FMO DATABASE

FMODB ID: ZVRLN

Calculation Name: 2CW5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CW5

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLF5

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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2636160.036292
FMO2-HF: Nuclear repulsion	2550896.618705
FMO2-HF: Total energy	-85263.417587
FMO2-MP2: Total energy	-85519.115928

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-11.554	-3.679	7.925	-4.915	-10.884	-0.041

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.018

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	3	PRO	0	-0.009	0.006	3.899	0.105	1.939	-0.008	-0.756	-1.070	0.002
4	A	4	VAL	0	0.027	0.006	6.168	-0.344	-0.344	0.000	0.000	0.000	0.000
5	A	5	TYR	0	0.006	-0.007	9.177	0.055	0.055	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.000	-0.002	12.801	-0.055	-0.055	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.011	-0.005	15.051	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.025	-0.001	18.848	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.761	-0.891	21.974	0.039	0.039	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.018	-0.007	21.995	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.079	0.057	25.378	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.041	-0.054	21.121	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.960	-0.971	23.100	0.036	0.036	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.866	-0.917	24.271	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.025	0.001	22.740	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.009	-0.028	19.225	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.013	-0.011	18.631	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.009	0.003	17.440	0.021	0.021	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.004	-0.002	16.555	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.005	-0.001	14.035	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.849	0.904	12.637	-0.171	-0.171	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.006	0.003	11.762	0.016	0.016	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.037	0.011	11.818	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.033	-0.004	8.548	-0.088	-0.088	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.004	-0.007	7.249	-0.098	-0.098	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.913	-0.923	8.982	-0.490	-0.490	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.750	0.842	4.549	0.611	0.693	-0.001	-0.003	-0.077	0.000
28	A	28	ALA	0	0.003	0.023	5.869	0.124	0.124	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.016	-0.016	2.510	-0.338	0.258	0.338	-0.218	-0.715	0.000
30	A	30	GLY	0	0.038	0.011	2.483	-3.040	-2.110	0.770	-0.612	-1.088	-0.005
31	A	31	PRO	0	-0.011	0.006	3.027	1.413	2.672	2.117	-0.804	-2.572	-0.001
32	A	32	ALA	0	0.006	0.005	3.841	-0.788	-1.924	0.031	1.370	-0.265	-0.001
33	A	33	VAL	0	-0.001	-0.005	6.820	-0.090	-0.090	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.017	-0.003	9.846	-0.094	-0.094	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.771	-0.863	13.048	0.159	0.159	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.023	-0.005	15.903	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.015	-0.009	18.273	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	38	HIS	1	0.792	0.883	17.319	-0.121	-0.121	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.017	0.018	22.606	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.010	0.013	23.524	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.016	-0.002	27.155	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.023	0.009	29.653	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.066	-0.053	28.960	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.829	-0.899	30.199	0.040	0.040	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.005	-0.019	26.148	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.760	0.881	27.527	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.762	0.858	26.607	-0.071	-0.071	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.009	-0.001	24.091	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.033	0.020	23.776	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.035	-0.034	24.565	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.017	0.008	23.092	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.058	-0.028	18.470	0.015	0.015	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.022	-0.015	20.535	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.822	-0.904	22.891	0.098	0.098	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.003	0.001	17.951	0.009	0.009	