FMO DATABASE

FMODB ID: 17Z9Z

Calculation Name: 1VM7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VM7

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X055

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	OptH
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	299
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4220217.490547
FMO2-HF: Nuclear repulsion	4107198.532171
FMO2-HF: Total energy	-113018.958376
FMO2-MP2: Total energy	-113354.241122

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.
-7.247	-4.188	0.085	-1.358	-1.787	0

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 : -0.039 / q_NPA : -0.033

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	LEU	0	-0.018	0.002	3.265	-1.517	0.783	0.040	-1.149	-1.192	-0.002
4	A	4	VAL	0	-0.009	-0.006	4.349	0.503	0.669	-0.001	-0.014	-0.151	0.000
5	A	5	ILE	0	0.027	0.022	6.520	-0.034	-0.034	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.022	0.051	9.937	0.072	0.072	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.065	-0.014	12.781	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.008	-0.001	16.197	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.008	-0.004	19.186	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.032	-0.048	22.216	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.029	0.003	23.321	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.075	-0.036	25.292	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.017	0.006	28.184	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.827	-0.936	30.683	0.021	0.021	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.014	-0.021	32.855	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.015	-0.005	35.433	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.018	-0.023	38.084	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.939	0.980	39.680	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.014	0.002	43.620	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.821	-0.883	47.289	0.017	0.017	0.000	0.000	0.000	0.000
21	A	21	HIS	1	0.725	0.816	50.346	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.004	0.018	44.933	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.053	-0.046	48.779	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.873	0.927	51.111	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.051	0.006	53.437	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.005	0.005	54.740	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.800	-0.848	54.296	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.000	0.003	52.753	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.010	-0.037	50.333	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.902	0.957	48.667	-0.032	-0.032	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.036	0.023	44.716	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.060	-0.046	45.841	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.920	-0.960	41.205	0.050	0.050	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.018	-0.011	38.391	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.078	-0.027	35.831	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.025	0.014	32.050	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.009	-0.001	29.882	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.016	0.018	25.203	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.026	0.018	26.777	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.003	0.010	25.854	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.931	0.952	24.490	0.036	0.036	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.031	0.026	21.135	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.045	0.018	19.833	0.008	0.008	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.021	-0.012	20.170	0.035	0.035	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.049	-0.013	18.410	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.044	0.019	15.684	0.014	0.014	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.015	-0.015	15.415	0.052	0.052	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.057	-0.038	16.928	0.043	0.043	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.009	0.006	11.492	0.040	0.040	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.029	0.009	11.929	0.097	0.097	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.844	0.909	12.677	-0.112	-0.112	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.027	-0.022	14.603	0.038	0.038	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.041	0.013	10.753	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.984	-0.984	9.507	1.180	1.180	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.864	0.936	3.961	-4.550	-3.957	0.046	-0.195	-0.444	0.002
56	A	56	GLY	0	0.019	0.036	7.530	-0.168	-0.168	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.050	-0.037	10.288	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.966	1.014	7.445	0.180	0.180	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.004	-0.006	12.404	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.001	0.013	16.047	0.014	0.014	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.017	0.013	18.560	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.023	0.013	21.862	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.020	-0.009	23.530	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.070	0.029	26.910	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.048	-0.045	28.636	0.009	0.009	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.740	-0.827	30.933	0.043	0.043	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.781	-0.879	30.696	0.058	0.058	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.018	-0.028	30.395	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.027	-0.014	27.247	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.821	-0.902	25.962	0.087	0.087	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.001	-0.002	25.928	0.010	0.010	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.052	-0.031	23.827	0.011	0.011	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.007	0.012	21.432	0.011	0.011	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.901	-0.935	20.875	0.155	0.155	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.082	-0.051	21.096	0.031	0.031	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.030	-0.048	17.915	0.023	0.023	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.893	-0.947	16.534	0.210	0.210	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.869	0.933	16.240	-0.205	-0.205	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.040	-0.009	15.348	0.043	0.043	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.030	0.015	11.971	0.056	0.056	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.058	-0.022	11.755	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.037	-0.020	12.139	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.055	0.015	14.830	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.003	0.007	16.925	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.005	0.005	20.334	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.821	0.895	23.419	-0.068	-0.068	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.000	0.001	26.625	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.041	-0.033	29.973	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.023	0.008	32.853	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.007	-0.004	32.774	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.008	-0.043	28.412	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.000	0.019	29.991	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.845	0.923	31.126	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.033	0.031	33.566	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.040	-0.022	35.319	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.016	0.006	34.609	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.750	-0.845	39.212	0.015	