FMO DATABASE

FMODB ID: 39Z9L

Calculation Name: 1VRD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VRD

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X168

Base Structure: X-ray

Registration Date: 2023-06-22

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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4564524.276042
FMO2-HF: Nuclear repulsion	4444473.377978
FMO2-HF: Total energy	-120050.898064
FMO2-MP2: Total energy	-120399.556849

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.
-3.553	-0.997	0.243	-1.241	-1.557	-0.005

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 : -0.030 / q_NPA : -0.026

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	-0.848	-0.917	2.882	-4.415	-1.902	0.244	-1.237	-1.520	-0.005
4	A	4	ALA	0	-0.040	-0.029	5.119	0.467	0.510	-0.001	-0.004	-0.037	0.000
5	A	5	LEU	0	0.031	0.018	7.790	0.111	0.111	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.024	-0.031	11.181	0.058	0.058	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.046	0.003	14.056	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.884	-0.930	17.103	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.784	-0.870	12.579	-0.169	-0.169	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.027	-0.006	15.399	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.042	-0.025	17.937	0.020	0.020	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.014	-0.002	21.443	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.023	-0.006	23.522	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.039	-0.015	25.995	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.021	-0.014	27.872	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.060	-0.030	31.606	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.028	-0.002	35.075	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.840	-0.901	37.028	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.047	-0.023	37.081	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.037	0.021	38.574	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.070	0.030	36.835	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.811	0.882	38.368	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.819	-0.894	40.952	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.035	0.013	35.281	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.850	0.906	37.448	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.012	-0.013	34.359	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.810	-0.871	34.692	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.058	-0.063	30.760	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.750	0.840	29.871	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.037	-0.009	31.126	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.008	-0.023	30.644	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.909	0.937	30.830	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.037	-0.028	33.611	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.011	0.022	35.798	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.881	0.928	35.266	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.046	-0.013	32.508	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.030	-0.045	36.814	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.012	0.002	34.904	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.009	-0.003	30.146	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.044	-0.013	30.068	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.035	0.013	29.635	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.004	-0.022	30.255	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.017	-0.008	28.587	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.066	0.058	29.919	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.053	-0.038	28.365	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.761	-0.886	31.815	0.017	0.017	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.017	-0.006	32.017	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.073	-0.039	31.047	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.030	0.001	33.646	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.814	-0.887	36.338	0.012	0.012	