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.001	0.002	15.940	0.016	0.016	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.024	-0.015	17.250	0.019	0.019	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.052	-0.013	17.409	0.007	0.007	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.026	0.003	12.896	0.024	0.024	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.007	-0.005	9.085	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.758	-0.854	10.947	0.286	0.286	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.000	-0.004	8.017	0.122	0.122	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.070	-0.027	7.443	-0.153	-0.153	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.013	0.005	6.951	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.010	0.001	9.666	0.082	0.082	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.003	0.016	12.544	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.002	-0.008	14.262	0.022	0.022	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.026	-0.029	17.924	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.023	0.029	20.612	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.768	-0.871	23.787	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.052	0.018	25.724	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.008	0.019	28.375	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.025	-0.016	29.206	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.005	0.010	29.697	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.062	-0.036	30.645	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.009	-0.004	30.165	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.811	0.881	25.189	0.031	0.031	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.810	0.867	23.433	0.017	0.017	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.021	0.023	20.284	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.007	-0.016	18.935	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.030	0.016	13.427	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.008	-0.004	14.544	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.012	0.006	10.114	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.043	0.003	12.919	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.743	0.851	12.820	-0.216	-0.216	0.000	0.000	0.000	0.000
86	A	86	TRP	0	-0.033	-0.023	11.151	0.045	0.045	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.005	0.002	9.046	-0.050	-0.050	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.037	-0.037	11.188	0.031	0.031	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.014	0.003	11.975	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.051	0.020	14.978	0.027	0.027	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.035	-0.007	18.680	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.780	-0.857	22.354	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.008	-0.023	23.847	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.049	0.035	25.053	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.021	0.016	21.205	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.040	0.008	17.142	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.019	-0.023	21.610	0.005	0.005	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.023	0.003	24.473	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.031	0.020	19.170	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	TRP	0	-0.014	-0.023	17.514	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.027	-0.008	21.467	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.050	-0.010	20.877	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.787	-0.872	15.815	0.149	0.149	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.020	0.018	18.919	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.032	-0.010	17.550	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.849	0.921	15.985	-0.149	-0.149	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.735	0.836	14.323	0.046	0.046	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.010	-0.006	16.417	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.036	0.020	14.437	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.034	-0.012	17.822	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.026	-0.018	15.144	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.880	-0.953	18.920	-0.099	-0.099	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.044	-0.017	20.413	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.007	0.000	20.291	0.001	0.001	0.000	0.000	0.000	0.000
115	A	134	GLY	0	0.033	0.017	24.458	0.005	0.005	0.000	0.000	0.000	0.000
116	A	135	ARG	1	0.880	0.926	21.331	0.004	0.004	0.000	0.000	0.000	0.000
