FMO DATABASE

FMODB ID: 82VKY

Calculation Name: 4I36-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I36

Chain ID: D

ChEMBL ID:

UniProt ID: P00512

Base Structure: X-ray

Registration Date: 2023-06-19

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	319
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4357479.485983
FMO2-HF: Nuclear repulsion	4238356.033603
FMO2-HF: Total energy	-119123.45238
FMO2-MP2: Total energy	-119473.165182

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(D:1:MET)

Summations of interaction energy for fragment #1(D: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.
-22.267	-8.625	15.709	-10.026	-19.325	-0.053

Interaction energy analysis for fragmet #1(D:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : 0.014

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	D	3	ARG	1	0.811	0.892	2.971	-1.333	1.862	0.040	-1.734	-1.501	0.003
4	D	4	ILE	0	0.026	0.030	2.864	0.179	0.862	2.812	-1.053	-2.442	0.001
5	D	5	GLY	0	0.017	0.003	5.232	-1.505	-1.494	-0.001	-0.027	0.016	0.000
6	D	6	VAL	0	-0.035	-0.016	8.447	0.299	0.299	0.000	0.000	0.000	0.000
7	D	7	LEU	0	-0.015	0.007	11.271	-0.182	-0.182	0.000	0.000	0.000	0.000
8	D	8	THR	0	0.044	0.033	14.451	-0.008	-0.008	0.000	0.000	0.000	0.000
9	D	9	SER	0	-0.046	-0.021	17.269	-0.043	-0.043	0.000	0.000	0.000	0.000
10	D	10	GLY	0	0.060	0.039	19.005	0.003	0.003	0.000	0.000	0.000	0.000
11	D	11	GLY	0	-0.021	-0.003	22.284	-0.010	-0.010	0.000	0.000	0.000	0.000
12	D	12	ALA	0	0.018	-0.005	23.541	0.021	0.021	0.000	0.000	0.000	0.000
13	D	13	SER	0	0.060	-0.012	22.941	-0.026	-0.026	0.000	0.000	0.000	0.000
14	D	14	PRO	0	0.002	0.010	23.839	0.023	0.023	0.000	0.000	0.000	0.000
15	D	15	GLY	0	0.058	0.025	23.099	0.006	0.006	0.000	0.000	0.000	0.000
16	D	16	MET	0	-0.036	0.007	19.583	0.030	0.030	0.000	0.000	0.000	0.000
17	D	17	ASN	0	0.031	0.006	18.807	0.071	0.071	0.000	0.000	0.000	0.000
18	D	18	ALA	0	-0.017	-0.003	19.429	0.011	0.011	0.000	0.000	0.000	0.000
19	D	19	ALA	0	0.041	0.032	16.081	0.008	0.008	0.000	0.000	0.000	0.000
20	D	20	ILE	0	-0.005	-0.005	14.867	0.082	0.082	0.000	0.000	0.000	0.000
21	D	21	ARG	1	0.956	0.969	14.638	-0.181	-0.181	0.000	0.000	0.000	0.000
22	D	22	SER	0	-0.081	-0.039	15.201	-0.026	-0.026	0.000	0.000	0.000	0.000
23	D	23	VAL	0	0.043	0.019	9.576	-0.014	-0.014	0.000	0.000	0.000	0.000
