148	0.148	0.000	0.000	0.000	0.000
93	A	119	LYS	1	0.776	0.869	31.346	0.171	0.171	0.000	0.000	0.000	0.000
94	A	120	ALA	0	0.026	0.006	26.868	0.010	0.010	0.000	0.000	0.000	0.000
95	A	121	ARG	1	0.795	0.898	27.375	0.196	0.196	0.000	0.000	0.000	0.000
96	A	122	GLU	-1	-0.849	-0.909	30.120	-0.121	-0.121	0.000	0.000	0.000	0.000
97	A	123	ARG	1	0.857	0.935	30.465	0.139	0.139	0.000	0.000	0.000	0.000
98	A	124	GLY	0	-0.015	0.000	30.579	0.006	0.006	0.000	0.000	0.000	0.000
99	A	125	ILE	0	-0.037	0.002	24.546	0.001	0.001	0.000	0.000	0.000	0.000
100	A	126	VAL	0	0.003	0.006	21.863	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	127	VAL	0	-0.002	-0.005	22.379	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	128	ILE	0	-0.012	0.006	17.571	0.018	0.018	0.000	0.000	0.000	0.000
103	A	129	SER	0	-0.029	-0.024	19.782	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	130	HIS	0	0.021	-0.013	14.331	-0.116	-0.116	0.000	0.000	0.000	0.000
105	A	131	GLU	-1	-0.792	-0.888	16.921	-0.648	-0.648	0.000	0.000	0.000	0.000
106	A	132	ALA	0	-0.018	-0.013	19.712	0.033	0.033	0.000	0.000	0.000	0.000
107	A	133	SER	0	0.054	0.023	23.242	0.031	0.031	0.000	0.000	0.000	0.000
108	A	134	ASN	0	-0.051	-0.044	24.891	0.006	0.006	0.000	0.000	0.000	0.000
109	A	135	ILE	0	-0.024	0.008	24.267	0.026	0.026	0.000	0.000	0.000	0.000
110	A	136	GLN	0	-0.082	-0.062	27.564	0.018	0.018	0.000	0.000	0.000	0.000
111	A	137	ASN	0	-0.096	-0.063	29.358	0.017	0.017	0.000	0.000	0.000	0.000
112	A	138	VAL	0	0.003	-0.005	24.191	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	139	ASP	-1	-0.845	-0.911	24.156	-0.149	-0.149	0.000	0.000	0.000	0.000
114	A	140	TYR	0	-0.028	-0.028	21.626	0.017	0.017	0.000	0.000	0.000	0.000
115	A	141	ASP	-1	-0.805	-0.899	21.306	-0.406	-0.406	0.000	0.000	0.000	0.000
116	A	142	ILE	0	-0.016	0.000	16.363	0.026	0.026	0.000	0.000	0.000	0.000
117	A	143	GLU	-1	-0.742	-0.861	18.099	-0.539	-0.539	0.000	0.000	0.000	0.000
118	A	144	ALA	0	0.022	0.002	14.410	0.016	0.016	0.000	0.000	0.000	0.000
119	A	145	PHE	0	-0.046	-0.039	15.318	0.028	0.028	0.000	0.000	0.000	0.000
120	A	146	ASP	-1	-0.787	-0.894	19.128	-0.252	-0.252	0.000	0.000	0.000	0.000
121	A	147	ASN	0	-0.028	-0.026	20.978	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	148	LYS	1	0.847	0.907	22.928	0.186	0.186	0.000	0.000	0.000	0.000
123	A	149	ALA	0	-0.007	-0.017	23.919	0.006	0.006	0.000	0.000	0.000	0.000
124	A	150	TYR	0	0.006	-0.006	16.809	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	151	GLY	0	0.064	0.011	22.007	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	152	ALA	0	-0.047	-0.019	24.586	0.011	0.011	0.000	0.000	0.000	0.000
127	A	153	ASN	0	-0.032	-0.019	21.953	0.040	0.040	0.000	0.000	0.000	0.000
128	A	154	LEU	0	0.014	0.025	20.830	0.009	0.009	0.000	0.000	0.000	0.000
129	A	155	MET	0	-0.007	0.009	24.485	0.012	0.012	0.000	0.000	0.000	0.000