117	A	136	ASP	-1	-0.891	-0.938	19.827	-0.079	-0.079	0.000	0.000	0.000	0.000
118	A	137	VAL	0	0.054	0.028	18.220	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	138	PHE	0	-0.025	-0.001	16.072	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	139	ALA	0	0.023	0.019	13.661	0.001	0.001	0.000	0.000	0.000	0.000
121	A	140	PRO	0	0.044	0.016	12.033	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	141	ALA	0	0.040	0.025	11.657	-0.076	-0.076	0.000	0.000	0.000	0.000
123	A	142	ALA	0	0.001	-0.004	10.178	-0.063	-0.063	0.000	0.000	0.000	0.000
124	A	143	ALA	0	0.009	0.003	7.788	0.037	0.037	0.000	0.000	0.000	0.000
125	A	144	HIS	0	-0.029	-0.028	6.794	-0.266	-0.266	0.000	0.000	0.000	0.000
126	A	145	LEU	0	0.018	0.000	6.718	-0.307	-0.307	0.000	0.000	0.000	0.000
127	A	146	ALA	0	-0.032	-0.007	4.684	-0.756	-0.572	-0.001	-0.054	-0.129	0.000
128	A	147	LEU	0	-0.019	-0.024	2.354	-3.214	-0.910	4.345	-2.878	-3.771	-0.028
129	A	148	GLY	0	-0.039	-0.007	2.944	-4.504	-2.787	0.325	-0.944	-1.099	-0.008
130	A	149	LEU	0	-0.044	-0.012	3.640	0.760	0.865	0.009	-0.016	-0.098	0.000
131	A	150	PRO	0	0.027	0.004	7.348	0.142	0.142	0.000	0.000	0.000	0.000
132	A	151	PRO	0	0.022	0.034	9.870	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	152	GLU	-1	-0.763	-0.894	11.779	-0.131	-0.131	0.000	0.000	0.000	0.000
134	A	153	GLY	0	-0.071	-0.026	13.465	0.016	0.016	0.000	0.000	0.000	0.000
135	A	154	LEU	0	-0.053	-0.022	11.601	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	155	GLY	0	0.066	0.043	15.471	0.022	0.022	0.000	0.000	0.000	0.000
137	A	156	PRO	0	-0.043	-0.007	18.283	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	157	GLU	-1	-0.798	-0.880	18.362	-0.034	-0.034	0.000	0.000	0.000	0.000
139	A	158	VAL	0	-0.063	-0.037	19.881	0.006	0.006	0.000	0.000	0.000	0.000
140	A	159	PRO	0	0.028	0.009	21.454	0.005	0.005	0.000	0.000	0.000	0.000
141	A	160	VAL	0	0.067	0.042	19.671	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	161	GLU	-1	-0.838	-0.908	22.400	0.032	0.032	0.000	0.000	0.000	0.000
143	A	162	THR	0	-0.067	-0.031	24.645	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	163	LEU	0	-0.058	-0.005	19.796	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	164	ALA	0	0.025	0.013	24.269	0.006	0.006	0.000	0.000	0.000	0.000
146	A	165	ARG	1	0.788	0.866	24.561	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	166	LEU	0	-0.010	-0.009	27.828	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	167	PRO	0	-0.033	-0.010	29.967	0.002	0.002	0.000	0.000	0.000	0.000
149	A	168	LEU	0	-0.009	-0.011	29.615	0.001	0.001	0.000	0.000	0.000	0.000
150	A	169	ALA	0	0.012	0.003	31.426	0.001	0.001	0.000	0.000	0.000	0.000
151	A	170	LEU	0	-0.021	0.003	28.002	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	171	THR	0	0.004	0.002	32.185	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	172	GLU	-1	-0.787	-0.864	34.839	0.062	0.062	0.000	0.000	0.000	0.000
154	A	173	GLY	0	0.001	0.022	37.409	0.000	0.000	0.000	0.000	0.000	0.000
155	A	174	PRO	0	-0.063	-0.036	40.448	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	175	GLU	-1	-0.761	-0.872	42.044	0.031	0.031	0.000	0.000	0.000	0.000
157	A	176	GLY	0	0.031	0.011	38.789	0.002	0.002	0.000	0.000	0.000	0.000
158	A	177	GLU	-1	-0.838	-0.897	36.172	0.034	0.034	0.000	0.000	0.000	0.000
159	A	178	VAL	0	0.009	0.001	37.157	0.004	0.004	0.000	0.000	0.000	0.000
160	A	179	LEU	0	0.029	0.008	29.748	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	180	THR	0	0.026	0.007	30.323	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	181	PHE	0	0.001	-0.001	33.205	0.000	0.000	0.000	0.000	0.000	0.000
163	A	182	ASP	-1	-0.747	-0.868	31.283	0.070	0.070	0.000	0.000	0.000	0.000
164	A	183	ARG	1	0.876	0.930	29.840	-0.081	-0.081	0.000	0.000	0.000	0.000
165	A	184	PHE	0	-0.039	-0.019	32.962	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	185	GLY	0	0.041	0.022	35.745	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	186	ASN	0	-0.051	-0.032	34.775	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	187	ALA	0	0.015	0.009	35.425	0.002	0.002	0.000	0.000	0.000	0.000
169	A	188	ILE	0	-0.006	0.007	31.000	0.001	0.001	0.000	0.000	0.000	0.000
170	A	189	THR	0	-0.056	-0.046	34.292	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	190	THR	0	0.048	0.017	32.891	0.004	0.004	0.000	0.000	0.000	0.000
172	A	191	LEU	0	-0.002	0.018	34.060	0.001	0.001	0.000	0.000	0.000	0.000
173	A	192	LEU	0	0.032	0.015	30.492	0.003	0.003	0.000	0.000	0.000	0.000
174	A	193	ARG	1	0.772	0.850	32.897	-0.063	-0.063	0.000	0.000	0.000	0.000
175	A	194	ALA	0	0.077	0.031	37.251	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	195	PRO	0	-0.020	0.001	39.212	0.001	0.001	0.000	0.000	0.000	0.000