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.011	-0.009	39.794	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.030	-0.007	42.671	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.036	0.019	35.775	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.010	0.000	38.567	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.855	0.923	39.552	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.017	0.002	41.143	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.033	0.018	34.461	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.028	0.026	39.094	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.857	0.936	40.598	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.791	-0.894	39.482	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.022	0.020	39.608	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.005	0.006	35.874	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.001	-0.007	34.151	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.040	0.025	34.440	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.031	-0.011	31.528	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.018	-0.016	34.344	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.017	-0.011	33.778	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.899	0.932	28.952	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.092	-0.033	32.468	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.008	-0.010	36.295	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.059	0.028	39.444	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.060	0.020	40.591	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.860	-0.915	42.152	0.012	0.012	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.748	-0.823	43.422	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.005	-0.007	36.097	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.036	0.028	41.613	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.839	0.882	43.990	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.001	-0.019	42.013	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.064	0.027	40.707	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.017	-0.012	43.253	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.053	-0.028	46.244	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.042	-0.015	42.035	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.759	0.859	43.359	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.905	0.954	46.953	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.018	0.007	47.850	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	197	ILE	0	0.034	-0.001	56.111	0.000	0.000	0.000	0.000	0.000	0.000
87	A	198	MET	0	0.080	0.037	55.515	0.000	0.000	0.000	0.000	0.000	0.000
88	A	199	SER	0	-0.018	-0.005	52.014	0.000	0.000	0.000	0.000	0.000	0.000
89	A	200	VAL	0	-0.031	-0.003	50.750	0.000	0.000	0.000	0.000	0.000	0.000
90	A	201	ILE	0	0.015	0.004	50.617	0.000	0.000	0.000	0.000	0.000	0.000
91	A	202	GLU	-1	-0.904	-0.956	50.668	0.003	0.003	0.000	0.000	0.000	0.000
92	A	203	HIS	0	-0.140	-0.074	45.645	0.000	0.000	0.000	0.000	0.000	0.000
93	A	204	PRO	0	0.026	0.011	46.652	0.001	0.001	0.000	0.000	0.000	0.000
94	A	205	ASN	0	-0.007	-0.005	41.723	0.000	0.000	0.000	0.000	0.000	0.000
95	A	206	ALA	0	-0.002	0.013	42.087	0.000	0.000	0.000	0.000	0.000	0.000
96	A	207	ALA	0	-0.033	-0.004	39.725	0.000	0.000	0.000	0.000	0.000	0.000
97	A	208	ARG	1	0.843	0.895	41.699	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	209	ASP	-1	-0.683	-0.820	43.396	0.011	0.011	0.000	0.000	0.000	0.000
99	A	210	GLU	-1	-0.801	-0.894	44.548	0.012	0.012	0.000	0.000	0.000	0.000
100	A	211	LYS	1	0.793	0.890	47.046	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	212	GLY	0	0.012	0.020	48.236	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	213	ARG	1	0.818	0.897	46.240	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	214	LEU	0	-0.024	0.002	43.655	0.000	0.000	0.000	0.000	0.000	0.000
104	A	215	LEU	0	0.012	0.028	38.833	0.000	0.000	0.000	0.000	0.000	0.000
105	A	216	VAL	0	-0.058	-0.044	39.049	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	217	GLY	0	0.066	0.024	35.795	0.001	0.001	0.000	0.000	0.000	0.000
