FMO DATABASE

FMODB ID: G5Z11

Calculation Name: 3W7B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3W7B

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SIP8

Base Structure: X-ray

Registration Date: 2023-09-23

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	285
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4038821.092864
FMO2-HF: Nuclear repulsion	3924771.369645
FMO2-HF: Total energy	-114049.723219
FMO2-MP2: Total energy	-114385.755717

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.
0.869	3.538	0.02	-1.246	-1.443	0.003

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 : -0.007 / q_NPA : -0.011

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	GLU	-1	-0.804	-0.898	3.539	-2.656	-0.278	0.010	-1.177	-1.210	0.003
4	A	4	ALA	0	0.020	0.016	6.018	0.282	0.282	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.798	0.869	8.644	1.436	1.436	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.001	0.009	11.901	0.059	0.059	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.033	-0.008	14.940	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.033	-0.010	18.251	0.035	0.035	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.022	-0.010	21.437	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	10	CYS	0	-0.031	-0.010	25.125	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.051	0.026	28.138	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.826	-0.884	29.600	-0.073	-0.073	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.864	0.920	30.032	0.034	0.034	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.035	0.013	29.386	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.020	0.007	27.543	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.005	0.022	23.418	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.051	0.018	20.650	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.001	0.023	20.926	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.002	0.006	21.862	0.024	0.024	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.012	0.005	17.379	0.022	0.022	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.024	-0.032	16.776	0.027	0.027	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.026	0.013	17.024	0.048	0.048	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.004	-0.001	16.325	0.046	0.046	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.002	0.002	12.453	0.043	0.043	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.004	0.003	13.946	0.087	0.087	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.027	-0.014	15.545	0.076	0.076	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.091	-0.049	14.007	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.027	-0.007	12.678	0.106	0.106	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.048	-0.017	9.409	0.256	0.256	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.027	-0.011	7.624	-0.067	-0.067	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.004	-0.014	8.216	-0.161	-0.161	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.062	-0.036	6.413	0.124	0.124	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.800	-0.879	9.839	-0.625	-0.625	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.003	0.005	12.762	0.030	0.030	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.072	-0.043	16.117	0.055	0.055	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.023	-0.011	19.223	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	HIS	0	-0.040	-0.016	22.333	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.027	-0.008	25.999	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.129	-0.085	29.332	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.837	-0.893	32.460	-0.080	-0.080	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.054	-0.038	33.194	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.938	-0.965	34.118	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.016	0.004	35.298	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.034	0.026	34.261	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.066	-0.049	30.174	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.051	0.020	22.803	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.010	-0.010	24.212	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.006	-0.009	18.562	0.018	0.018	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.774	0.882	11.865	0.838	0.838	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.001	-0.015	12.922	0.031	0.031	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.003	0.016	9.403	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.004	-0.018	8.383	0.165	0.165	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.023	0.000	3.599	-0.525	-0.234	0.010	-0.069	-0.233	0.000
54	A	54	ALA	0	0.064	0.015	4.918	0.075	0.075	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.008	-0.008	5.480	1.126	1.126	0.000	0.000	0.000	0.000
56	A	56	HIS	0	0.002	-0.004	6.555	-0.537	-0.537	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.003	0.008	5.269	-0.365	-0.365	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.830	-0.901	8.591	0.081	0.081	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.009	-0.017	10.758	-0.075	-0.075	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.016	0.016	11.897	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.801	0.911	12.624	0.413	0.413	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.044	0.020	14.143	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.064	-0.018	16.941	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.033	0.018	13.128	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.799	-0.912	16.113	-0.211	-0.211	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.888	0.935	18.280	-0.075	-0.075	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.070	0.038	19.055	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.015	0.005	18.172	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.045	0.026	20.282	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.931	-0.946	23.401	0.055	0.055	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.024	-0.007	22.553	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.007	-0.008	21.105	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.053	0.012	22.815	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.022	-0.035	24.564	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.790	0.900	27.173	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.008	-0.017	25.910	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.018	0.001	28.345	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.035	0.003	22.729	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.001	0.019	25.827	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	TRP	0	-0.047	-0.042	17.713	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.815	0.894	16.608	0.520	0.520	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.021	0.009	12.131	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.019	-0.008	13.808	0.023	0.023	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.019	-0.044	8.963	0.027	0.027	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.016	0.006	7.397	0.165	0.165	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.078	-0.062	8.147	0.267	0.267	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.784	-0.886	9.688	-0.404	-0.404	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.850	0.922	12.166	1.038	1.038	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.826	0.904	14.991	0.887	0.887	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.838	0.911	18.254	0.357	0.357	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.021	