177	A	196	VAL	0	0.021	-0.001	40.522	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	197	GLY	0	-0.057	-0.017	43.212	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	198	GLY	0	-0.006	0.002	45.905	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	199	PHE	0	-0.016	-0.034	46.895	0.000	0.000	0.000	0.000	0.000	0.000
181	A	200	VAL	0	0.039	0.031	42.148	0.001	0.001	0.000	0.000	0.000	0.000
182	A	201	GLU	-1	-0.946	-0.974	45.429	0.027	0.027	0.000	0.000	0.000	0.000
183	A	202	VAL	0	0.049	0.017	42.990	0.001	0.001	0.000	0.000	0.000	0.000
184	A	203	GLY	0	0.043	0.021	45.921	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	204	GLY	0	-0.037	-0.005	48.177	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	205	ARG	1	0.927	0.964	49.102	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	206	ARG	1	0.914	0.968	48.581	-0.028	-0.028	0.000	0.000	0.000	0.000
188	A	207	VAL	0	0.012	0.013	44.179	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	208	PRO	0	-0.027	-0.002	46.577	0.001	0.001	0.000	0.000	0.000	0.000
190	A	209	VAL	0	0.036	0.024	41.318	0.001	0.001	0.000	0.000	0.000	0.000
191	A	210	ARG	1	0.837	0.916	41.927	-0.042	-0.042	0.000	0.000	0.000	0.000
192	A	211	ARG	1	0.958	0.968	39.237	-0.054	-0.054	0.000	0.000	0.000	0.000
193	A	212	THR	0	0.013	0.003	37.703	0.003	0.003	0.000	0.000	0.000	0.000
194	A	213	PHE	0	0.037	0.017	35.491	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	214	GLY	0	0.034	0.017	40.575	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	215	GLU	-1	-0.883	-0.944	42.460	0.048	0.048	0.000	0.000	0.000	0.000
197	A	216	VAL	0	-0.042	-0.021	44.763	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	217	PRO	0	0.028	0.008	46.745	0.001	0.001	0.000	0.000	0.000	0.000
199	A	218	GLU	-1	-0.813	-0.899	46.821	0.035	0.035	0.000	0.000	0.000	0.000
200	A	219	GLY	0	0.009	0.007	46.528	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	220	ALA	0	-0.025	-0.008	47.813	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	221	PRO	0	0.002	-0.013	45.185	0.002	0.002	0.000	0.000	0.000	0.000
203	A	222	VAL	0	-0.043	-0.013	41.525	0.000	0.000	0.000	0.000	0.000	0.000
204	A	223	ALA	0	0.027	0.018	40.428	0.001	0.001	0.000	0.000	0.000	0.000
205	A	224	TYR	0	-0.056	-0.049	34.083	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	225	LEU	0	-0.002	-0.005	32.982	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	226	GLY	0	0.036	0.023	31.875	0.001	0.001	0.000	0.000	0.000	0.000
208	A	227	SER	0	-0.019	-0.015	26.962	0.000	0.000	0.000	0.000	0.000	0.000
209	A	228	ALA	0	0.003	0.006	26.209	0.008	0.008	0.000	0.000	0.000	0.000
210	A	229	GLY	0	-0.011	-0.005	27.231	0.000	0.000	0.000	0.000	0.000	0.000
211	A	230	LEU	0	-0.016	0.004	29.549	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	231	LEU	0	-0.040	-0.015	32.470	0.000	0.000	0.000	0.000	0.000	0.000
213	A	232	GLU	-1	-0.809	-0.878	31.436	0.072	0.072	0.000	0.000	0.000	0.000
214	A	233	VAL	0	-0.025	-0.026	36.222	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	234	ALA	0	0.019	0.006	38.433	0.000	0.000	0.000	0.000	0.000	0.000
216	A	235	VAL	0	0.011	0.002	40.321	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	236	ASN	0	-0.053	-0.017	42.082	0.003	0.003	0.000	0.000	0.000	0.000
218	A	237	ARG	1	0.842	0.902	41.248	-0.040	-0.040	0.000	0.000	0.000	0.000
219	A	238	GLY	0	0.032	0.019	42.047	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	239	SER	0	0.051	0.040	40.350	0.002	0.002	0.000	0.000	0.000	0.000
221	A	240	ALA	0	0.018	0.007	40.361	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	241	ARG	1	0.840	0.904	35.942	-0.040	-0.040	0.000	0.000	0.000	0.000
223	A	242	GLU	-1	-0.977	-0.981	41.333	0.029	0.029	0.000	0.000	0.000	0.000
224	A	243	ALA	0	0.007	-0.002	44.168	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	244	LEU	0	-0.056	-0.032	44.462	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	245	GLY	0	0.004	0.016	45.663	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	246	LEU	0	-0.042	-0.022	41.434	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	247	LYS	1	0.934	0.958	40.448	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	248	GLU	-1	-0.760	-0.889	35.234	0.038	0.038	0.000	0.000	0.000	0.000
230	A	249	GLY	0	-0.009	0.009	37.885	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	250	MET	0	-0.100	-0.029	39.261	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	251	PRO	0	0.017	0.003	41.248	0.002	0.002	0.000	0.000	0.000	0.000
233	A	252	VAL	0	-0.017	-0.016	40.149	0.000	0.000	0.000	0.000	0.000	0.000
234	A	253	ARG	1	0.835	0.896	42.523	-0.031	-0.031	0.000	0.000	0.000	0.000
235	A	254	LEU	0	-0.006	-0.003	40.379	0.000	0.000	0.000	0.000	0.000	0.000
236	A	255	LEU	0	-0.052	-0.028	44.564	-0.002	-0.002	0.000	0.000	0.000	0.000

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