FMO DATABASE

FMODB ID: KGVN3

Calculation Name: 3GOZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GOZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZSW6

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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4388779.688783
FMO2-HF: Nuclear repulsion	4269346.424606
FMO2-HF: Total energy	-119433.264177
FMO2-MP2: Total energy	-119786.034174

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.
-18.264	-11.069	15.825	-8.762	-14.256	-0.06

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 : 0.015 / q_NPA : 0.017

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	TYR	0	0.003	-0.013	2.732	-4.790	-0.674	1.310	-2.222	-3.204	-0.003
4	A	4	LYS	1	0.860	0.915	4.039	1.582	1.751	0.003	-0.036	-0.135	0.000
5	A	5	LEU	0	0.019	0.024	7.471	-0.003	-0.003	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.017	-0.008	9.650	0.045	0.045	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.018	-0.005	13.060	0.022	0.022	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.021	0.009	15.542	0.048	0.048	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.016	-0.032	19.171	0.001	0.001	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.005	0.007	22.043	0.017	0.017	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.072	-0.053	17.219	0.026	0.026	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.024	0.002	19.700	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.001	-0.017	16.691	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.003	-0.010	15.707	-0.067	-0.067	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.879	-0.919	16.132	-0.285	-0.285	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.796	-0.856	13.235	-0.502	-0.502	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.016	-0.018	11.501	-0.128	-0.128	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.089	-0.047	11.245	-0.044	-0.044	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.041	-0.022	9.694	0.013	0.013	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.035	-0.006	6.039	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.005	-0.001	3.875	-0.319	0.202	0.037	-0.104	-0.454	0.001
22	A	22	HIS	0	0.027	0.004	5.613	-0.915	-0.915	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.011	0.002	3.983	1.043	1.364	0.000	-0.096	-0.225	0.000
24	A	24	VAL	0	-0.038	-0.009	2.138	-11.802	-8.669	7.176	-4.483	-5.826	-0.035
25	A	25	THR	0	-0.001	0.018	2.028	-3.080	-4.573	7.295	-1.742	-4.059	-0.023
26	A	26	SER	0	-0.039	-0.022	3.568	2.346	2.774	0.004	-0.079	-0.353	0.000
27	A	27	LEU	0	0.055	0.034	5.611	-0.764	-0.764	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.814	-0.872	7.848	-0.797	-0.797	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.056	0.021	9.730	0.050	0.050	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.041	-0.045	12.703	0.182	0.182	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.063	-0.034	14.902	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.002	0.025	13.245	0.099	0.099	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.014	-0.006	17.567	0.043	0.043	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.047	0.024	17.087	0.033	0.033	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.033	-0.014	20.526	0.022	0.022	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.061	-0.039	23.553	0.022	0.022	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.002	0.020	18.880	0.018	0.018	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.007	-0.037	23.091	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.023	-0.031	22.753	-0.039	-0.039	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.005	0.007	23.350	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.813	-0.881	21.126	-0.321	-0.321	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.016	0.008	17.095	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.001	0.000	18.693	-0.054	-0.054	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.019	-0.016	20.005	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.003	0.016	15.733	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.005	-0.001	15.267	-0.088	-0.088	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.020	0.001	15.613	-0.064	-0.064	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.083	-0.045	15.744	0.075	0.075	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.021	-0.023	10.378	-0.073	-0.073	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.019	-0.007	8.062	0.072	0.072	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.035	0.008	9.601	-0.269	-0.269	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.038	-0.028	5.475	0.426	0.426	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.048	-0.008	6.431	-0.520	-0.520	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.040	0.016	6.377	0.500	0.500	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.033	-0.008	7.428	0.564	0.564	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.054	0.029	8.595	-0.428	-0.428	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.033	-0.002	11.257	0.367	0.367	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.074	0.030	13.209	-0.039	-0.039	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.048	-0.037	15.991	0.099	0.099	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.004	-0.002	17.690	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.025	-0.031	16.685	0.045	0.045	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.008	-0.004	20.978	0.017	0.017	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.036	0.007	20.270	0.026	0.026	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.010	0.010	24.669	0.013	0.013	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.035	-0.025	27.955	0.019	0.019	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.795	0.918	24.114	0.346	0.346	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.028	-0.033	28.165	0.013	0.013	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.027	-0.038	29.262	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.819	-0.884	29.971	-0.222	-0.222	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.794	-0.863	26.886	-0.287	-0.287	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.013	-0.003	24.025	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.001	-0.002	24.831	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.019	-0.013	25.393	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.008	-0.006	20.287	