24	D	24	VAL	0	0.003	-0.003	10.279	0.067	0.067	0.000	0.000	0.000	0.000
25	D	25	ARG	1	0.845	0.913	11.290	-0.237	-0.237	0.000	0.000	0.000	0.000
26	D	26	LYS	1	0.792	0.896	9.898	-0.505	-0.505	0.000	0.000	0.000	0.000
27	D	27	ALA	0	0.041	0.022	6.691	-0.081	-0.081	0.000	0.000	0.000	0.000
28	D	28	ILE	0	0.019	0.012	7.953	-0.468	-0.468	0.000	0.000	0.000	0.000
29	D	29	TYR	0	-0.093	-0.036	10.235	-0.196	-0.196	0.000	0.000	0.000	0.000
30	D	30	HIS	0	0.020	0.009	6.764	0.178	0.178	0.000	0.000	0.000	0.000
31	D	31	GLY	0	-0.007	0.006	6.779	-0.537	-0.537	0.000	0.000	0.000	0.000
32	D	32	VAL	0	-0.056	-0.020	3.268	-0.951	-0.384	0.047	-0.166	-0.448	0.000
33	D	33	GLU	-1	-0.830	-0.913	6.042	0.402	0.402	0.000	0.000	0.000	0.000
34	D	34	VAL	0	0.016	0.001	6.628	0.484	0.484	0.000	0.000	0.000	0.000
35	D	35	TYR	0	-0.018	-0.015	9.105	-0.285	-0.285	0.000	0.000	0.000	0.000
36	D	36	GLY	0	0.011	0.016	11.065	0.215	0.215	0.000	0.000	0.000	0.000
37	D	37	VAL	0	-0.020	-0.016	12.610	-0.080	-0.080	0.000	0.000	0.000	0.000
38	D	38	TYR	0	0.027	0.010	15.388	-0.007	-0.007	0.000	0.000	0.000	0.000
39	D	39	HIS	0	0.029	-0.011	19.102	-0.005	-0.005	0.000	0.000	0.000	0.000
40	D	40	GLY	0	0.065	0.038	17.538	-0.018	-0.018	0.000	0.000	0.000	0.000
41	D	41	TYR	0	0.004	-0.041	13.385	0.015	0.015	0.000	0.000	0.000	0.000
42	D	42	ALA	0	-0.006	0.011	17.901	-0.016	-0.016	0.000	0.000	0.000	0.000
43	D	43	GLY	0	0.036	0.016	19.543	-0.020	-0.020	0.000	0.000	0.000	0.000
44	D	44	LEU	0	-0.027	-0.018	12.569	-0.006	-0.006	0.000	0.000	0.000	0.000
45	D	45	ILE	0	-0.015	0.004	16.700	-0.005	-0.005	0.000	0.000	0.000	0.000
46	D	46	ALA	0	-0.023	-0.009	19.191	-0.027	-0.027	0.000	0.000	0.000	0.000
47	D	47	GLY	0	0.013	0.017	17.475	-0.028	-0.028	0.000	0.000	0.000	0.000
48	D	48	ASN	0	-0.085	-0.033	18.265	-0.035	-0.035	0.000	0.000	0.000	0.000
49	D	49	ILE	0	-0.033	-0.019	12.705	0.057	0.057	0.000	0.000	0.000	0.000
50	D	50	LYS	1	0.846	0.916	15.287	-0.294	-0.294	0.000	0.000	0.000	0.000
51	D	51	LYS	1	0.810	0.906	11.731	0.251	0.251	0.000	0.000	0.000	0.000
52	D	52	LEU	0	-0.047	-0.011	12.926	-0.027	-0.027	0.000	0.000	0.000	0.000
53	D	53	GLU	-1	-0.781	-0.888	13.377	-0.100	-0.100	0.000	0.000	0.000	0.000
54	D	54	VAL	0	0.002	-0.015	15.060	0.056	0.056	0.000	0.000	0.000	0.000
55	D	55	GLY	0	0.008	0.009	16.703	0.017	0.017	0.000	0.000	0.000	0.000
56	D	56	ASP	-1	-0.796	-0.896	17.421	0.179	0.179	0.000	0.000	0.000	0.000