0.015	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.007	-0.012	39.853	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.818	-0.886	43.078	0.014	0.014	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.965	0.968	45.501	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.149	-0.086	47.326	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.022	0.017	43.084	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.006	0.017	42.115	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.028	-0.030	38.261	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.834	0.909	41.788	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.026	0.004	36.088	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.011	0.011	39.811	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.038	0.014	34.021	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.031	-0.010	35.457	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.046	0.007	32.664	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.020	0.016	31.711	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.031	0.010	28.844	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.025	0.010	26.921	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.027	-0.012	28.610	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.941	-0.995	29.594	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.007	0.013	22.620	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.962	1.000	26.785	0.029	0.029	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.931	0.957	25.490	0.077	0.077	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.895	-0.953	25.214	-0.069	-0.069	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.058	-0.022	24.562	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.021	0.002	19.619	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.844	-0.903	17.969	-0.082	-0.082	0.000	0.000	0.000	0.000
123	A	123	TRP	0	0.048	-0.005	17.538	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.024	-0.006	15.633	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.004	-0.003	13.109	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.053	-0.027	12.790	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.071	-0.049	13.344	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.961	-0.975	9.255	-0.331	-0.331	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.153	-0.133	8.470	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.790	-0.889	7.156	-1.257	-1.257	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.057	-0.029	10.081	0.012	0.012	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.012	0.002	12.369	0.082	0.082	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.041	-0.027	14.770	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.003	0.005	17.496	0.025	0.025	0.000	0.000	0.000	0.000
135	A	135	GLN	0	0.038	-0.006	20.175	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.060	-0.045	24.293	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.834	-0.869	26.650	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.011	0.002	23.681	0.011	0.011	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.033	-0.004	27.884	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.113	0.045	28.169	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.889	-0.961	28.211	-0.080	-0.080	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.040	-0.037	23.871	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.004	0.006	23.758	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.014	-0.009	23.958	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.835	-0.917	24.696	-0.150	-0.150	0.000	0.000	0.000	0.000
146	A	146	CYS	0	-0.047	-0.036	20.118	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.021	0.004	20.528	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.849	0.944	21.659	0.126	0.126	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.791	0.893	21.273	0.137	0.137	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.069	-0.010	12.606	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.027	-0.005	14.974	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.055	0.013	12.833	-0.056	-0.056	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.053	-0.018	11.286	0.060	0.060	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.019	0.020	14.600	0.035	0.035	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.023	-0.021	15.758	0.007	0.007	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.008	-0.007	19.481	0.023	0.023	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.797	-0.920	22.889	-0.082	-0.082	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.048	0.003	24.696	0.010	0.010	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.015	0.020	27.454	0.010	0.010	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.032	-0.045	28.477	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.097	0.041	31.352	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.057	-0.024	33.098	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.004	-0.006	33.795	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.009	0.021	30.156	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	ASN	0	0.009	-0.001	32.138	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.895	-0.977	31.719	-0.114	-0.114	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.912	-0.952	29.883	-0.138	-0.138	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.019	0.012	25.242	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.008	-0.009	26.029	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.030	-0.013	25.830	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.049	-0.030	22.837	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.037	0.011	21.391	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.807	-0.916	17.616	-0.441	-0.441	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.015	-0.036	16.170	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.022	0.034	21.044	0.013	0.013	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.035	-0.024	22.027	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.033	0.041	25.252	0.015	0.015	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.009	0.004	28.992	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.818	-0.911	30.919	-0.061	-0.061	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.986	0.980	34.408	0.033	0.033	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.850	-0.934	29.982	-0.068	-0.068	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.015	-0.003	31.065	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.950	-0.973	33.740	-0.055	-0.055	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.022	-0.012	36.295	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.013	0.009	31.048	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.029	-0.048	35.443	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.793	0.899	37.159	0.059	0.059	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.907	-0.966	37.604	-0.064	-0.064	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.049	-0.037	34.177	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.020	-0.014	33.151	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.035	0.037	39.319	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.992	-1.003	41.359	-0.065	-0.065	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.047	0.050	36.773	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.034	0.008	40.256	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.024	0.002	37.877	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.090	0.037	32.971	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.887	-0.958	33.094	-0.099	-0.099	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.830	0.924	33.597	0.098	0.098	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.068	0.034	34.442	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.019	0.000	29.588	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.833	