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.026	-0.018	20.310	-0.054	-0.054	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.026	0.009	20.570	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.043	-0.009	20.859	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.040	-0.011	15.054	-0.060	-0.060	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.000	0.005	13.750	0.047	0.047	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.038	0.011	14.996	-0.049	-0.049	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.043	-0.018	10.585	0.219	0.219	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.041	-0.008	11.118	-0.133	-0.133	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.062	0.015	11.115	0.175	0.175	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.084	-0.029	10.709	0.186	0.186	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.061	0.027	12.314	-0.159	-0.159	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.016	0.022	14.453	0.180	0.180	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.095	0.038	16.032	-0.048	-0.048	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.047	-0.016	18.388	0.055	0.055	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.028	0.011	20.833	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.051	-0.040	20.218	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.029	0.029	24.298	0.008	0.008	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.006	-0.011	24.545	0.015	0.015	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.034	-0.030	28.184	0.013	0.013	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.022	-0.021	31.511	0.019	0.019	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.837	0.955	28.966	0.267	0.267	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.000	-0.040	33.197	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.009	-0.035	34.269	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.833	-0.913	34.258	-0.161	-0.161	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.809	-0.835	32.564	-0.209	-0.209	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.022	0.012	28.371	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.006	0.003	29.501	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.810	0.886	30.071	0.197	0.197	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.033	-0.038	25.629	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.027	-0.033	24.861	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.037	0.021	25.382	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.068	-0.016	25.405	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.037	-0.011	19.852	-0.037	-0.037	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.031	0.018	19.028	0.033	0.033	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.002	-0.015	20.038	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.033	-0.018	15.910	0.036	0.036	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.055	-0.009	15.267	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.015	0.011	15.771	0.063	0.063	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.029	-0.010	14.577	0.059	0.059	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.037	0.021	16.037	-0.079	-0.079	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.839	-0.913	17.144	-0.392	-0.392	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.067	0.026	18.866	-0.033	-0.033	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.030	0.008	21.374	0.033	0.033	0.000	0.000	0.000	0.000
118	A	118	TRP	0	-0.058	-0.029	22.339	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.004	-0.008	23.172	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.791	-0.895	27.069	-0.219	-0.219	0.000	0.000	0.000	0.000
121	A	121	PHE	0	0.006	0.016	25.967	0.013	0.013	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.028	0.000	31.098	0.008	0.008	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.048	-0.052	33.695	0.011	0.011	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.827	0.957	32.801	0.187	0.187	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.029	-0.002	35.657	0.005	0.005	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.031	-0.050	36.578	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.018	-0.007	37.110	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.772	-0.866	35.452	-0.155	-0.155	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.020	-0.009	30.204	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.841	0.911	32.805	0.113	0.113	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.000	0.038	34.561	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.020	0.011	30.497	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.008	-0.022	27.857	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.075	-0.047	29.607	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.040	-0.029	30.435	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.009	0.011	24.017	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.008	0.016	22.682	0.022	0.022	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.014	-0.018	24.367	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.013	-0.009	20.713	0.024	0.024	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.033	-0.012	20.275	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.004	0.013	19.212	0.034	0.034	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.068	-0.039	18.288	0.022	0.022	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.059	0.029	19.777	-0.041	-0.041	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.015	-0.016	18.249	0.066	0.066	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.056	0.020	21.435	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.787	0.891	17.853	0.440	0.440	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.047	0.022	24.113	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.058	-0.035	25.704	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.833	-0.914	28.757	-0.127	-0.127	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.030	0.010	29.398	0.011	0.011	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.006	0.004	32.909	0.008	0.008	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.012	0.005	35.041	0.011	0.011	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.774	0.890	35.847	0.139	0.139	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.049	0.024	38.629	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.029	-0.021	39.900	