57	D	57	VAL	0	0.001	-0.004	16.163	0.022	0.022	0.000	0.000	0.000	0.000
58	D	58	GLY	0	-0.042	-0.020	19.210	-0.002	-0.002	0.000	0.000	0.000	0.000
59	D	59	ASP	-1	-0.818	-0.897	21.929	0.111	0.111	0.000	0.000	0.000	0.000
60	D	60	ILE	0	0.022	0.004	18.892	-0.001	-0.001	0.000	0.000	0.000	0.000
61	D	61	ILE	0	-0.034	-0.014	22.139	0.015	0.015	0.000	0.000	0.000	0.000
62	D	62	HIS	0	0.003	0.013	23.538	0.017	0.017	0.000	0.000	0.000	0.000
63	D	63	ARG	1	0.838	0.921	25.564	-0.144	-0.144	0.000	0.000	0.000	0.000
64	D	64	GLY	0	0.087	0.054	25.775	0.018	0.018	0.000	0.000	0.000	0.000
65	D	65	GLY	0	-0.012	-0.010	25.586	-0.001	-0.001	0.000	0.000	0.000	0.000
66	D	66	THR	0	-0.014	-0.028	19.926	0.015	0.015	0.000	0.000	0.000	0.000
67	D	67	ILE	0	0.015	0.005	18.802	-0.015	-0.015	0.000	0.000	0.000	0.000
68	D	68	LEU	0	-0.035	0.002	15.653	-0.005	-0.005	0.000	0.000	0.000	0.000
69	D	69	TYR	0	-0.016	-0.013	19.947	-0.005	-0.005	0.000	0.000	0.000	0.000
70	D	70	THR	0	-0.008	-0.019	20.856	0.043	0.043	0.000	0.000	0.000	0.000
71	D	71	ALA	0	0.018	0.001	22.015	-0.032	-0.032	0.000	0.000	0.000	0.000
72	D	72	ARG	1	0.942	0.978	22.328	-0.157	-0.157	0.000	0.000	0.000	0.000
73	D	73	CYS	0	-0.009	0.015	20.304	-0.013	-0.013	0.000	0.000	0.000	0.000
74	D	74	PRO	0	0.027	0.018	21.961	0.017	0.017	0.000	0.000	0.000	0.000
75	D	75	GLU	-1	-0.733	-0.869	22.709	0.208	0.208	0.000	0.000	0.000	0.000
76	D	76	PHE	0	0.036	0.006	13.534	-0.012	-0.012	0.000	0.000	0.000	0.000
77	D	77	LYS	1	0.801	0.909	18.923	-0.291	-0.291	0.000	0.000	0.000	0.000
78	D	78	THR	0	-0.024	-0.010	21.466	-0.017	-0.017	0.000	0.000	0.000	0.000
79	D	79	GLU	-1	-0.750	-0.887	19.395	0.223	0.223	0.000	0.000	0.000	0.000
80	D	80	GLU	-1	-0.854	-0.909	19.608	0.165	0.165	0.000	0.000	0.000	0.000
81	D	81	GLY	0	0.040	0.008	20.321	0.008	0.008	0.000	0.000	0.000	0.000
82	D	82	GLN	0	-0.014	-0.026	15.891	0.023	0.023	0.000	0.000	0.000	0.000
83	D	83	LYS	1	0.829	0.931	15.359	-0.168	-0.168	0.000	0.000	0.000	0.000
84	D	84	LYS	1	0.921	0.948	15.980	-0.153	-0.153	0.000	0.000	0.000	0.000
85	D	85	GLY	0	-0.007	-0.004	15.145	0.013	0.013	0.000	0.000	0.000	0.000
86	D	86	ILE	0	0.002	0.002	10.754	0.080	0.080	0.000	0.000	0.000	0.000
87	D	87	GLU	-1	-0.957	-0.987	12.325	0.212	0.212	0.000	0.000	0.000	0.000
88	D	88	GLN	0	-0.001	-0.008	14.757	-0.023	-0.023	0.000	0.000	0.000	0.000
89	D	89	LEU	0	-0.028	-0.008	9.069	-0.004	-0.004	0.000	0.000	0.000	0.000
