FMO DATABASE

FMODB ID: 8984Y

Calculation Name: 2NYV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NYV

Chain ID: A

ChEMBL ID:

UniProt ID: O67359

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	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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2599728.376483
FMO2-HF: Nuclear repulsion	2516382.596345
FMO2-HF: Total energy	-83345.780139
FMO2-MP2: Total energy	-83594.994347

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.
-21.496	-16.141	17.646	-7.902	-15.098	-0.031

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 : 0.007

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	-0.025	-0.012	2.729	-0.897	2.395	0.252	-1.250	-2.294	0.003
4	A	4	ARG	1	0.807	0.865	5.303	0.472	0.490	-0.001	-0.003	-0.014	0.000
5	A	5	VAL	0	-0.006	0.001	8.592	0.058	0.058	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.016	0.000	8.832	0.248	0.248	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.023	-0.013	11.012	-0.118	-0.118	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.000	-0.010	13.029	0.109	0.109	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.727	-0.870	15.496	0.168	0.168	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.059	-0.050	18.063	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.772	-0.850	21.358	0.065	0.065	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.012	0.005	22.035	0.017	0.017	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.010	-0.002	16.372	0.021	0.021	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.016	0.015	17.889	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.047	-0.039	20.602	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.784	-0.859	24.243	0.042	0.042	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.022	-0.054	26.505	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.005	-0.007	28.646	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.868	0.927	30.223	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.642	-0.770	32.436	0.014	0.014	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.003	0.006	28.708	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.022	-0.013	33.224	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.010	0.008	35.703	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.012	0.013	35.868	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.015	0.015	35.686	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.906	-0.962	38.150	0.023	0.023	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.834	0.919	40.902	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.065	-0.064	39.629	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.031	-0.010	40.348	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.995	1.025	43.652	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.887	-0.902	45.204	0.030	0.030	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.060	-0.041	42.829	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.026	0.013	46.944	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.027	-0.021	44.013	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.849	-0.948	44.480	0.030	0.030	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.930	-0.970	44.628	0.036	0.036	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.045	-0.032	41.254	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.048	-0.018	38.278	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.042	-0.011	35.675	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.897	-0.950	37.596	0.039	0.039	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.038	-0.036	30.595	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.052	0.014	32.311	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.023	-0.035	27.941	0.007	0.007	0.000	0.000	0.000	0.000
44	A	44	LYN	0	0.013	0.025	27.613	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.063	-0.025	28.227	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.029	0.001	25.459	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.072	0.039	23.532	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.005	0.003	23.452	0.015	0.015	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.024	0.012	25.503	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.008	-0.010	27.939	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.758	0.841	31.395	-0.099	-0.099	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.059	0.041	28.750	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.026	-0.010	30.624	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.029	0.000	31.910	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.819	-0.889	32.912	0.098	0.098	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.910	0.960	28.444	-0.121	-0.121	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.006	-0.004	34.425	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.013	0.001	36.790	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.834	0.926	37.676	-0.067	-0.067	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.850	-0.912	39.369	0.053	0.053	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.823	0.904	42.524	-0.048	-0.048	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.031	-0.008	36.903	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.836	0.901	40.915	-0.049	-0.049	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.736	-0.840	37.305	0.081	0.081	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.791	-0.881	39.316	0.051	0.051	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.005	-0.016	40.035	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.008	0.002	34.540	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.933	-0.969	37.249	0.045	0.045	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.030	-0.003	39.059	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.021	0.013	33.528	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.799	0.852	30.701	-0.083	-0.083	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.886	0.935	36.406	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	73	HIS	1	0.812	0.866	39.643	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.013	-0.003	30.379	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.007	0.006	34.477	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.868	-0.889	37.054	0.017	0.017	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.087	-0.059	38.013	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.017	0.026	33.165	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.002	-0.010	31.542	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.068	-0.026	34.121	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.049	-0.059	34.235	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.052	-0.049	28.461	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.867	0.933	28.781	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.033	0.022	23.968	0.010	0.010	0.000	0.000	0.000	0.000
85	A	85	TYR	0	0.063	0.046	21.749	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.024	-0.007	23.116	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.776	-0.867	19.149	-0.125	-0.125	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.005	0.036	18.351	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.001	-0.003	19.532	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.009	0.002	16.988	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.020	-0.017	14.399	-0.049	-0.049	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.017	-0.002	15.672	-0.044	-0.044	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.862	-0.914	17.269	-0.283	-0.283	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.014	-0.002	15.157	-0.038	-0.038	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.015	-0.007	10.761	-0.085	-0.085	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.880	0.937	13.723	0.127	0.127	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.052	-0.025	16.349	-0.044	-0.044	0.000	0.000	0.000	0.000