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.893	-0.930	40.089	-0.079	-0.079	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.787	-0.868	38.106	-0.120	-0.120	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.015	-0.011	34.455	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.004	-0.003	35.827	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	GLN	0	0.028	0.014	37.324	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.003	0.005	32.279	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.006	0.004	31.502	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.043	-0.017	33.200	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.032	-0.018	33.357	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.029	-0.002	27.570	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.017	0.021	26.607	0.012	0.012	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.017	0.007	28.298	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.010	-0.008	24.517	0.024	0.024	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.049	-0.016	23.592	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.014	0.004	22.541	0.015	0.015	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.018	-0.007	19.940	0.021	0.021	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.055	0.035	22.173	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.041	-0.047	20.130	0.022	0.022	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.074	0.027	23.386	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.931	0.995	21.032	0.175	0.175	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.007	-0.002	24.899	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.045	-0.034	26.854	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.002	-0.010	29.629	0.009	0.009	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.062	0.031	30.730	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.029	-0.003	33.925	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.040	-0.033	35.974	0.007	0.007	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.800	0.925	37.732	0.093	0.093	0.000	0.000	0.000	0.000
183	A	183	ASN	0	0.016	-0.016	39.869	0.007	0.007	0.000	0.000	0.000	0.000
184	A	184	CYS	0	-0.012	0.004	41.555	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.053	0.025	41.912	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.870	-0.934	41.078	-0.074	-0.074	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.014	0.004	34.874	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.036	0.021	37.716	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.955	0.978	39.464	0.059	0.059	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.013	0.005	32.229	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.016	-0.005	33.176	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.003	0.001	35.481	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.051	-0.030	37.154	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.014	-0.002	30.492	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.035	0.017	31.293	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.013	-0.011	31.791	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.022	-0.007	28.638	0.008	0.008	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.056	-0.018	26.731	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.054	0.021	25.539	0.007	0.007	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.051	-0.025	23.079	0.019	0.019	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.022	0.018	25.070	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.806	-0.858	21.676	-0.131	-0.131	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.062	0.024	24.813	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.049	-0.047	23.416	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.021	-0.030	24.994	-0.017	-0.017	0.000	0.000	0.000	0.000
206	A	206	ASN	0	-0.025	-0.013	26.956	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.021	0.010	30.154	0.004	0.004	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.033	0.005	31.371	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.016	-0.005	33.660	0.005	0.005	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.043	-0.018	35.188	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.770	0.910	37.833	0.058	0.058	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.004	-0.018	39.614	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.020	-0.036	37.415	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.001	0.011	41.278	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.790	-0.894	41.350	-0.045	-0.045	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.015	-0.001	35.759	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.021	0.018	38.410	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	TYR	0	0.016	0.010	40.504	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.011	0.001	36.275	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.003	-0.019	33.208	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.039	-0.026	36.816	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.064	-0.030	39.096	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.036	-0.010	32.507	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	PRO	0	-0.018	-0.009	34.441	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.021	-0.018	34.500	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	HIS	0	-0.024	-0.007	31.525	0.012	0.012	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.020	0.012	28.321	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.022	0.022	27.385	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.032	-0.015	23.262	0.017	0.017	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.057	0.027	26.448	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.023	-0.029	21.775	0.034	0.034	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.044	0.016	24.903	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	233	CYS	0	-0.026	0.011	23.493	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.012	-0.035	22.665	-0.018	-0.018	0.000	0.000	0.000	0.000