90	D	90	LYS	1	0.965	0.978	10.430	-0.183	-0.183	0.000	0.000	0.000	0.000
91	D	91	LYS	1	0.879	0.949	11.650	-0.262	-0.262	0.000	0.000	0.000	0.000
92	D	92	HIS	0	-0.013	-0.005	11.550	-0.143	-0.143	0.000	0.000	0.000	0.000
93	D	93	GLY	0	-0.004	0.008	8.923	-0.067	-0.067	0.000	0.000	0.000	0.000
94	D	94	ILE	0	-0.046	-0.016	6.062	-0.176	-0.176	0.000	0.000	0.000	0.000
95	D	95	GLU	-1	-0.795	-0.902	2.334	-9.809	-5.955	5.205	-4.039	-5.020	-0.036
96	D	96	GLY	0	0.056	0.023	2.831	-1.868	-0.338	1.419	-1.077	-1.872	-0.008
97	D	97	LEU	0	-0.072	-0.027	3.840	-0.138	-0.411	0.002	0.500	-0.229	0.000
98	D	98	VAL	0	0.040	0.028	6.876	-0.326	-0.326	0.000	0.000	0.000	0.000
99	D	99	VAL	0	-0.016	-0.024	8.961	-0.159	-0.159	0.000	0.000	0.000	0.000
100	D	100	ILE	0	-0.014	-0.005	12.229	-0.065	-0.065	0.000	0.000	0.000	0.000
101	D	101	GLY	0	0.040	-0.005	15.463	-0.035	-0.035	0.000	0.000	0.000	0.000
102	D	102	GLY	0	0.066	0.050	18.405	-0.005	-0.005	0.000	0.000	0.000	0.000
103	D	103	ASP	-1	-0.764	-0.865	18.991	0.300	0.300	0.000	0.000	0.000	0.000
104	D	104	GLY	0	-0.039	-0.030	19.349	0.016	0.016	0.000	0.000	0.000	0.000
105	D	105	SER	0	-0.114	-0.072	16.356	0.036	0.036	0.000	0.000	0.000	0.000
106	D	106	TYR	0	0.125	0.055	14.778	0.069	0.069	0.000	0.000	0.000	0.000
107	D	107	GLN	0	0.055	0.019	14.970	0.021	0.021	0.000	0.000	0.000	0.000
108	D	108	GLY	0	-0.043	-0.015	15.430	-0.016	-0.016	0.000	0.000	0.000	0.000
109	D	109	ALA	0	0.030	0.004	10.864	0.019	0.019	0.000	0.000	0.000	0.000
110	D	110	LYS	1	0.932	0.962	11.014	-0.259	-0.259	0.000	0.000	0.000	0.000
111	D	111	LYS	1	0.854	0.938	13.075	-0.249	-0.249	0.000	0.000	0.000	0.000
112	D	112	LEU	0	-0.025	-0.016	9.439	-0.023	-0.023	0.000	0.000	0.000	0.000
113	D	113	THR	0	-0.040	-0.016	7.686	-0.021	-0.021	0.000	0.000	0.000	0.000
114	D	114	GLU	-1	-0.840	-0.912	10.088	0.186	0.186	0.000	0.000	0.000	0.000
115	D	115	HIS	0	-0.084	-0.041	12.742	-0.054	-0.054	0.000	0.000	0.000	0.000
116	D	116	GLY	0	0.007	0.007	9.840	-0.003	-0.003	0.000	0.000	0.000	0.000
117	D	117	PHE	0	-0.036	-0.018	6.564	-0.112	-0.112	0.000	0.000	0.000	0.000
118	D	118	PRO	0	0.025	0.009	2.463	-0.473	-0.178	1.533	-0.412	-1.417	0.000
119	D	119	CYS	0	-0.081	-0.032	4.380	0.591	0.709	-0.001	-0.006	-0.110	0.000
120	D	120	VAL	0	0.042	0.018	6.033	-0.220	-0.220	0.000	0.000	0.000	0.000
121	D	121	GLY	0	-0.013	0.007	8.488	0.097	0.097	0.000	0.000	0.000	0.000
