FMO DATABASE

FMODB ID: 6YZ4Z

Calculation Name: 2CV9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CV9

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKL8

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3368378.33754
FMO2-HF: Nuclear repulsion	3271034.909559
FMO2-HF: Total energy	-97343.427981
FMO2-MP2: Total energy	-97630.912103

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.
-30.531	-19.662	24.272	-12.779	-22.36	-0.086

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 : -0.022 / q_NPA : -0.003

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	VAL	0	-0.001	-0.005	2.971	-0.595	0.501	2.124	-0.771	-2.449	0.004
4	A	4	LEU	0	-0.017	-0.005	5.407	-0.895	-0.852	-0.001	-0.019	-0.023	0.000
5	A	5	PHE	0	0.003	-0.004	9.201	-0.070	-0.070	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.005	-0.023	11.191	-0.104	-0.104	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.037	0.010	14.789	-0.031	-0.031	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.785	-0.914	17.264	0.245	0.245	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.023	0.012	18.537	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.037	-0.018	21.245	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.048	0.012	24.777	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.860	-0.924	26.418	0.162	0.162	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.058	-0.023	27.455	0.013	0.013	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.084	0.043	24.109	0.013	0.013	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.003	-0.014	22.370	0.023	0.023	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.772	0.875	23.468	-0.180	-0.180	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.006	-0.003	22.928	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.008	0.006	17.627	0.024	0.024	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.017	-0.001	19.688	0.024	0.024	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.082	-0.051	21.810	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.011	0.017	18.514	0.038	0.038	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.015	0.015	13.097	0.029	0.029	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.001	-0.004	15.608	0.054	0.054	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.879	-0.922	16.767	0.365	0.365	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.099	-0.055	13.559	0.017	0.017	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.815	0.902	8.130	-0.969	-0.969	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.904	-0.959	10.185	0.654	0.654	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.828	0.931	8.851	-0.658	-0.658	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.103	-0.090	5.891	0.158	0.158	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.813	-0.892	2.477	-3.455	-0.574	3.356	-2.958	-3.279	-0.035
31	A	31	LEU	0	-0.039	-0.027	3.654	-1.071	-0.435	0.054	-0.140	-0.550	0.000
32	A	32	VAL	0	-0.011	0.004	6.400	0.076	0.071	-0.001	-0.001	0.007	0.000
33	A	33	ILE	0	-0.031	-0.013	6.591	-0.207	-0.207	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.034	0.025	10.630	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.012	0.009	14.241	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.048	-0.007	16.739	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.841	-0.908	19.692	0.128	0.128	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.059	-0.044	22.052	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.043	0.028	22.014	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.023	-0.014	24.120	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.882	0.937	27.435	-0.119	-0.119	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.054	0.009	28.031	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.739	0.882	28.257	-0.103	-0.103	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.067	0.052	25.866	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.019	0.008	21.112	0.012	0.012	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.810	-0.900	24.578	0.125	0.125	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.907	0.925	24.969	-0.072	-0.072	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.944	0.978	25.303	-0.147	-0.147	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.004	-0.032	23.941	0.013	0.013	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.004	-0.035	17.950	0.034	0.034	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.943	0.967	20.568	-0.099	-0.099	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.006	0.016	21.976	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.006	-0.001	17.869	0.020	0.020	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.849	0.909	14.904	-0.269	-0.269	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.951	-0.985	17.348	0.219	0.219	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.044	-0.006	18.313	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.042	0.020	14.350	0.033	0.033	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.048	-0.012	12.771	0.124	0.124	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.798	-0.884	9.733	0.903	0.903	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.042	-0.017	9.549	-0.121	-0.121	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.016	-0.002	12.382	0.062	0.062	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.029	-0.032	14.099	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.003	-0.010	15.976	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.054	0.029	19.607	0.017	0.017	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.054	0.015	21.569	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.029	-0.010	24.799	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.009	-0.003	22.932	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	TRP	0	-0.014	-0.021	24.274	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.905	-0.934	27.941	0.084	0.084	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.039	0.026	28.271	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.950	0.945	28.557	-0.063	-0.063	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.878	-0.941	28.594	0.077	0.077	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.027	0.029	24.365	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.012	-0.006	24.605	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.028	0.016	25.945	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.020	-0.011	22.148	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.019	-0.017	21.078	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-1.016	-0.994	21.275	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.068	-0.054	21.554	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.871	-0.870	19.083	0.107	0.107	