FMO DATABASE

FMODB ID: ZV7LN

Calculation Name: 1WIW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WIW

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SIM3

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptHSide
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	284
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3794137.477831
FMO2-HF: Nuclear repulsion	3687444.888487
FMO2-HF: Total energy	-106692.589344
FMO2-MP2: Total energy	-107010.404313

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.
-7.317	-1.399	3.438	-2.997	-6.36	-0.017

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 : -0.016 / q_NPA : -0.010

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	ASP	-1	-0.765	-0.873	2.807	-8.489	-4.990	0.446	-1.852	-2.093	-0.010
4	A	4	LEU	0	0.033	0.020	4.493	0.889	1.062	-0.001	-0.014	-0.158	0.000
5	A	5	ASP	-1	-0.794	-0.859	6.678	-0.514	-0.514	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.813	0.919	7.371	1.752	1.752	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.920	-0.966	9.842	-0.321	-0.321	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.876	-0.964	11.135	-0.705	-0.705	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.078	-0.051	7.306	0.171	0.171	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.018	-0.039	10.220	0.171	0.171	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.026	-0.001	13.347	0.077	0.077	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.037	-0.017	11.791	0.048	0.048	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.759	-0.846	14.698	-0.102	-0.102	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.818	0.878	16.821	-0.046	-0.046	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.014	-0.004	19.971	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.022	0.007	20.319	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.003	-0.016	18.442	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.036	0.018	17.073	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.040	-0.028	18.994	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.802	-0.865	22.575	-0.035	-0.035	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.017	-0.001	18.219	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.802	0.897	21.594	0.138	0.138	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.837	-0.886	23.077	-0.098	-0.098	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.017	0.023	25.177	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.033	0.018	27.408	0.008	0.008	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.009	0.005	29.816	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.044	-0.019	30.242	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.026	-0.001	32.882	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.013	-0.001	34.780	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.001	-0.006	38.500	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.008	0.006	40.977	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.006	0.010	44.253	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.861	-0.898	47.203	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.015	-0.002	48.452	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.042	0.013	45.425	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.007	0.019	50.287	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.027	0.042	51.249	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.003	-0.013	50.860	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.032	-0.027	46.256	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.016	0.021	45.556	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.031	-0.024	40.784	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.065	0.047	40.050	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.050	-0.023	36.905	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.020	0.001	35.614	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.065	0.027	31.661	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.875	-0.925	28.902	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.027	0.004	31.068	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.042	-0.007	32.570	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.039	0.010	28.209	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.022	0.011	31.888	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.040	0.020	33.882	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.018	0.025	33.320	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.059	-0.030	31.302	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.053	-0.037	35.015	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.015	-0.004	38.266	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.057	-0.013	40.218	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.004	0.011	42.457	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.884	-0.951	42.153	0.014	0.014	0.000	0.000	0.000	0.000
59	A	59	TRP	0	0.010	0.012	43.780	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.014	-0.013	47.191	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.964	-0.974	50.579	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.958	-0.992	53.283	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.007	0.013	52.662	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.050	-0.048	47.636	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.016	0.017	45.674	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.017	-0.026	42.444	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.016	0.014	41.781	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.008	-0.013	37.173	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.800	-0.870	37.509	0.012	0.012	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.036	0.010	34.073	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.008	-0.011	31.781	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.081	-0.088	24.030	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.742	-0.841	29.983	0.025	0.025	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.039	-0.022	29.975	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.017	-0.014	32.852	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.826	-0.908	33.169	0.030	0.030	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.079	-0.039	36.755	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.080	0.037	38.341	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.054	-0.032	40.383	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.050	-0.025	43.138	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.007	0.064	43.309	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.019	-0.080	45.287	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.098	0.053	45.870	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.128	-0.055	49.066	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.967	-0.977	51.038	0.010	0.010	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.080	0.023	50.487	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.018	0.016	53.029	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.845	0.911	56.583	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.016	0.033	51.623	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.727	0.817	49.887	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.009	-0.013	47.279	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.009	0.011	44.640	