122	D	122	VAL	0	0.016	-0.012	12.042	-0.010	-0.010	0.000	0.000	0.000	0.000
123	D	123	PRO	0	0.046	0.029	14.568	-0.016	-0.016	0.000	0.000	0.000	0.000
124	D	124	GLY	0	-0.017	-0.014	18.334	-0.021	-0.021	0.000	0.000	0.000	0.000
125	D	125	THR	0	-0.037	-0.050	19.936	-0.001	-0.001	0.000	0.000	0.000	0.000
126	D	126	ILE	0	-0.001	0.008	23.520	0.000	0.000	0.000	0.000	0.000	0.000
127	D	127	ASP	-1	-0.821	-0.888	26.637	0.196	0.196	0.000	0.000	0.000	0.000
128	D	128	ASN	0	-0.032	-0.027	25.817	0.004	0.004	0.000	0.000	0.000	0.000
129	D	129	ASP	-1	-0.847	-0.919	25.231	0.227	0.227	0.000	0.000	0.000	0.000
130	D	130	ILE	0	-0.078	-0.024	19.188	0.005	0.005	0.000	0.000	0.000	0.000
131	D	131	PRO	0	0.021	0.012	21.041	0.003	0.003	0.000	0.000	0.000	0.000
132	D	132	GLY	0	0.042	0.014	19.235	0.030	0.030	0.000	0.000	0.000	0.000
133	D	133	THR	0	-0.068	-0.061	19.766	0.020	0.020	0.000	0.000	0.000	0.000
134	D	134	ASP	-1	-0.779	-0.873	21.735	0.176	0.176	0.000	0.000	0.000	0.000
135	D	135	PHE	0	-0.025	-0.013	23.837	-0.014	-0.014	0.000	0.000	0.000	0.000
136	D	136	THR	0	-0.019	0.000	22.024	0.023	0.023	0.000	0.000	0.000	0.000
137	D	137	ILE	0	-0.065	-0.030	18.215	-0.018	-0.018	0.000	0.000	0.000	0.000
138	D	138	GLY	0	0.017	0.020	22.433	0.009	0.009	0.000	0.000	0.000	0.000
139	D	139	PHE	0	0.028	0.018	25.791	-0.019	-0.019	0.000	0.000	0.000	0.000
140	D	140	ASP	-1	-0.766	-0.855	27.958	0.136	0.136	0.000	0.000	0.000	0.000
141	D	141	THR	0	-0.042	-0.051	28.267	-0.014	-0.014	0.000	0.000	0.000	0.000
142	D	142	ALA	0	0.021	0.028	30.029	-0.012	-0.012	0.000	0.000	0.000	0.000
143	D	143	LEU	0	-0.029	-0.010	31.821	-0.012	-0.012	0.000	0.000	0.000	0.000
144	D	144	ASN	0	-0.045	-0.043	33.170	-0.016	-0.016	0.000	0.000	0.000	0.000
145	D	145	THR	0	-0.045	-0.034	33.580	-0.008	-0.008	0.000	0.000	0.000	0.000
146	D	146	VAL	0	-0.024	-0.010	35.670	-0.006	-0.006	0.000	0.000	0.000	0.000
147	D	147	ILE	0	0.004	-0.003	38.051	-0.006	-0.006	0.000	0.000	0.000	0.000
148	D	148	ASP	-1	-0.851	-0.899	39.316	0.085	0.085	0.000	0.000	0.000	0.000
149	D	149	ALA	0	-0.008	-0.006	40.943	-0.005	-0.005	0.000	0.000	0.000	0.000
150	D	150	ILE	0	-0.037	-0.020	41.288	-0.005	-0.005	0.000	0.000	0.000	0.000
151	D	151	ASP	-1	-0.880	-0.952	44.012	0.074	0.074	0.000	0.000	0.000	0.000
152	D	152	LYS	1	0.799	0.888	42.861	-0.086	-0.086	0.000	0.000	0.000	0.000
153	D	153	ILE	0	-0.025	-0.004	45.958	-0.003	-0.003	0.000	0.000	0.000	0.000