130	A	156	LYS	1	0.731	0.862	24.883	0.229	0.229	0.000	0.000	0.000	0.000
131	A	157	GLU	-1	-0.722	-0.846	23.607	-0.206	-0.206	0.000	0.000	0.000	0.000
132	A	158	LEU	0	-0.005	-0.001	27.091	0.017	0.017	0.000	0.000	0.000	0.000
133	A	159	GLY	0	0.025	0.001	28.681	0.012	0.012	0.000	0.000	0.000	0.000
134	A	160	LYS	1	0.805	0.902	30.427	0.166	0.166	0.000	0.000	0.000	0.000
135	A	161	SER	0	-0.029	-0.003	28.985	0.008	0.008	0.000	0.000	0.000	0.000
136	A	162	MET	0	-0.052	0.014	31.573	0.003	0.003	0.000	0.000	0.000	0.000
137	A	163	GLY	0	0.001	-0.001	34.321	0.007	0.007	0.000	0.000	0.000	0.000
138	A	164	GLY	0	-0.013	-0.016	35.584	0.007	0.007	0.000	0.000	0.000	0.000
139	A	165	LYS	1	0.769	0.857	37.051	0.097	0.097	0.000	0.000	0.000	0.000
140	A	166	GLY	0	0.029	0.030	37.305	0.003	0.003	0.000	0.000	0.000	0.000
141	A	167	LYS	1	0.865	0.911	37.329	0.119	0.119	0.000	0.000	0.000	0.000
142	A	168	TYR	0	-0.019	-0.038	31.398	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	169	VAL	0	0.007	0.011	30.817	0.007	0.007	0.000	0.000	0.000	0.000
144	A	170	THR	0	0.018	0.011	28.977	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	171	THR	0	-0.007	-0.010	24.782	0.009	0.009	0.000	0.000	0.000	0.000
146	A	172	VAL	0	0.030	-0.008	24.782	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	173	GLY	0	0.027	0.027	23.467	0.010	0.010	0.000	0.000	0.000	0.000
148	A	174	SER	0	0.030	0.006	24.300	0.019	0.019	0.000	0.000	0.000	0.000
149	A	175	LEU	0	0.005	0.007	27.085	0.015	0.015	0.000	0.000	0.000	0.000
150	A	176	THR	0	-0.031	-0.032	28.558	0.003	0.003	0.000	0.000	0.000	0.000
151	A	177	SER	0	0.007	-0.015	23.035	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	178	LYS	1	0.850	0.914	24.911	0.253	0.253	0.000	0.000	0.000	0.000
153	A	179	SER	0	0.015	0.001	19.889	0.033	0.033	0.000	0.000	0.000	0.000
154	A	180	GLN	0	-0.011	-0.022	19.633	0.054	0.054	0.000	0.000	0.000	0.000
155	A	181	MET	0	0.007	0.013	23.205	0.021	0.021	0.000	0.000	0.000	0.000
156	A	182	GLU	-1	-0.772	-0.847	24.912	-0.266	-0.266	0.000	0.000	0.000	0.000
157	A	183	TRP	0	-0.045	-0.027	17.739	0.012	0.012	0.000	0.000	0.000	0.000
158	A	184	ILE	0	-0.021	-0.007	24.582	0.019	0.019	0.000	0.000	0.000	0.000
159	A	185	ASP	-1	-0.850	-0.906	27.642	-0.206	-0.206	0.000	0.000	0.000	0.000
160	A	186	GLY	0	0.021	0.012	27.808	0.017	0.017	0.000	0.000	0.000	0.000
161	A	187	ALA	0	-0.038	-0.008	26.883	0.015	0.015	0.000	0.000	0.000	0.000
162	A	188	VAL	0	0.003	-0.013	28.715	0.018	0.018	0.000	0.000	0.000	0.000
163	A	189	GLU	-1	-0.844	-0.896	31.718	-0.163	-0.163	0.000	0.000	0.000	0.000
164	A	190	TYR	0	-0.008	-0.006	30.410	0.011	0.011	0.000	0.000	0.000	0.000
165	A	191	GLN	0	0.019	0.011	32.403	0.007	0.007	0.000	0.000	0.000	0.000
166	A	192	LYS	1	0.837	0.917	34.109	0.168	0.168	0.000	0.000	0.000	0.000
167	A	193	ALA	0	-0.013	0.011	35.823	0.009	0.009	0.000	0.000	0.000	0.000