107	A	218	ALA	0	-0.044	-0.012	35.946	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	219	ALA	0	-0.014	0.006	31.673	0.001	0.001	0.000	0.000	0.000	0.000
109	A	220	VAL	0	0.056	0.029	32.294	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	221	GLY	0	0.002	-0.005	30.181	0.001	0.001	0.000	0.000	0.000	0.000
111	A	222	THR	0	0.042	0.005	28.133	0.001	0.001	0.000	0.000	0.000	0.000
112	A	223	SER	0	-0.081	-0.043	31.252	0.000	0.000	0.000	0.000	0.000	0.000
113	A	224	PRO	0	0.050	0.013	33.489	0.000	0.000	0.000	0.000	0.000	0.000
114	A	225	GLU	-1	-0.762	-0.826	36.481	0.019	0.019	0.000	0.000	0.000	0.000
115	A	226	THR	0	-0.054	-0.037	33.890	0.000	0.000	0.000	0.000	0.000	0.000
116	A	227	MET	0	0.071	0.008	35.085	0.000	0.000	0.000	0.000	0.000	0.000
117	A	228	GLU	-1	-0.840	-0.901	39.427	0.013	0.013	0.000	0.000	0.000	0.000
118	A	229	ARG	1	0.743	0.837	36.474	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	230	VAL	0	0.032	0.010	36.793	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	231	GLU	-1	-0.822	-0.880	39.544	0.014	0.014	0.000	0.000	0.000	0.000
121	A	232	LYS	1	0.819	0.867	43.276	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	233	LEU	0	-0.037	-0.016	38.069	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	234	VAL	0	0.023	0.008	40.959	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	235	LYS	1	0.816	0.899	43.260	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	236	ALA	0	-0.057	-0.009	44.439	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	237	GLY	0	-0.067	-0.036	45.332	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	238	VAL	0	-0.043	-0.024	38.730	0.000	0.000	0.000	0.000	0.000	0.000
128	A	239	ASP	-1	-0.762	-0.862	39.335	0.013	0.013	0.000	0.000	0.000	0.000
129	A	240	VAL	0	-0.012	-0.004	33.650	0.001	0.001	0.000	0.000	0.000	0.000
130	A	241	ILE	0	0.036	0.021	33.368	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	242	VAL	0	-0.011	-0.015	28.916	0.001	0.001	0.000	0.000	0.000	0.000
132	A	243	ILE	0	0.016	0.009	27.828	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	244	ASP	-1	-0.849	-0.915	27.155	0.028	0.028	0.000	0.000	0.000	0.000
134	A	245	THR	0	-0.038	-0.035	24.250	0.000	0.000	0.000	0.000	0.000	0.000
135	A	246	ALA	0	0.005	0.004	20.626	0.001	0.001	0.000	0.000	0.000	0.000
136	A	247	HIS	0	-0.032	-0.029	17.668	0.004	0.004	0.000	0.000	0.000	0.000
137	A	248	GLY	0	0.074	0.037	20.435	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	249	HIS	0	0.021	0.021	16.230	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	250	SER	0	-0.037	-0.033	19.729	0.000	0.000	0.000	0.000	0.000	0.000
140	A	251	ARG	1	0.898	0.930	22.402	-0.037	-0.037	0.000	0.000	0.000	0.000
141	A	252	ARG	1	0.990	1.000	21.793	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	253	VAL	0	-0.021	0.015	24.462	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	254	ILE	0	0.027	0.013	23.171	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	255	GLU	-1	-0.768	-0.876	27.277	0.032	0.032	0.000	0.000	0.000	0.000
145	A	256	THR	0	-0.042	-0.023	30.124	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	257	LEU	0	-0.042	-0.026	27.960	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	258	GLU	-1	-0.902	-0.958	30.675	0.039	0.039	0.000	0.000	0.000	0.000
148	A	259	MET	0	-0.032	-0.001	33.053	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	260	ILE	0	0.004	-0.011	33.288	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	261	LYS	1	0.812	0.901	34.019	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	262	ALA	0	-0.021	-0.008	36.219	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	263	ASP	-1	-0.924	-0.951	38.733	0.020	0.020	0.000	0.000	0.000	0.000
153	A	264	TYR	0	-0.070	-0.059	39.289	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	265	PRO	0	0.037	0.025	38.736	0.001	0.001	0.000	0.000	0.000	0.000
155	A	266	ASP	-1	-0.939	-0.971	38.754	0.020	0.020	0.000	0.000	0.000	0.000
156	A	267	LEU	0	-0.069	-0.029	37.495	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	268	PRO	0	-0.037	-0.014	35.461	0.002	0.002	0.000	0.000	0.000	0.000
158	A	269	VAL	0	0.013	-0.004	31.086	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	270	VAL	0	-0.015	-0.002	27.480	0.001	0.001	0.000	0.000	0.000	0.000
160	A	271	ALA	0	0.025	0.023	26.438	0.000	0.000	0.000	0.000	0.000	0.000