154	D	154	ARG	1	0.795	0.888	46.545	-0.073	-0.073	0.000	0.000	0.000	0.000
155	D	155	ASP	-1	-0.885	-0.930	50.074	0.057	0.057	0.000	0.000	0.000	0.000
156	D	156	THR	0	-0.019	-0.001	52.210	-0.002	-0.002	0.000	0.000	0.000	0.000
157	D	157	ALA	0	-0.062	-0.032	54.107	0.000	0.000	0.000	0.000	0.000	0.000
158	D	158	THR	0	-0.019	-0.024	56.530	-0.002	-0.002	0.000	0.000	0.000	0.000
159	D	159	SER	0	-0.030	-0.028	59.001	0.000	0.000	0.000	0.000	0.000	0.000
160	D	160	HIS	0	-0.058	-0.034	61.339	-0.001	-0.001	0.000	0.000	0.000	0.000
161	D	161	GLU	-1	-0.791	-0.868	56.407	0.051	0.051	0.000	0.000	0.000	0.000
162	D	162	ARG	1	0.867	0.945	55.405	-0.050	-0.050	0.000	0.000	0.000	0.000
163	D	163	THR	0	-0.021	-0.020	53.308	0.001	0.001	0.000	0.000	0.000	0.000
164	D	164	TYR	0	0.032	0.018	48.935	0.001	0.001	0.000	0.000	0.000	0.000
165	D	165	VAL	0	-0.013	0.001	46.037	0.001	0.001	0.000	0.000	0.000	0.000
166	D	166	ILE	0	-0.002	-0.011	41.604	0.000	0.000	0.000	0.000	0.000	0.000
167	D	167	GLU	-1	-0.805	-0.872	39.953	0.099	0.099	0.000	0.000	0.000	0.000
168	D	168	VAL	0	-0.033	-0.021	36.830	0.002	0.002	0.000	0.000	0.000	0.000
169	D	169	MET	0	-0.040	-0.026	32.153	0.003	0.003	0.000	0.000	0.000	0.000
170	D	170	GLY	0	0.062	0.027	31.956	-0.003	-0.003	0.000	0.000	0.000	0.000
171	D	171	ARG	1	0.773	0.877	31.636	-0.127	-0.127	0.000	0.000	0.000	0.000
172	D	172	HIS	0	0.006	-0.010	29.070	-0.013	-0.013	0.000	0.000	0.000	0.000
173	D	173	ALA	0	0.008	0.015	30.005	-0.003	-0.003	0.000	0.000	0.000	0.000
174	D	174	GLY	0	0.011	-0.013	32.113	-0.002	-0.002	0.000	0.000	0.000	0.000
175	D	175	ASP	-1	-0.856	-0.911	30.648	0.153	0.153	0.000	0.000	0.000	0.000
176	D	176	ILE	0	0.040	0.018	30.553	-0.005	-0.005	0.000	0.000	0.000	0.000
177	D	177	ALA	0	0.050	0.044	33.765	-0.006	-0.006	0.000	0.000	0.000	0.000
178	D	178	LEU	0	-0.024	-0.005	34.997	-0.006	-0.006	0.000	0.000	0.000	0.000
179	D	179	TRP	0	0.026	-0.001	31.905	-0.007	-0.007	0.000	0.000	0.000	0.000
180	D	180	SER	0	-0.014	-0.031	36.309	-0.007	-0.007	0.000	0.000	0.000	0.000
181	D	181	GLY	0	0.033	0.006	37.994	-0.005	-0.005	0.000	0.000	0.000	0.000
182	D	182	LEU	0	-0.043	-0.016	38.439	-0.006	-0.006	0.000	0.000	0.000	0.000
183	D	183	ALA	0	-0.033	-0.017	38.272	-0.004	-0.004	0.000	0.000	0.000	0.000
184	D	184	GLY	0	0.056	0.034	40.382	-0.003	-0.003	0.000	0.000	0.000	0.000