168	A	194	ASN	0	-0.096	-0.047	34.098	0.010	0.010	0.000	0.000	0.000	0.000
169	A	195	PHE	0	-0.021	-0.013	32.048	0.004	0.004	0.000	0.000	0.000	0.000
170	A	196	PRO	0	0.030	0.008	37.635	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	197	GLU	-1	-0.852	-0.898	40.739	-0.092	-0.092	0.000	0.000	0.000	0.000
172	A	198	MET	0	-0.066	0.000	33.468	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	199	SER	0	-0.049	-0.039	37.762	0.004	0.004	0.000	0.000	0.000	0.000
174	A	200	GLU	-1	-0.793	-0.899	33.710	-0.187	-0.187	0.000	0.000	0.000	0.000
175	A	201	ALA	0	-0.025	-0.019	36.178	0.010	0.010	0.000	0.000	0.000	0.000
176	A	202	THR	0	-0.032	-0.021	36.017	0.006	0.006	0.000	0.000	0.000	0.000
177	A	203	GLY	0	-0.018	0.002	36.071	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	204	ARG	1	0.817	0.884	30.591	0.216	0.216	0.000	0.000	0.000	0.000
179	A	205	LEU	0	-0.002	-0.001	29.646	0.004	0.004	0.000	0.000	0.000	0.000
180	A	206	GLU	-1	-0.849	-0.903	28.463	-0.252	-0.252	0.000	0.000	0.000	0.000
181	A	207	THR	0	-0.087	-0.069	25.193	0.008	0.008	0.000	0.000	0.000	0.000
182	A	208	TYR	0	-0.048	-0.051	24.999	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	209	ASP	-1	-0.824	-0.924	19.174	-0.557	-0.557	0.000	0.000	0.000	0.000
184	A	210	ASP	-1	-0.775	-0.854	20.339	-0.379	-0.379	0.000	0.000	0.000	0.000
185	A	211	ALA	0	0.038	0.013	20.806	0.027	0.027	0.000	0.000	0.000	0.000
186	A	212	ASN	0	-0.030	-0.027	22.771	0.038	0.038	0.000	0.000	0.000	0.000
187	A	213	THR	0	-0.011	-0.024	26.022	0.032	0.032	0.000	0.000	0.000	0.000
188	A	214	ASP	-1	-0.783	-0.870	24.693	-0.309	-0.309	0.000	0.000	0.000	0.000
189	A	215	TYR	0	-0.004	-0.032	26.451	0.026	0.026	0.000	0.000	0.000	0.000
190	A	216	ASN	0	-0.072	-0.043	28.147	0.030	0.030	0.000	0.000	0.000	0.000
191	A	217	LYS	1	0.874	0.925	30.213	0.219	0.219	0.000	0.000	0.000	0.000
192	A	218	LEU	0	-0.004	0.010	27.117	0.013	0.013	0.000	0.000	0.000	0.000
193	A	219	LYS	1	0.869	0.934	31.438	0.187	0.187	0.000	0.000	0.000	0.000
194	A	220	GLU	-1	-0.840	-0.901	33.939	-0.173	-0.173	0.000	0.000	0.000	0.000
195	A	221	ALA	0	0.025	0.014	34.052	0.010	0.010	0.000	0.000	0.000	0.000
196	A	222	MET	0	-0.023	-0.021	32.628	0.013	0.013	0.000	0.000	0.000	0.000
197	A	223	THR	0	-0.091	-0.052	36.697	0.010	0.010	0.000	0.000	0.000	0.000
198	A	224	ALA	0	-0.021	0.005	39.374	0.007	0.007	0.000	0.000	0.000	0.000
199	A	225	TYR	0	-0.013	-0.005	38.426	0.006	0.006	0.000	0.000	0.000	0.000
200	A	226	PRO	0	0.033	0.028	38.795	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	227	ASP	-1	-0.864	-0.925	40.085	-0.117	-0.117	0.000	0.000	0.000	0.000
202	A	228	ILE	0	-0.013	0.007	33.905	0.000	0.000	0.000	0.000	0.000	0.000
203	A	229	THR	0	-0.033	-0.031	35.231	0.002	0.002	0.000	0.000	0.000	0.000
204	A	230	GLY	0	0.004	-0.003	31.281	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	231	ILE	0	-0.005	-0.008	26.826	0.004	0.004	0.000	0.000	0.000	0.000