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.823	0.888	43.046	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.017	0.002	38.392	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.050	0.011	37.293	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.003	0.013	34.619	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.798	0.882	36.689	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.035	-0.010	39.574	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.050	-0.018	42.302	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.107	-0.020	40.496	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.819	-0.902	43.694	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.029	-0.013	40.199	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	HIS	0	-0.022	-0.018	37.052	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.033	-0.020	33.333	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.018	-0.004	32.047	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.007	0.000	29.538	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.004	-0.022	26.460	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.020	0.020	22.360	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.021	-0.002	21.977	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.006	-0.004	25.856	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.009	0.010	27.389	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.050	-0.043	28.392	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.806	0.879	27.595	0.037	0.037	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.030	0.014	32.491	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.014	0.002	32.447	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.887	0.950	34.117	0.030	0.030	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.003	-0.006	35.880	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.035	0.015	38.163	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.025	-0.007	36.107	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.031	-0.013	38.974	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.029	-0.005	41.898	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.073	-0.046	42.554	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.012	0.013	45.079	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.871	0.919	39.480	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.839	-0.936	40.514	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.861	-0.911	39.894	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.005	-0.003	36.788	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.036	0.037	34.759	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.842	0.911	35.063	0.021	0.021	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.012	-0.014	34.662	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.002	-0.007	30.820	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.796	-0.884	30.374	-0.041	-0.041	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.984	-0.985	30.074	-0.043	-0.043	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.016	0.001	28.525	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.007	-0.008	25.800	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.041	-0.012	25.098	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.891	-0.933	25.581	-0.077	-0.077	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.797	-0.852	21.424	-0.072	-0.072	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.911	0.941	21.010	0.086	0.086	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.772	0.875	20.643	0.077	0.077	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.909	0.942	17.876	0.078	0.078	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.011	0.009	16.143	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.074	0.077	15.790	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.011	0.001	13.376	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.901	-0.953	13.285	-0.348	-0.348	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.062	-0.013	14.786	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.039	0.024	11.110	-0.053	-0.053	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.022	-0.015	6.012	0.134	0.134	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.985	-0.986	9.426	-0.069	-0.069	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.977	-0.990	11.434	-0.196	-0.196	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.045	-0.008	11.920	0.082	0.082	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.004	-0.016	12.316	0.012	0.012	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.005	0.016	13.629	0.047	0.047	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.774	0.872	8.704	0.709	0.709	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.011	0.011	8.767	0.107	0.107	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.004	-0.012	9.599	0.172	0.172	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.011	0.002	8.937	0.074	0.074	0.000	0.000	0.000	0.000
158	A	158	TYR	0	0.008	-0.029	2.285	-0.960	0.200	2.713	-0.881	-2.993	-0.005
159	A	159	THR	0	-0.077	-0.020	6.565	0.233	0.233	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.027	-0.030	9.326	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.015	0.011	2.788	-1.030	-0.288	0.276	-0.206	-0.812	-0.002
162	A	162	GLU	-1	-1.004	-1.007	5.358	0.201	0.201	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.795	0.893	8.737	-0.536	-0.536	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.058	-0.034	11.573	-0.025	-0.025	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.018	-0.011	13.642	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.004	0.014	16.020	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.028	0.005	16.418	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.023	-0.048	21.210	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.009	-0.009	24.421	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.029	0.016	26.615	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.048	-0.004	27.948	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	PHE	0	-0.033	-0.047	30.343	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.850	0.901	28.729	-0.047	-0.047	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.017	0.013	28.782	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.026	-0.005	24.686	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.731	-0.826	24.308	0.050	0.050	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.069	0.039	23.929	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.009	0.006	25.038	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.002	-0.006	19.645	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.036	-0.019	20.381	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.040	-0.034	20.940	0.005	0.005	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.026	-0.008	19.718	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	PHE	0	0.018	-0.011	13.259	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.005	0.028	16.967	0.010	0.010	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.734	0.827	18.933	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.003	0.006	16.295	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.013	-0.012	13.130	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.785	0.915	13.811	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.036	-0.034	13.153	0.039	0.039	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.028	