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.003	-0.002	13.646	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.028	-0.020	15.439	0.057	0.057	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.027	-0.001	13.549	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.841	0.915	16.681	0.010	0.010	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.017	0.001	18.096	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.024	0.008	16.637	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.077	-0.047	19.144	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.040	0.027	22.087	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.033	0.032	24.538	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.028	0.003	26.708	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.001	0.004	27.428	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.046	-0.023	24.581	0.009	0.009	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.012	0.009	24.888	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.082	0.034	21.657	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.905	0.963	16.867	0.017	0.017	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.019	0.000	17.511	0.025	0.025	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.027	-0.010	12.803	0.024	0.024	0.000	0.000	0.000	0.000
98	A	98	TRP	0	0.057	0.015	10.362	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.790	0.876	8.419	0.675	0.675	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.062	-0.027	5.836	0.091	0.091	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.856	-0.947	6.156	-1.390	-1.390	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.006	-0.003	2.341	-0.230	0.567	1.172	-0.458	-1.511	0.001
103	A	103	GLY	0	0.017	0.013	4.498	-1.647	-1.530	-0.001	-0.011	-0.104	0.000
104	A	104	GLY	0	-0.075	-0.034	5.694	-0.346	-0.346	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.862	-0.900	2.567	-16.670	-13.494	1.441	-1.935	-2.681	-0.022
106	A	106	SER	0	0.026	-0.008	4.759	0.578	0.734	-0.001	-0.013	-0.142	0.000
107	A	107	LEU	0	-0.030	-0.024	2.346	-1.369	-0.528	1.165	-0.354	-1.652	0.000
108	A	108	LEU	0	-0.024	-0.005	4.329	0.263	0.357	0.000	-0.021	-0.074	0.000
109	A	109	PHE	0	0.004	-0.007	7.548	0.092	0.092	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.021	-0.006	8.755	-0.063	-0.063	0.000	0.000	0.000	0.000
111	A	111	GLN	0	0.006	0.007	12.301	0.017	0.017	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.053	-0.031	14.977	-0.042	-0.042	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.037	-0.001	18.092	0.023	0.023	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.038	0.015	21.507	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.829	0.889	23.682	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.052	-0.012	27.268	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.026	-0.024	28.734	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.048	-0.008	24.844	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.911	-0.944	29.655	0.045	0.045	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.059	-0.028	28.957	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.008	0.005	24.818	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.772	-0.871	25.038	-0.045	-0.045	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.808	-0.914	25.243	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.015	0.000	20.708	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.037	-0.018	20.508	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.973	0.959	21.043	0.043	0.043	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.040	-0.004	21.008	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.039	0.004	14.683	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.788	-0.844	17.340	-0.163	-0.163	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.782	0.880	19.482	0.055	0.055	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.045	0.032	13.469	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.007	-0.009	12.950	-0.033	-0.033	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.920	-0.933	15.448	-0.362	-0.362	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.994	-0.991	17.601	-0.219	-0.219	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.821	-0.878	12.895	-0.431	-0.431	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.769	0.867	12.168	0.417	0.417	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.012	-0.009	6.821	0.059	0.059	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.861	-0.885	4.873	-2.439	-2.439	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.076	-0.051	2.555	-0.253	-0.002	3.951	-1.013	-3.189	-0.010
140	A	140	VAL	0	0.030	0.014	5.076	0.215	0.275	-0.001	-0.001	-0.057	0.000
141	A	141	LEU	0	-0.023	-0.003	6.106	0.101	0.101	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.004	-0.012	7.805	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.694	-0.799	11.522	0.346	0.346	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.017	-0.019	13.727	-0.053	-0.053	0.000	0.000	0.000	0.000
145	A	145	HIS	1	0.871	0.954	17.297	-0.168	-0.168	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.009	-0.020	19.746	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.886	-0.956	22.971	0.118	0.118	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.016	0.023	26.123	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.063	0.018	24.105	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.001	0.002	24.191	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.785	-0.891	23.293	0.038	0.038	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.835	0.942	20.063	-0.183	-0.183	0.000	0.000	0.000	0.000
153	A	153	MET	0	0.019	0.009	19.945	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.023	-0.002	21.637	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.010	-0.008	18.548	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.028	0.017	16.911	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	157	HIS	0	-0.045	-0.040	17.593	-0.032	-0.032	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.136	-0.083	20.006	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.043	0.010	14.234	-0.029	-0.029	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.740	-0.849	15.026	-0.167	-0.167	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.078	-0.038	14.532	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.723	0.852	13.709	0.116	0.116	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.046	0.030	10.667	-0.085	-0.085	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.002	0.023	6.700	-0.065	-0.065	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.011	-0.004	8.395	0.093	0.093	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.026	-0.009	10.023	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.002	0.004	10.763	0.017	0.017	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.013	0.004	13.986	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.043	-0.048	16.242	0.028	0.028	0.000	0.000	0.000	0.000