206	A	232	LEU	0	-0.006	-0.005	25.225	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	233	GLY	0	0.027	0.000	23.675	0.005	0.005	0.000	0.000	0.000	0.000
208	A	234	ALA	0	0.002	0.024	22.043	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	235	PRO	0	0.004	0.015	19.872	-0.051	-0.051	0.000	0.000	0.000	0.000
210	A	236	MET	0	0.028	0.037	14.018	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	237	PRO	0	-0.008	-0.002	17.509	0.024	0.024	0.000	0.000	0.000	0.000
212	A	238	THR	0	0.009	-0.010	19.376	0.026	0.026	0.000	0.000	0.000	0.000
213	A	239	SER	0	-0.048	-0.021	18.257	0.020	0.020	0.000	0.000	0.000	0.000
214	A	240	ALA	0	0.003	0.004	18.903	0.027	0.027	0.000	0.000	0.000	0.000
215	A	241	GLY	0	0.012	0.005	20.861	0.034	0.034	0.000	0.000	0.000	0.000
216	A	242	ALA	0	0.020	-0.007	24.233	0.030	0.030	0.000	0.000	0.000	0.000
217	A	243	GLY	0	0.029	0.008	23.755	0.022	0.022	0.000	0.000	0.000	0.000
218	A	244	ARG	1	0.822	0.895	24.494	0.261	0.261	0.000	0.000	0.000	0.000
219	A	245	LEU	0	-0.036	-0.031	26.121	0.023	0.023	0.000	0.000	0.000	0.000
220	A	246	ILE	0	-0.063	-0.022	27.275	0.017	0.017	0.000	0.000	0.000	0.000
221	A	247	ALA	0	0.060	0.040	27.708	0.015	0.015	0.000	0.000	0.000	0.000
222	A	248	GLU	-1	-0.853	-0.860	29.090	-0.190	-0.190	0.000	0.000	0.000	0.000
223	A	249	GLY	0	-0.030	-0.028	31.840	0.004	0.004	0.000	0.000	0.000	0.000
224	A	250	GLY	0	-0.040	-0.017	34.637	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	251	LEU	0	0.014	-0.006	32.705	0.004	0.004	0.000	0.000	0.000	0.000
226	A	252	LYS	1	0.823	0.884	28.294	0.169	0.169	0.000	0.000	0.000	0.000
227	A	253	GLY	0	-0.001	0.018	31.913	0.011	0.011	0.000	0.000	0.000	0.000
228	A	254	LYS	1	0.821	0.921	33.630	0.135	0.135	0.000	0.000	0.000	0.000
229	A	255	VAL	0	-0.035	-0.026	30.588	0.002	0.002	0.000	0.000	0.000	0.000
230	A	256	PHE	0	0.006	0.012	29.244	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	257	PHE	0	0.024	-0.003	21.134	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	258	ALA	0	-0.017	0.004	23.314	0.002	0.002	0.000	0.000	0.000	0.000
233	A	259	GLY	0	0.035	-0.004	21.584	0.015	0.015	0.000	0.000	0.000	0.000
234	A	260	THR	0	-0.003	0.009	16.110	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	261	GLY	0	0.009	-0.004	16.008	0.040	0.040	0.000	0.000	0.000	0.000
236	A	262	LEU	0	0.034	0.014	9.689	-0.067	-0.067	0.000	0.000	0.000	0.000
237	A	263	VAL	0	0.030	0.007	11.596	0.083	0.083	0.000	0.000	0.000	0.000
238	A	264	SER	0	0.020	0.005	9.504	0.130	0.130	0.000	0.000	0.000	0.000
239	A	265	VAL	0	-0.054	-0.028	12.476	0.031	0.031	0.000	0.000	0.000	0.000
240	A	266	ALA	0	-0.002	0.002	15.591	0.066	0.066	0.000	0.000	0.000	0.000
241	A	267	GLY	0	0.033	0.015	16.379	0.038	0.038	0.000	0.000	0.000	0.000
242	A	268	GLU	-1	-0.903	-0.953	17.397	-0.184	-0.184	0.000	0.000	0.000	0.000
243	A	269	TYR	0	0.026	0.015	20.382	0.024	0.024	0.000	0.000	0.000	0.000