-0.051	21.394	0.025	0.025	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.032	0.021	23.722	0.011	0.011	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.051	-0.016	26.170	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.036	0.022	29.401	0.014	0.014	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.019	-0.014	33.096	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.033	-0.004	35.357	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.816	0.904	38.793	0.123	0.123	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.046	-0.026	37.291	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.106	0.054	35.285	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.089	-0.050	33.479	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.023	0.007	30.857	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.050	0.033	29.389	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.030	0.005	28.886	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.807	-0.862	26.430	-0.301	-0.301	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.013	0.005	24.480	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.008	0.007	23.989	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	107	TRP	0	0.012	0.009	24.455	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.787	0.851	21.449	0.353	0.353	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.005	0.007	18.857	-0.060	-0.060	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.924	0.964	19.553	0.331	0.331	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.072	-0.030	19.937	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.007	0.012	16.054	-0.035	-0.035	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.906	-0.939	15.362	-0.560	-0.560	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.013	-0.017	17.500	0.013	0.013	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.004	0.004	13.102	0.024	0.024	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.016	0.038	15.081	0.011	0.011	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.784	-0.874	17.408	-0.463	-0.463	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.030	-0.011	19.360	0.044	0.044	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.773	0.851	22.455	0.329	0.329	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.012	-0.012	25.052	0.022	0.022	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.012	-0.003	28.408	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.009	0.007	30.896	0.015	0.015	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.037	0.016	34.175	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.035	0.039	37.348	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.016	-0.019	40.152	0.010	0.010	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.024	0.019	39.859	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.839	-0.916	39.811	-0.134	-0.134	0.000	0.000	0.000	0.000
128	A	128	HIS	0	0.002	-0.005	34.910	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.816	0.909	35.064	0.144	0.144	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.912	-0.948	34.875	-0.149	-0.149	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.796	-0.873	31.966	-0.216	-0.216	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.041	-0.034	30.014	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.798	-0.896	29.959	-0.179	-0.179	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.811	0.888	29.974	0.210	0.210	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.088	-0.054	25.816	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.024	0.006	26.116	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.033	-0.014	24.756	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.038	0.014	28.068	0.018	0.018	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.011	-0.012	31.018	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	140	HIS	0	0.052	0.014	32.830	0.023	0.023	0.000	0.000	0.000	0.000
141	A	141	HIS	0	-0.004	-0.007	36.007	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.004	-0.011	38.170	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.026	-0.018	40.984	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.027	0.015	41.753	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.839	-0.900	44.556	-0.088	-0.088	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.835	0.896	48.302	0.088	0.088	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.002	0.016	50.670	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.820	0.862	48.744	0.087	0.087	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.792	0.903	42.928	0.113	0.113	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.845	-0.944	44.394	-0.099	-0.099	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.799	-0.851	43.861	-0.093	-0.093	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.029	-0.013	42.181	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.735	-0.849	39.762	-0.133	-0.133	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.915	-0.939	38.967	-0.108	-0.108	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.912	0.954	37.348	0.132	0.132	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.046	-0.036	35.110	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.010	0.009	34.543	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.046	0.026	34.018	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.072	-0.035	32.735	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.027	-0.016	29.571	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.840	-0.902	29.175	-0.165	-0.165	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.033	-0.010	30.014	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.822	-0.887	26.424	-0.264	-0.264	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.010	0.015	25.592	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.076	-0.047	24.490	-0.030	-0.030	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.834	-0.911	20.012	-0.458	-0.458	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.084	-0.041	22.358	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.028	0.016	25.159	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.009	-0.005	25.460	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.032	0.018	28.773	0.010	0.010	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.018	0.007	30.264	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.783	0.854	32.062	0.174	0.174	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.043	0.032	35.292	0.009	0.009	0.000	0.000	0.000	0.000
174	A	174	MET	0	-0.068	-0.038	36.997	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.049	-0.033	40.087	0.013	0.013	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.026	0.018	40.157	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.028	0.017	35.912	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.044	-0.056	40.125	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.056	0.011	39.672	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.070	0.044	38.829	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.035	-0.018	33.697	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.040	-0.028	34.263	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.890	-0.938	33.988	-0.122	-0.122	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.813	0.895	33.345	0.133	0.133	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.065	-0.033	28.757	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.095	0.059	30.091	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.033	-0.022	27.653	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.911	0.960	25.016	0.222	0.222	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.035	0.033	27.522	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.002	0.016	24.826	0.008	0.008	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.032	-0.028	29.139	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.032	-0.006	31.484	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	HIS	1	0.803	0.887	33.324	0.169	0.169	0.000	0.000	0.000	0.000