161	A	272	GLY	0	0.024	0.029	22.871	0.001	0.001	0.000	0.000	0.000	0.000
162	A	273	ASN	0	-0.056	-0.024	20.102	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	274	VAL	0	0.021	-0.006	17.861	0.005	0.005	0.000	0.000	0.000	0.000
164	A	275	ALA	0	-0.010	-0.015	13.734	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	276	THR	0	0.004	-0.021	11.910	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	277	PRO	0	0.088	0.050	13.104	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	278	GLU	-1	-0.784	-0.885	13.615	0.138	0.138	0.000	0.000	0.000	0.000
168	A	279	GLY	0	-0.009	0.002	16.761	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	280	THR	0	-0.029	-0.034	18.264	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	281	GLU	-1	-0.786	-0.880	20.016	0.090	0.090	0.000	0.000	0.000	0.000
171	A	282	ALA	0	-0.029	-0.009	21.185	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	283	LEU	0	0.011	-0.001	22.406	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	284	ILE	0	-0.013	-0.006	23.804	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	285	LYS	1	0.784	0.882	23.420	-0.086	-0.086	0.000	0.000	0.000	0.000
175	A	286	ALA	0	0.015	0.026	27.440	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	287	GLY	0	0.018	0.009	29.221	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	288	ALA	0	-0.045	-0.009	27.273	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	289	ASP	-1	-0.764	-0.852	29.298	0.027	0.027	0.000	0.000	0.000	0.000
179	A	290	ALA	0	0.036	0.002	28.120	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	291	VAL	0	-0.020	0.000	21.892	0.002	0.002	0.000	0.000	0.000	0.000
181	A	292	LYS	1	0.789	0.888	23.669	-0.031	-0.031	0.000	0.000	0.000	0.000
182	A	293	VAL	0	0.022	-0.006	17.569	0.005	0.005	0.000	0.000	0.000	0.000
183	A	294	GLY	0	0.043	0.024	17.779	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	295	VAL	0	-0.006	0.009	15.003	0.004	0.004	0.000	0.000	0.000	0.000
185	A	296	GLY	0	0.045	0.019	14.629	0.008	0.008	0.000	0.000	0.000	0.000
186	A	297	PRO	0	-0.018	0.038	14.768	0.015	0.015	0.000	0.000	0.000	0.000
187	A	298	GLY	0	0.046	0.003	16.519	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	299	SER	0	-0.006	-0.016	15.144	0.012	0.012	0.000	0.000	0.000	0.000
189	A	300	ILE	0	0.026	0.000	15.753	0.024	0.024	0.000	0.000	0.000	0.000
190	A	301	CYS	0	-0.064	0.005	16.944	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	302	THR	0	0.082	0.013	18.244	0.012	0.012	0.000	0.000	0.000	0.000
192	A	303	THR	0	0.014	0.005	15.702	0.000	0.000	0.000	0.000	0.000	0.000
193	A	304	ARG	1	0.922	0.948	11.767	-0.147	-0.147	0.000	0.000	0.000	0.000
194	A	305	VAL	0	-0.027	-0.002	13.784	0.021	0.021	0.000	0.000	0.000	0.000
195	A	306	VAL	0	-0.030	-0.011	15.958	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	307	ALA	0	-0.025	-0.017	15.463	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	308	GLY	0	0.025	0.031	11.506	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	309	VAL	0	-0.037	-0.015	10.148	0.055	0.055	0.000	0.000	0.000	0.000
199	A	310	GLY	0	-0.018	-0.039	10.958	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	311	VAL	0	-0.030	-0.003	9.421	0.035	0.035	0.000	0.000	0.000	0.000
201	A	312	PRO	0	-0.084	-0.029	8.984	0.010	0.010	0.000	0.000	0.000	0.000
202	A	313	GLN	0	0.080	0.013	11.888	-0.027	-0.027	0.000	0.000	0.000	0.000
203	A	314	LEU	0	-0.005	0.021	14.307	0.007	0.007	0.000	0.000	0.000	0.000
204	A	315	THR	0	0.037	0.009	9.431	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	316	ALA	0	0.015	0.025	12.717	0.024	0.024	0.000	0.000	0.000	0.000
206	A	317	VAL	0	-0.011	-0.016	14.207	0.018	0.018	0.000	0.000	0.000	0.000
207	A	318	MET	0	0.001	0.022	14.154	0.013	0.013	0.000	0.000	0.000	0.000
208	A	319	GLU	-1	-0.829	-0.894	10.841	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	320	CYS	0	-0.037	-0.003	15.562	0.020	0.020	0.000	0.000	0.000	0.000
210	A	321	SER	0	0.002	-0.013	18.140	0.008	0.008	0.000	0.000	0.000	0.000
211	A	322	GLU	-1	-0.810	-0.882	17.883	0.060	0.060	0.000	0.000	0.000	0.000
212	A	323	VAL	0	-0.013	0.000	18.054	0.007	0.007	0.000	0.000	0.000	0.000
213	A	324	ALA	0	0.042	0.004	20.711	0.000	0.000	0.000	0.000	0.000	0.000
214	A	325	ARG	1	0.897	0.949	20.568	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	326	LYS	1	0.740	0.867	21.601	-0.068	-0.068	0.000	0.000	0.000	0.000