244	A	270	ILE	0	-0.023	0.003	17.815	0.018	0.018	0.000	0.000	0.000	0.000
245	A	271	LYS	1	0.774	0.870	18.060	0.270	0.270	0.000	0.000	0.000	0.000
246	A	272	ASN	0	-0.070	-0.025	22.522	0.042	0.042	0.000	0.000	0.000	0.000
247	A	273	ASP	-1	-0.903	-0.946	25.430	-0.142	-0.142	0.000	0.000	0.000	0.000
248	A	274	ASP	-1	-0.830	-0.900	25.178	-0.193	-0.193	0.000	0.000	0.000	0.000
249	A	275	VAL	0	-0.036	-0.025	21.425	0.000	0.000	0.000	0.000	0.000	0.000
250	A	276	GLN	0	0.011	-0.003	23.186	-0.016	-0.016	0.000	0.000	0.000	0.000
251	A	277	TYR	0	-0.039	-0.037	20.017	0.006	0.006	0.000	0.000	0.000	0.000
252	A	278	ILE	0	-0.006	0.015	15.354	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	279	GLN	0	-0.007	0.013	16.118	0.047	0.047	0.000	0.000	0.000	0.000
254	A	280	PHE	0	0.018	0.007	9.645	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	281	TRP	0	0.025	0.014	10.986	0.118	0.118	0.000	0.000	0.000	0.000
256	A	282	ASP	-1	-0.783	-0.885	4.452	-3.946	-3.810	-0.001	-0.013	-0.121	0.000
257	A	283	PRO	0	0.030	0.015	7.381	0.019	0.019	0.000	0.000	0.000	0.000
258	A	284	ALA	0	0.046	0.032	3.768	0.045	0.226	0.004	-0.032	-0.153	0.000
259	A	285	VAL	0	-0.019	-0.017	5.641	0.414	0.414	0.000	0.000	0.000	0.000
260	A	286	ALA	0	0.017	0.015	7.530	0.374	0.374	0.000	0.000	0.000	0.000
261	A	287	GLY	0	0.041	0.020	9.221	0.228	0.228	0.000	0.000	0.000	0.000
262	A	288	TYR	0	-0.059	-0.058	5.973	0.224	0.224	0.000	0.000	0.000	0.000
263	A	289	ALA	0	0.009	-0.006	9.137	0.268	0.268	0.000	0.000	0.000	0.000
264	A	290	MET	0	-0.020	-0.002	12.326	0.170	0.170	0.000	0.000	0.000	0.000
265	A	291	ASN	0	-0.007	-0.020	11.696	0.197	0.197	0.000	0.000	0.000	0.000
266	A	292	MET	0	-0.032	-0.009	11.812	0.083	0.083	0.000	0.000	0.000	0.000
267	A	293	LEU	0	0.016	0.002	14.499	0.080	0.080	0.000	0.000	0.000	0.000
268	A	294	ALA	0	0.020	0.018	17.062	0.049	0.049	0.000	0.000	0.000	0.000
269	A	295	VAL	0	-0.008	-0.012	15.859	0.045	0.045	0.000	0.000	0.000	0.000
270	A	296	ALA	0	-0.023	-0.005	18.494	0.041	0.041	0.000	0.000	0.000	0.000
271	A	297	ALA	0	0.031	0.018	20.220	0.024	0.024	0.000	0.000	0.000	0.000
272	A	298	LEU	0	-0.013	0.001	20.280	0.022	0.022	0.000	0.000	0.000	0.000
273	A	299	GLU	-1	-0.871	-0.898	21.827	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	300	LYS	1	0.823	0.880	23.706	0.068	0.068	0.000	0.000	0.000	0.000
275	A	301	LYS	1	0.888	0.988	20.938	0.017	0.017	0.000	0.000	0.000	0.000
276	A	302	ASN	0	0.040	-0.006	24.958	-0.016	-0.016	0.000	0.000	0.000	0.000
277	A	303	ASP	-1	-0.932	-0.945	26.740	-0.059	-0.059	0.000	0.000	0.000	0.000
278	A	304	GLN	0	-0.045	-0.027	22.953	0.004	0.004	0.000	0.000	0.000	0.000
279	A	305	ILE	0	-0.023	-0.004	21.500	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	306	LYS	1	0.882	0.941	23.799	0.067	0.067	0.000	0.000	0.000	0.000