170	A	170	HIS	0	0.002	-0.007	19.083	-0.022	-0.022	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.010	0.000	22.466	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.055	-0.038	22.819	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.004	-0.007	23.692	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	PRO	0	-0.020	0.019	21.007	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.049	-0.047	20.621	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.027	-0.013	20.854	0.028	0.028	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.773	-0.850	20.514	0.188	0.188	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.012	0.016	16.426	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.057	-0.019	17.144	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.820	0.891	11.701	0.062	0.062	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.008	0.013	16.050	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.001	-0.002	17.345	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.797	0.891	17.155	0.147	0.147	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.055	-0.036	14.118	-0.069	-0.069	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.032	0.016	12.028	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.031	-0.009	9.033	0.033	0.033	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.010	-0.032	12.686	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	188	GLN	0	0.058	0.027	15.182	0.082	0.082	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.037	-0.027	17.006	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.813	-0.930	18.893	0.228	0.228	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.007	0.039	14.374	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.008	0.000	17.591	0.009	0.009	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.033	0.005	19.829	0.015	0.015	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.031	0.005	19.052	0.011	0.011	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.061	0.014	22.150	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.021	0.013	25.715	0.006	0.006	0.000	0.000	0.000	0.000
197	A	197	TYR	0	0.016	-0.017	23.482	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	198	HIS	0	-0.064	-0.005	29.990	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.069	-0.068	30.944	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.000	0.013	32.693	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.005	0.006	28.436	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.082	0.045	29.065	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.009	-0.004	30.081	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.827	-0.902	33.449	0.098	0.098	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.058	0.012	36.623	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.885	-0.943	38.185	0.082	0.082	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.010	0.005	38.337	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.026	-0.002	33.008	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.009	0.012	38.516	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.037	0.015	41.242	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.902	0.962	37.489	-0.075	-0.075	0.000	0.000	0.000	0.000
212	A	212	PHE	0	-0.038	-0.034	36.490	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.007	0.019	42.227	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.060	-0.040	45.622	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.013	0.023	44.416	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.914	0.955	45.424	-0.050	-0.050	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.010	-0.006	42.334	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	GLN	0	-0.014	-0.007	40.583	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	PRO	0	-0.024	-0.005	39.437	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	PHE	0	0.042	0.021	30.988	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.794	0.860	35.960	-0.092	-0.092	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.055	0.037	31.503	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.012	0.005	32.506	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.046	-0.045	32.338	0.016	0.016	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.019	-0.001	32.515	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.826	0.917	30.801	-0.170	-0.170	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.016	-0.006	25.894	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.844	0.926	24.334	-0.236	-0.236	0.000	0.000	0.000	0.000
229	A	229	PHE	0	0.011	-0.004	15.472	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	230	HIS	0	0.017	0.017	19.270	-0.024	-0.024	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.043	0.014	13.967	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.025	-0.027	12.186	-0.071	-0.071	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.860	-0.898	9.874	1.087	1.087	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.019	-0.020	6.942	-0.289	-0.289	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.007	0.013	4.617	0.528	0.684	-0.001	-0.026	-0.129	0.000
236	A	236	PHE	0	-0.025	-0.023	2.307	-1.722	0.213	1.814	-0.852	-2.898	0.001
237	A	237	GLU	-1	-0.741	-0.860	1.898	-3.961	-5.481	9.200	-4.149	-3.531	-0.025
238	A	238	GLY	0	0.003	0.004	4.006	0.612	0.767	0.001	-0.057	-0.098	0.000
239	A	239	GLY	0	0.048	0.027	6.122	0.503	0.503	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.852	0.915	7.346	1.233	1.233	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.013	0.017	6.979	-0.202	-0.202	0.000	0.000	0.000	0.000
242	A	242	VAL	0	0.005	0.006	6.432	0.136	0.136	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.026	-0.019	8.274	0.056	0.056	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.009	0.015	9.399	0.113	0.113	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.048	-0.025	12.117	-0.077	-0.077	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.007	0.018	14.151	0.072	0.072	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.017	-0.017	14.718	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.032	-0.033	17.081	-0.034	-0.034	0.000	0.000	0.000	0.000
249	A	249	TRP	0	0.040	0.030	19.972	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.936	-0.969	21.680	0.221	0.221	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.752	-0.836	25.387	0.205	0.205	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.036	-0.020	26.927	-0.032	-0.032	0.000	0.000	0.000	0.000

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