216	A	327	TYR	0	-0.073	-0.063	23.689	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	328	ASP	-1	-0.872	-0.905	28.035	0.022	0.022	0.000	0.000	0.000	0.000
218	A	329	VAL	0	-0.054	-0.014	26.748	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	330	PRO	0	-0.001	0.024	26.654	0.001	0.001	0.000	0.000	0.000	0.000
220	A	331	ILE	0	0.024	0.019	21.244	0.002	0.002	0.000	0.000	0.000	0.000
221	A	332	ILE	0	-0.015	-0.008	24.577	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	333	ALA	0	0.009	0.000	21.338	0.003	0.003	0.000	0.000	0.000	0.000
223	A	334	ASP	-1	-0.798	-0.895	21.560	0.024	0.024	0.000	0.000	0.000	0.000
224	A	335	GLY	0	0.048	0.012	20.897	0.004	0.004	0.000	0.000	0.000	0.000
225	A	336	GLY	0	-0.028	-0.033	19.649	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	337	ILE	0	-0.011	0.000	20.685	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	338	ARG	1	0.818	0.895	21.102	0.004	0.004	0.000	0.000	0.000	0.000
228	A	339	TYR	0	-0.005	-0.014	24.587	0.001	0.001	0.000	0.000	0.000	0.000
229	A	340	SER	0	0.083	0.049	26.438	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	341	GLY	0	-0.021	-0.012	26.252	0.000	0.000	0.000	0.000	0.000	0.000
231	A	342	ASP	-1	-0.787	-0.905	22.394	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	343	ILE	0	0.024	0.015	23.188	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	344	VAL	0	0.004	0.016	25.545	0.000	0.000	0.000	0.000	0.000	0.000
234	A	345	LYS	1	0.865	0.934	20.201	0.046	0.046	0.000	0.000	0.000	0.000
235	A	346	ALA	0	0.010	-0.002	20.994	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	347	LEU	0	-0.019	-0.008	22.057	0.002	0.002	0.000	0.000	0.000	0.000
237	A	348	ALA	0	0.010	-0.001	23.255	0.002	0.002	0.000	0.000	0.000	0.000
238	A	349	ALA	0	-0.044	-0.022	18.656	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	350	GLY	0	0.005	-0.004	20.108	0.003	0.003	0.000	0.000	0.000	0.000
240	A	351	ALA	0	-0.032	-0.007	22.433	0.006	0.006	0.000	0.000	0.000	0.000
241	A	352	GLU	-1	-0.793	-0.871	23.930	0.015	0.015	0.000	0.000	0.000	0.000
242	A	353	SER	0	0.002	0.005	26.707	0.000	0.000	0.000	0.000	0.000	0.000
243	A	354	VAL	0	0.004	0.002	24.704	0.000	0.000	0.000	0.000	0.000	0.000
244	A	355	MET	0	-0.012	0.021	25.528	0.001	0.001	0.000	0.000	0.000	0.000
245	A	356	VAL	0	-0.034	-0.027	25.780	0.000	0.000	0.000	0.000	0.000	0.000
246	A	357	GLY	0	0.074	0.018	27.501	0.000	0.000	0.000	0.000	0.000	0.000
247	A	358	SER	0	0.007	-0.005	26.426	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	359	ILE	0	0.006	0.002	27.583	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	360	PHE	0	0.046	0.008	30.741	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	361	ALA	0	0.032	0.031	32.183	0.000	0.000	0.000	0.000	0.000	0.000
251	A	362	GLY	0	-0.046	-0.030	34.039	0.000	0.000	0.000	0.000	0.000	0.000
252	A	363	THR	0	-0.020	-0.003	36.222	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	364	GLU	-1	-0.753	-0.847	38.698	0.005	0.005	0.000	0.000	0.000	0.000
254	A	365	GLU	-1	-0.804	-0.909	40.709	0.006	0.006	0.000	0.000	0.000	0.000
255	A	366	ALA	0	-0.023	0.011	37.083	0.001	0.001	0.000	0.000	0.000	0.000
256	A	367	PRO	0	-0.041	-0.030	37.403	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	368	GLY	0	-0.004	0.016	39.456	0.000	0.000	0.000	0.000	0.000	0.000
258	A	369	GLU	-1	-0.914	-0.939	41.082	0.006	0.006	0.000	0.000	0.000	0.000
259	A	370	THR	0	-0.071	-0.077	42.639	0.000	0.000	0.000	0.000	0.000	0.000
260	A	371	ILE	0	0.035	0.032	42.072	0.000	0.000	0.000	0.000	0.000	0.000
261	A	372	LEU	0	-0.027	-0.025	44.858	0.000	0.000	0.000	0.000	0.000	0.000
262	A	373	TYR	0	0.022	0.002	42.091	0.000	0.000	0.000	0.000	0.000	0.000
263	A	374	GLN	0	0.002	-0.007	44.430	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	375	GLY	0	0.018	0.008	45.731	0.000	0.000	0.000	0.000	0.000	0.000
265	A	376	ARG	1	0.938	0.983	40.707	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	377	LYS	1	0.901	0.967	43.309	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	378	TYR	0	-0.017	-0.018	37.736	0.000	0.000	0.000	0.000	0.000	0.000
268	A	379	LYS	1	0.824	0.909	37.875	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	380	ALA	0	-0.009	-0.002	38.155	0.001	0.001	0.000	0.000	0.000	0.000