194	A	194	HIS	0	0.045	0.024	36.401	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.031	-0.009	37.709	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.027	-0.021	40.198	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.040	0.035	41.438	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.006	-0.022	45.126	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.038	0.032	44.440	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.020	-0.017	45.821	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.070	0.046	46.794	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.031	0.006	48.619	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.020	0.016	49.501	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.794	-0.890	48.048	-0.101	-0.101	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.055	0.035	45.268	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	TYR	0	0.001	-0.010	39.200	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.826	0.912	46.170	0.084	0.084	0.000	0.000	0.000	0.000
208	A	208	GLN	0	-0.045	-0.034	49.443	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.020	0.013	46.446	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	TYR	0	-0.012	-0.019	48.427	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.845	-0.905	50.289	-0.075	-0.075	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.891	0.952	50.792	0.080	0.080	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.025	0.027	51.358	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.022	-0.008	45.623	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.859	0.906	45.816	0.090	0.090	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.000	-0.007	39.756	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.022	0.001	39.114	0.006	0.006	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.072	0.025	37.347	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.023	-0.008	33.887	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.010	-0.013	33.391	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.053	0.035	29.061	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	HIS	0	-0.024	-0.010	30.689	0.005	0.005	0.000	0.000	0.000	0.000
223	A	223	TYR	0	0.053	-0.001	24.283	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.081	-0.036	31.020	0.014	0.014	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.035	0.003	33.441	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.879	-0.951	35.896	-0.141	-0.141	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.951	-0.971	38.331	-0.102	-0.102	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.073	-0.028	40.480	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.872	-0.938	40.374	-0.117	-0.117	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.050	-0.019	36.372	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.066	0.055	34.770	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	PRO	0	0.020	0.010	30.377	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.032	-0.019	30.953	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.027	0.012	25.518	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.778	-0.884	27.254	-0.274	-0.274	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.102	-0.067	29.188	0.016	0.016	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.765	-0.846	30.592	-0.218	-0.218	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.047	-0.051	33.148	0.011	0.011	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.029	0.026	35.264	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.920	0.969	37.554	0.120	0.120	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.019	0.000	40.792	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	SER	0	-0.043	-0.042	43.826	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	HIS	0	0.052	0.011	47.370	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.941	0.974	46.913	0.091	0.091	0.000	0.000	0.000	0.000
245	A	245	HIS	0	0.018	0.037	43.590	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.042	-0.006	47.519	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.064	0.010	47.191	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.931	0.970	45.877	0.096	0.096	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.822	-0.888	43.719	-0.108	-0.108	0.000	0.000	0.000	0.000
250	A	250	MET	0	0.012	0.014	42.382	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.869	0.912	41.702	0.101	0.101	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.855	0.963	38.828	0.128	0.128	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.074	0.027	37.915	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.016	0.015	36.860	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.897	0.947	36.263	0.140	0.140	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.924	-0.979	33.630	-0.179	-0.179	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.016	0.029	32.163	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.778	-0.879	31.653	-0.185	-0.185	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.870	0.919	30.005	0.216	0.216	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.018	-0.006	27.220	-0.025	-0.025	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.004	-0.005	26.826	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.018	0.009	27.459	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.007	0.001	23.991	-0.021	-0.021	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.759	0.861	22.788	0.243	0.243	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.032	0.016	22.501	-0.030	-0.030	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.021	0.002	21.705	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.877	0.922	15.210	0.695	0.695	0.000	0.000	0.000	0.000
268	A	268	TRP	0	0.006	-0.004	18.146	-0.060	-0.060	0.000	0.000	0.000	0.000
269	A	269	HIS	0	0.079	0.066	19.206	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.025	-0.014	16.751	-0.019	-0.019	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.812	-0.890	13.481	-0.976	-0.976	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.752	-0.834	14.519	-0.823	-0.823	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.795	0.870	13.392	0.719	0.719	0.000	0.000	0.000	0.000
274	A	274	ILE	0	-0.023	0.004	18.393	0.047	0.047	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.020	0.005	20.299	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.006	-0.022	23.785	0.009	0.009	0.000	0.000	0.000	0.000
277	A	277	HIS	0	0.003	-0.007	27.432	0.011	0.011	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.803	-0.856	30.451	-0.121	-0.121	0.000	0.000	0.000	0.000
279	A	279	ASN	0	0.003	-0.008	33.996	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.796	0.863	30.940	0.127	0.127	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.022	-0.040	26.670	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	282	VAL	0	-0.012	0.009	23.873	0.015	0.015	0.000	0.000	0.000	0.000
283	A	283	VAL	0	0.001	-0.005	21.917	-0.023	-0.023	0.000	0.000	0.000	0.000
284	A	284	PHE	0	0.023	0.037	18.734	0.013	0.013	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.021	0.029	17.357	-0.074	-0.074	0.000	0.000	0.000	0.000

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