-0.925	30.157	-0.139	-0.139	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.936	0.985	31.896	0.098	0.098	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.045	0.015	28.871	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.060	-0.014	26.236	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-1.004	-0.998	28.767	-0.138	-0.138	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.049	-0.007	30.334	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.012	-0.005	27.222	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.036	0.000	24.284	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.860	0.942	20.301	0.296	0.296	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.012	-0.002	19.489	0.012	0.012	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.014	0.006	22.972	0.007	0.007	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.014	-0.013	20.570	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.005	-0.004	25.154	0.011	0.011	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.844	0.934	24.535	0.086	0.086	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.004	-0.021	28.822	0.007	0.007	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.011	0.006	30.953	0.007	0.007	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.903	-0.962	31.435	-0.021	-0.021	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.779	0.874	33.635	0.051	0.051	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.001	0.027	29.705	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.003	0.007	24.968	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.016	0.004	28.215	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.020	0.009	21.717	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.010	-0.013	25.693	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	ASN	0	0.049	-0.009	22.128	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.961	0.975	22.805	0.323	0.323	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.072	-0.036	23.144	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.818	-0.882	25.447	-0.167	-0.167	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.833	0.904	27.408	0.129	0.129	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.841	0.912	25.632	0.201	0.201	0.000	0.000	0.000	0.000
230	A	230	HIS	0	-0.057	-0.043	27.646	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.007	-0.005	23.159	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	PRO	0	0.018	0.000	27.870	0.008	0.008	0.000	0.000	0.000	0.000
233	A	233	THR	0	0.036	0.019	28.056	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.005	0.011	23.889	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.942	0.958	29.471	0.017	0.017	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.028	0.033	29.298	0.006	0.006	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.866	0.916	32.655	-0.033	-0.033	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.023	0.018	33.552	0.006	0.006	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.057	-0.032	34.001	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.768	-0.832	32.495	0.034	0.034	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.001	-0.001	31.197	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.050	-0.062	29.413	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.007	0.003	25.462	0.007	0.007	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.040	0.031	25.120	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	GLY	0	-0.040	-0.032	24.964	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.769	-0.888	22.538	-0.028	-0.028	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.020	0.005	20.720	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	PHE	0	-0.040	-0.016	20.107	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	249	ASN	0	0.023	-0.017	19.730	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.037	0.022	16.393	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.020	0.004	15.170	0.004	0.004	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.054	-0.027	15.507	-0.032	-0.032	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.047	0.011	13.685	-0.074	-0.074	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.039	0.033	10.973	-0.121	-0.121	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.001	0.051	10.539	-0.059	-0.059	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.009	-0.003	11.033	-0.153	-0.153	0.000	0.000	0.000	0.000
257	A	257	SER	0	-0.090	-0.073	7.734	-0.216	-0.216	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.850	-0.917	6.535	-0.533	-0.533	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.032	-0.002	7.789	-0.127	-0.127	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.901	0.971	8.658	0.337	0.337	0.000	0.000	0.000	0.000
261	A	261	ASN	0	0.013	0.017	12.241	-0.017	-0.017	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.078	0.009	15.051	0.062	0.062	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.825	-0.893	17.368	-0.170	-0.170	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.883	-0.956	14.608	-0.397	-0.397	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.005	-0.008	15.146	0.057	0.057	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.001	0.009	16.853	0.056	0.056	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.001	0.001	20.112	0.042	0.042	0.000	0.000	0.000	0.000
268	A	268	PHE	0	-0.024	-0.013	14.991	0.026	0.026	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.064	0.022	18.619	0.041	0.041	0.000	0.000	0.000	0.000
270	A	270	THR	0	-0.044	-0.029	19.990	0.026	0.026	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.033	-0.019	20.899	0.015	0.015	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.016	0.014	19.567	0.019	0.019	0.000	0.000	0.000	0.000
273	A	273	ALA	0	0.040	0.014	21.714	0.013	0.013	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.011	0.030	24.637	0.007	0.007	0.000	0.000	0.000	0.000
275	A	275	ILE	0	0.024	0.012	22.587	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.047	-0.028	24.706	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.045	0.019	26.620	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	THR	0	-0.105	-0.064	29.141	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.786	0.885	24.708	-0.126	-0.126	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.003	0.005	30.564	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.010	-0.005	30.139	0.010	0.010	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.048	0.013	26.969	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	GLN	0	0.047	-0.002	23.032	0.020	0.020	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.058	-0.030	23.758	0.015	0.015	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.038	0.004	26.209	0.013	0.013	0.000	0.000	0.000	0.000
286	A	286	ILE	0	0.010	0.014	19.461	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.044	0.003	20.839	0.021	0.021	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.044	0.014	18.403	0.013	0.013	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.798	0.868	11.026	-0.493	-0.493	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.884	-0.955	16.749	0.368	0.368	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.849	-0.924	18.769	0.146	0.146	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.005	-0.003	17.932	-0.034	-0.034	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.857	-0.933	15.079	0.167	0.167	0.000	0.000	0.000	0.000
294	A	294	ALA	0	-0.063	-0.035	18.911	-0.029	-0.029	0.000	0.000	0.000	0.000
295	A	295	PHE	0	-0.034	-0.017	22.418	-0.023	-0.023	0.000	0.000	0.000	0.000
296	A	296	LEU	0	0.030	0.006	18.398	-0.020	-0.020	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.926	0.976	20.647	-0.198	-0.198	0.000	0.000	0.000	0.000
298	A	298	ASN	0	-0.047	-0.038	23.042	-0.014	-0.014	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.097	-0.004	24.476	-0.012	-0.012	0.000	0.000	0.000	0.000

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