-0.014	15.490	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.038	0.007	16.178	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.020	0.002	18.427	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	193	THR	0	0.030	0.022	21.486	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.024	0.010	24.304	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.016	0.015	27.045	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.049	-0.004	30.701	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.002	0.016	33.413	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.002	-0.001	28.780	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.058	0.023	29.596	0.005	0.005	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.946	-0.972	31.046	0.051	0.051	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.013	-0.021	25.148	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.001	-0.012	24.976	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.020	0.003	27.747	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.012	-0.009	30.466	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.022	0.002	28.488	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.034	-0.022	23.291	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.826	-0.907	26.859	0.085	0.085	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.080	-0.023	29.749	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.867	0.932	24.732	-0.116	-0.116	0.000	0.000	0.000	0.000
210	A	210	HIS	0	0.007	0.018	25.185	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.791	-0.901	21.698	0.126	0.126	0.000	0.000	0.000	0.000
212	A	212	GLN	0	-0.100	-0.057	20.613	0.010	0.010	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.032	0.009	20.257	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.891	-0.944	17.009	0.194	0.194	0.000	0.000	0.000	0.000
215	A	215	PRO	0	-0.014	-0.005	14.218	0.027	0.027	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.040	-0.004	14.353	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.049	0.024	13.238	0.019	0.019	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.030	-0.009	15.377	-0.023	-0.023	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.003	-0.015	16.112	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.009	-0.006	18.839	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.026	-0.024	20.061	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.019	0.002	23.403	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	PRO	0	-0.035	-0.014	26.321	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.031	0.001	29.164	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.914	-0.965	30.987	0.026	0.026	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.857	-0.924	30.906	0.038	0.038	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.020	0.015	26.721	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.001	-0.001	27.152	0.006	0.006	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.030	0.007	28.907	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.000	-0.002	26.081	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.823	0.914	22.344	-0.072	-0.072	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.982	-0.982	25.472	0.055	0.055	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.065	-0.025	27.462	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.009	-0.019	22.497	0.005	0.005	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.900	-0.940	21.247	0.111	0.111	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.052	-0.025	21.635	0.011	0.011	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.781	0.871	23.243	-0.086	-0.086	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.043	-0.032	18.617	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.810	-0.863	13.225	0.369	0.369	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.015	0.000	13.304	0.026	0.026	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.017	-0.009	15.374	-0.028	-0.028	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.012	0.000	15.464	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.851	-0.907	17.514	0.056	0.056	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.018	-0.011	18.319	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	245	PRO	0	-0.015	-0.015	20.904	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.020	0.006	23.582	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.020	-0.018	24.673	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.086	0.016	27.207	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.013	0.000	30.549	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.018	-0.022	33.722	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	ARG	1	1.037	1.023	33.326	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.027	0.008	32.293	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.011	0.009	31.581	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	GLN	0	-0.036	-0.016	28.950	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.011	-0.007	27.548	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	MET	0	0.023	0.013	26.887	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.016	0.020	25.571	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.027	-0.014	23.054	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	259	TRP	0	-0.009	-0.002	21.964	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.008	-0.023	22.006	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.885	0.922	18.047	0.028	0.028	0.000	0.000	0.000	0.000
262	A	262	MET	0	-0.013	0.009	16.219	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.017	0.015	17.503	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	TRP	0	0.007	-0.014	15.862	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.035	-0.035	12.845	-0.032	-0.032	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.013	0.005	12.795	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	267	TYR	0	-0.039	-0.060	13.727	-0.015	-0.015	0.000	0.000	0.000	0.000
268	A	268	TYR	0	-0.003	-0.040	9.762	-0.038	-0.038	0.000	0.000	0.000	0.000
269	A	269	LEU	0	0.012	0.012	8.191	-0.108	-0.108	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.023	0.015	9.318	0.032	0.032	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.008	0.004	9.420	0.075	0.075	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.024	-0.002	3.613	-0.330	-0.060	0.005	-0.043	-0.232	0.000
273	A	273	TYR	0	0.016	0.007	5.158	0.400	0.474	-0.001	-0.001	-0.072	0.000
274	A	274	GLY	0	-0.087	-0.042	7.638	0.242	0.242	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.045	-0.022	9.165	0.031	0.031	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.785	-0.871	12.587	-0.059	-0.059	0.000	0.000	0.000	0.000
277	A	277	PRO	0	0.024	0.002	14.334	0.018	0.018	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.007	0.007	16.511	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ASP	-1	-0.780	-0.837	19.986	0.033	0.033	0.000	0.000	0.000	0.000
280	A	280	HIS	0	-0.003	-0.010	20.198	0.004	0.004	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.054	0.040	23.696	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.048	-0.044	27.104	0.006	0.006	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.045	-0.023	29.516	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.953	-0.962	26.591	0.039	0.039	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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