235	A	235	ASN	0	0.010	-0.004	26.664	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	236	CYS	0	-0.043	-0.022	30.094	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.044	0.023	32.037	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	HIS	0	0.087	0.058	34.437	0.007	0.007	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.007	0.010	37.372	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	PRO	0	0.047	0.038	35.689	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	SER	0	0.014	0.004	38.593	0.005	0.005	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.054	0.017	41.698	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.841	-0.897	43.300	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	ASN	0	0.002	-0.014	40.974	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.011	-0.016	37.270	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.809	0.887	40.403	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.031	-0.006	42.843	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.005	0.011	36.395	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.913	0.967	39.257	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.861	-0.938	39.712	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.095	-0.048	38.021	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.032	0.014	32.366	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.861	0.923	34.470	0.017	0.017	0.000	0.000	0.000	0.000
254	A	254	HIS	0	0.027	0.029	34.139	0.008	0.008	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.039	-0.004	29.510	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.026	0.012	28.289	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.050	-0.038	23.032	0.019	0.019	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.034	0.017	25.954	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	259	TYR	0	-0.048	-0.018	18.356	0.007	0.007	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.039	0.001	24.257	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.791	-0.891	24.807	-0.019	-0.019	0.000	0.000	0.000	0.000
262	A	262	TYR	0	0.036	-0.004	24.081	0.009	0.009	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.843	-0.921	26.040	0.035	0.035	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.007	0.008	28.317	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	VAL	0	0.038	-0.004	28.442	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.798	0.900	26.415	-0.061	-0.061	0.000	0.000	0.000	0.000
267	A	267	ASN	0	-0.059	-0.022	30.939	0.007	0.007	0.000	0.000	0.000	0.000
268	A	268	MET	0	-0.072	-0.001	34.255	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	SER	0	0.033	-0.018	36.157	0.005	0.005	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.924	0.939	37.900	-0.064	-0.064	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.824	-0.887	39.112	0.037	0.037	0.000	0.000	0.000	0.000
272	A	272	GLN	0	0.006	0.000	37.911	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	CYS	0	-0.016	-0.007	34.829	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.872	0.934	36.150	-0.039	-0.039	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.002	0.005	38.578	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.018	-0.002	32.316	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.060	0.023	34.628	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.063	-0.023	35.646	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.034	0.026	35.531	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	280	PHE	0	-0.018	-0.014	31.705	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	281	PRO	0	0.002	-0.016	34.609	0.006	0.006	0.000	0.000	0.000	0.000
282	A	282	ASN	0	-0.042	-0.014	35.128	0.007	0.007	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.050	0.002	28.682	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	GLN	0	-0.013	-0.004	27.908	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.812	0.892	19.365	-0.102	-0.102	0.000	0.000	0.000	0.000
286	A	286	ILE	0	0.038	0.028	25.592	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	287	ILE	0	-0.067	-0.021	20.214	0.025	0.025	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.001	0.008	23.043	-0.017	-0.017	0.000	0.000	0.000	0.000
289	A	289	VAL	0	0.001	0.004	19.193	0.025	0.025	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.799	-0.907	18.301	0.043	0.043	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.901	0.945	20.939	-0.020	-0.020	0.000	0.000	0.000	0.000
292	A	292	ASN	0	-0.058	-0.042	17.290	-0.044	-0.044	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.003	0.016	17.572	-0.040	-0.040	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.881	0.938	13.654	-0.329	-0.329	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.766	-0.881	16.004	0.102	0.102	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.050	-0.029	16.833	0.061	0.061	0.000	0.000	0.000	0.000
297	A	297	HIS	0	0.027	0.012	17.392	-0.022	-0.022	0.000	0.000	0.000	0.000
298	A	298	PRO	0	0.050	0.010	19.448	0.004	0.004	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.011	-0.006	21.771	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	300	HIS	0	-0.011	-0.006	16.448	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.014	0.004	22.196	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	302	ILE	0	0.082	0.046	24.713	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	303	PRO	0	0.023	0.006	27.535	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	304	ILE	0	0.031	0.031	23.359	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	305	SER	0	0.024	0.007	26.689	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	306	ASN	0	-0.044	-0.012	27.777	-0.016	-0.016	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.043	0.020	28.919	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	308	ILE	0	0.030	0.014	24.675	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.788	0.892	29.211	-0.090	-0.090	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.743	-0.841	32.182	0.059	0.059	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.030	-0.020	29.981	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.036	-0.038	30.746	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	313	GLY	0	-0.073	-0.035	33.092	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.937	0.984	30.091	-0.082	-0.082	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.001	-0.002	35.890	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.839	-0.908	36.891	0.087	0.087	0.000	0.000	0.000	0.000
317	A	317	VAL	0	0.034	0.001	38.797	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	318	PRO	0	-0.012	-0.012	40.265	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.076	-0.047	39.975	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.064	-0.012	41.993	-0.004	-0.004	0.000	0.000	0.000	0.000

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