281	A	307	ALA	0	0.017	0.002	24.155	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	308	GLY	0	-0.022	-0.014	24.713	0.019	0.019	0.000	0.000	0.000	0.000
283	A	309	LEU	0	-0.039	-0.008	19.899	0.016	0.016	0.000	0.000	0.000	0.000
284	A	310	ASN	0	-0.054	-0.033	16.974	0.003	0.003	0.000	0.000	0.000	0.000
285	A	311	LEU	0	0.031	0.002	13.914	0.015	0.015	0.000	0.000	0.000	0.000
286	A	312	GLY	0	0.015	-0.003	13.568	0.051	0.051	0.000	0.000	0.000	0.000
287	A	313	LEU	0	0.016	0.027	8.647	0.063	0.063	0.000	0.000	0.000	0.000
288	A	314	PRO	0	0.017	-0.020	8.417	0.071	0.071	0.000	0.000	0.000	0.000
289	A	315	GLY	0	0.028	0.025	11.319	-0.142	-0.142	0.000	0.000	0.000	0.000
290	A	316	TYR	0	0.012	-0.001	11.188	0.046	0.046	0.000	0.000	0.000	0.000
291	A	317	GLU	-1	-0.856	-0.934	13.861	-0.023	-0.023	0.000	0.000	0.000	0.000
292	A	318	SER	0	-0.053	-0.035	17.200	0.053	0.053	0.000	0.000	0.000	0.000
293	A	319	LEU	0	0.005	0.028	17.641	-0.033	-0.033	0.000	0.000	0.000	0.000
294	A	320	LEU	0	-0.041	-0.025	21.346	0.038	0.038	0.000	0.000	0.000	0.000
295	A	321	ALA	0	0.066	0.025	23.810	-0.022	-0.022	0.000	0.000	0.000	0.000
296	A	322	PRO	0	-0.056	-0.030	25.451	0.017	0.017	0.000	0.000	0.000	0.000
297	A	323	ASP	-1	-0.832	-0.905	28.626	-0.153	-0.153	0.000	0.000	0.000	0.000
298	A	324	ALA	0	-0.016	-0.017	30.887	0.000	0.000	0.000	0.000	0.000	0.000
299	A	325	ALA	0	-0.055	-0.028	33.625	0.007	0.007	0.000	0.000	0.000	0.000
300	A	326	LYS	1	0.851	0.943	28.520	0.211	0.211	0.000	0.000	0.000	0.000
301	A	327	PRO	0	0.010	0.005	28.571	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	328	ASN	0	-0.057	-0.038	26.036	0.004	0.004	0.000	0.000	0.000	0.000
303	A	329	LEU	0	-0.012	0.008	23.470	-0.022	-0.022	0.000	0.000	0.000	0.000
304	A	330	LEU	0	-0.037	-0.028	20.458	0.018	0.018	0.000	0.000	0.000	0.000
305	A	331	TYR	0	0.014	0.021	19.886	-0.027	-0.027	0.000	0.000	0.000	0.000
306	A	332	GLY	0	0.024	0.016	17.177	0.030	0.030	0.000	0.000	0.000	0.000
307	A	333	ALA	0	-0.036	-0.035	16.854	0.039	0.039	0.000	0.000	0.000	0.000
308	A	334	GLY	0	-0.001	-0.009	16.127	0.026	0.026	0.000	0.000	0.000	0.000
309	A	335	TRP	0	-0.048	-0.009	14.169	-0.069	-0.069	0.000	0.000	0.000	0.000
310	A	336	VAL	0	-0.013	0.000	11.051	0.073	0.073	0.000	0.000	0.000	0.000
311	A	337	GLY	0	0.046	0.021	14.373	-0.025	-0.025	0.000	0.000	0.000	0.000
312	A	338	VAL	0	-0.074	-0.044	13.921	0.026	0.026	0.000	0.000	0.000	0.000
313	A	339	THR	0	0.079	0.040	17.290	0.005	0.005	0.000	0.000	0.000	0.000
314	A	340	LYS	1	0.859	0.906	17.912	0.207	0.207	0.000	0.000	0.000	0.000
315	A	341	GLU	-1	-0.781	-0.869	14.889	-0.318	-0.318	0.000	0.000	0.000	0.000
316	A	342	ASN	0	-0.085	-0.043	12.345	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	343	MET	0	0.008	0.013	9.142	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	344	ASP	-1	-0.818	-0.875	4.394	-2.284	-2.116	0.000	-0.014	-0.154	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:THR)