270	A	381	TYR	0	-0.002	-0.004	31.736	0.000	0.000	0.000	0.000	0.000	0.000
271	A	382	ARG	1	0.956	0.948	37.104	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	383	GLY	0	0.002	0.026	34.235	0.000	0.000	0.000	0.000	0.000	0.000
273	A	384	MET	0	-0.043	-0.012	30.949	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	410	GLY	0	0.060	0.031	34.934	0.000	0.000	0.000	0.000	0.000	0.000
275	A	411	ILE	0	-0.092	-0.050	30.904	0.000	0.000	0.000	0.000	0.000	0.000
276	A	412	GLU	-1	-0.869	-0.943	34.341	0.009	0.009	0.000	0.000	0.000	0.000
277	A	413	GLY	0	0.000	-0.009	34.875	0.001	0.001	0.000	0.000	0.000	0.000
278	A	414	MET	0	-0.021	-0.004	35.220	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	415	VAL	0	-0.031	0.004	32.511	0.001	0.001	0.000	0.000	0.000	0.000
280	A	416	PRO	0	0.008	-0.006	34.078	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	417	TYR	0	-0.031	-0.034	36.606	0.000	0.000	0.000	0.000	0.000	0.000
282	A	418	LYS	1	0.825	0.913	32.473	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	419	GLY	0	0.032	0.031	38.161	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	420	THR	0	-0.045	-0.042	40.740	0.001	0.001	0.000	0.000	0.000	0.000
285	A	421	VAL	0	0.011	-0.023	37.647	0.000	0.000	0.000	0.000	0.000	0.000
286	A	422	LYS	1	0.853	0.920	38.627	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	423	ASP	-1	-0.819	-0.883	40.263	0.002	0.002	0.000	0.000	0.000	0.000
288	A	424	VAL	0	-0.009	-0.002	34.200	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	425	VAL	0	0.001	-0.005	35.466	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	426	HIS	0	0.032	0.030	36.144	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	427	GLN	0	0.013	0.007	32.219	0.000	0.000	0.000	0.000	0.000	0.000
292	A	428	LEU	0	-0.023	-0.015	30.153	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	429	VAL	0	-0.012	-0.009	32.513	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	430	GLY	0	0.018	0.011	34.995	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	431	GLY	0	-0.054	-0.034	32.037	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	432	LEU	0	-0.003	-0.006	29.449	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	433	ARG	1	0.876	0.921	31.684	0.000	0.000	0.000	0.000	0.000	0.000
298	A	434	SER	0	-0.010	0.000	33.404	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	435	GLY	0	0.014	0.005	29.890	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	436	MET	0	-0.031	-0.018	30.659	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	437	GLY	0	0.024	0.015	32.160	0.000	0.000	0.000	0.000	0.000	0.000
302	A	438	TYR	0	-0.054	-0.027	30.962	0.000	0.000	0.000	0.000	0.000	0.000
303	A	439	ILE	0	0.010	0.017	27.098	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	440	GLY	0	0.030	0.027	31.053	0.001	0.001	0.000	0.000	0.000	0.000
305	A	441	ALA	0	-0.067	-0.016	31.252	0.002	0.002	0.000	0.000	0.000	0.000
306	A	442	ARG	1	0.894	0.913	33.402	0.002	0.002	0.000	0.000	0.000	0.000
307	A	443	THR	0	0.019	0.015	34.407	0.001	0.001	0.000	0.000	0.000	0.000
308	A	444	ILE	0	0.072	0.027	28.941	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	445	LYS	1	0.845	0.911	29.494	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	446	GLU	-1	-0.786	-0.883	29.932	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	447	LEU	0	-0.035	-0.020	27.064	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	448	GLN	0	-0.053	-0.021	25.066	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	449	GLU	-1	-0.858	-0.907	25.511	0.008	0.008	0.000	0.000	0.000	0.000
314	A	450	LYS	1	0.817	0.893	27.749	0.004	0.004	0.000	0.000	0.000	0.000
315	A	451	ALA	0	-0.009	0.015	23.290	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	452	VAL	0	0.044	0.032	22.873	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	453	PHE	0	-0.014	-0.018	18.659	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	454	VAL	0	0.000	-0.002	18.972	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	455	LYS	1	0.855	0.931	10.799	0.371	0.371	0.000	0.000	0.000	0.000
320	A	456	ILE	0	-0.025	-0.008	16.600	0.008	0.008	0.000	0.000	0.000	0.000
321	A	457	THR	0	-0.005	-0.005	16.020	-0.007	-0.007	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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