98	A	98	LYN	0	-0.023	-0.004	8.679	-0.253	-0.253	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.034	-0.031	12.980	-0.134	-0.134	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.040	-0.017	7.107	0.068	0.068	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.813	0.900	12.467	0.260	0.260	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.036	-0.025	13.025	0.036	0.036	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.018	-0.005	15.333	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.026	0.002	16.620	0.035	0.035	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.020	0.002	17.183	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.018	0.022	18.953	0.013	0.013	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.011	-0.019	21.588	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.760	0.890	24.716	-0.086	-0.086	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.025	0.011	26.694	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.754	-0.839	26.505	0.052	0.052	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.941	-0.972	28.313	0.024	0.024	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.013	0.001	30.494	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.027	-0.029	25.353	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.868	0.917	26.563	-0.042	-0.042	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.851	0.953	28.609	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.060	0.006	27.717	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.006	0.009	23.467	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.831	-0.906	27.361	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.076	-0.031	30.269	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.076	-0.042	27.300	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.054	-0.028	28.298	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.016	0.000	22.815	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.004	-0.012	23.518	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.006	0.006	23.897	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.070	-0.043	19.658	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.044	-0.034	17.716	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.824	-0.908	17.788	-0.159	-0.159	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.012	-0.013	19.714	0.012	0.012	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.038	-0.015	20.309	0.013	0.013	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.007	-0.006	21.002	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.027	0.010	22.707	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.022	0.007	25.134	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.867	-0.948	26.357	0.086	0.086	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.029	-0.023	25.006	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.019	0.008	21.643	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.004	0.004	26.909	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.784	-0.864	27.703	0.106	0.106	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.922	0.960	28.894	-0.090	-0.090	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.761	0.882	25.694	-0.135	-0.135	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.046	0.037	24.573	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.033	0.029	19.258	0.019	0.019	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.028	0.011	16.765	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.007	-0.037	18.555	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.033	0.020	20.152	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.046	0.041	13.891	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.005	0.004	15.663	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	LYN	0	0.081	0.056	17.569	-0.032	-0.032	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.022	-0.028	16.552	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.018	-0.011	12.125	-0.031	-0.031	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.923	-0.971	15.802	0.154	0.154	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.058	-0.029	18.614	-0.037	-0.037	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.044	-0.013	15.516	-0.033	-0.033	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.006	0.020	16.918	-0.055	-0.055	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.795	-0.855	11.799	-0.303	-0.303	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.860	-0.928	10.519	0.204	0.204	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.030	0.004	9.983	0.023	0.023	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.865	-0.904	7.102	1.025	1.025	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.774	0.874	5.349	0.742	0.742	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.022	0.007	6.619	-0.420	-0.420	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.018	-0.010	5.237	0.717	0.908	-0.001	-0.013	-0.176	0.000
161	A	161	ILE	0	0.010	0.016	7.510	-0.519	-0.519	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.023	-0.016	10.059	0.112	0.112	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.043	0.008	12.142	-0.080	-0.080	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.774	-0.885	14.437	0.195	0.195	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.006	-0.020	17.146	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.737	-0.863	16.075	0.303	0.303	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.016	-0.010	16.361	0.043	0.043	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.799	-0.874	15.215	0.337	0.337	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.011	-0.007	10.662	0.091	0.091	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.883	-0.930	12.641	0.423	0.423	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.036	-0.021	15.182	0.018	0.018	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.072	0.026	11.385	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.822	0.898	9.799	-0.534	-0.534	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.759	0.875	12.048	-0.370	-0.370	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.024	-0.018	13.146	-0.043	-0.043	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.009	0.011	11.066	-0.044	-0.044	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.054	-0.023	8.281	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.881	0.946	2.713	-6.521	-9.199	8.577	-1.695	-4.204	0.009
179	A	179	THR	0	-0.085	-0.048	5.595	-1.107	-1.089	-0.001	-0.017	0.000	0.000
180	A	180	ALA	0	0.028	-0.012	6.486	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.001	0.013	8.851	-0.075	-0.075	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.005	0.004	12.187	-0.049	-0.049	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.014	-0.031	14.787	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	184	TRP	0	-0.074	-0.032	14.827	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.009	0.021	19.371	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.099	-0.085	21.076	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.048	-0.008	19.851	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.934	0.967	21.169	-0.068	-0.068	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.043	-0.027	21.057	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.017	-0.015	16.297	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.088	-0.062	17.963	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.007	0.010	13.320	0.056	0.056	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.006	-0.009	9.612	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.009	0.027	8.178	0.070	0.070	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.846	-0.911	2.695	0.844	1.830	0.158	-0.397	-0.748	-0.003
196	A	196	PHE	0	0.001	-0.009	2.517	-2.802	-1.868	2.302	-0.671	-2.566	-0.002
197	A	197	THR	0	0.007	-0.003	6.799	0.119	0.119	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.044	-0.018	9.741	-0.080	-0.080	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.075	-0.038	12.742	0.021	0.021	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.854	0.903	15.975	0.114	0.114	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.018	0.015	15.570	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.003	-0.031	14.512	-0.034	-0.034	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.816	-0.902	12.743	-0.210	-0.210	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.010	-0.012	9.222	-0.074	-0.074	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.009	0.005	9.673	-0.198	-0.198	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.980	0.994	11.145	0.183	0.183	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.005	0.007	6.472	-0.088	-0.088	0.000	0.000	0.000	0.000
208	A	208	MET	0	0.018	0.027	6.598	-0.528	-0.528	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.896	-0.942	8.100	-0.947	-0.947	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.149	-0.082	8.516	0.128	0.128	0.000	0.000	0.000	0.000
211	A	211	HIS	1	0.835	0.925	5.717	2.026	2.026	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.016	0.006	3.682	-1.398	-0.476	0.007	-0.376	-0.552	-0.002
213	A	213	VAL	0	-0.018	-0.003	2.011	-8.111	-7.143	6.348	-3.339	-3.977	-0.036
214	A	214	GLU	-1	-0.920	-0.968	3.643	-2.337	-1.574	0.006	-0.128	-0.641	0.000
215	A	215	PHE	0	-0.009	0.000	5.315	-0.460	-0.519	-0.001	-0.013	0.074	0.000
216	A	216	GLU	-1	-0.899	-0.963	7.343	-1.160	-1.160	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.014	0.001	8.903	0.421	0.421	0.000	0.000	0.000	0.000

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