185	D	185	GLY	0	-0.036	0.001	42.723	-0.004	-0.004	0.000	0.000	0.000	0.000
186	D	186	ALA	0	-0.012	-0.008	44.250	-0.004	-0.004	0.000	0.000	0.000	0.000
187	D	187	GLU	-1	-0.791	-0.862	46.064	0.057	0.057	0.000	0.000	0.000	0.000
188	D	188	THR	0	-0.034	-0.034	46.385	-0.002	-0.002	0.000	0.000	0.000	0.000
189	D	189	ILE	0	0.016	0.027	40.026	0.001	0.001	0.000	0.000	0.000	0.000
190	D	190	LEU	0	-0.033	0.006	42.406	-0.001	-0.001	0.000	0.000	0.000	0.000
191	D	191	ILE	0	0.011	-0.002	37.314	0.005	0.005	0.000	0.000	0.000	0.000
192	D	192	PRO	0	0.000	-0.008	35.016	-0.005	-0.005	0.000	0.000	0.000	0.000
193	D	193	GLU	-1	-0.790	-0.899	33.521	0.127	0.127	0.000	0.000	0.000	0.000
194	D	194	ALA	0	-0.052	-0.026	37.398	-0.003	-0.003	0.000	0.000	0.000	0.000
195	D	195	ASP	-1	-0.906	-0.938	41.115	0.078	0.078	0.000	0.000	0.000	0.000
196	D	196	TYR	0	-0.026	-0.026	44.351	-0.002	-0.002	0.000	0.000	0.000	0.000
197	D	197	ASP	-1	-0.783	-0.877	47.053	0.056	0.056	0.000	0.000	0.000	0.000
198	D	198	MET	0	0.012	0.001	50.529	0.001	0.001	0.000	0.000	0.000	0.000
199	D	199	ASN	0	-0.038	-0.027	51.791	-0.003	-0.003	0.000	0.000	0.000	0.000
200	D	200	ASP	-1	-0.792	-0.880	51.063	0.060	0.060	0.000	0.000	0.000	0.000
201	D	201	VAL	0	-0.035	-0.011	49.024	0.000	0.000	0.000	0.000	0.000	0.000
202	D	202	ILE	0	0.035	0.017	52.061	-0.001	-0.001	0.000	0.000	0.000	0.000
203	D	203	ALA	0	-0.010	-0.005	55.484	-0.002	-0.002	0.000	0.000	0.000	0.000
204	D	204	ARG	1	0.717	0.828	50.540	-0.065	-0.065	0.000	0.000	0.000	0.000
205	D	205	LEU	0	0.016	0.015	53.526	-0.001	-0.001	0.000	0.000	0.000	0.000
206	D	206	LYS	1	0.843	0.925	55.379	-0.047	-0.047	0.000	0.000	0.000	0.000
207	D	207	ARG	1	0.913	0.980	54.334	-0.053	-0.053	0.000	0.000	0.000	0.000
208	D	208	GLY	0	-0.001	0.006	56.420	-0.001	-0.001	0.000	0.000	0.000	0.000
209	D	209	HIS	0	-0.023	-0.018	57.365	0.000	0.000	0.000	0.000	0.000	0.000
210	D	210	GLU	-1	-0.853	-0.947	59.879	0.041	0.041	0.000	0.000	0.000	0.000
211	D	211	ARG	1	0.824	0.922	55.078	-0.051	-0.051	0.000	0.000	0.000	0.000
212	D	212	GLY	0	0.018	0.012	61.172	0.000	0.000	0.000	0.000	0.000	0.000
213	D	213	LYS	1	0.771	0.869	51.431	-0.058	-0.058	0.000	0.000	0.000	0.000
214	D	214	LYS	1	0.953	0.963	55.660	-0.047	-0.047	0.000	0.000	0.000	0.000
215	D	215	HIS	0	-0.008	0.007	51.932	0.001	0.001	0.000	0.000	0.000	0.000
216	D	216	SER	0	-0.049	-0.028	52.184	0.000	0.000	0.000	0.000	0.000	0.000
217	D	217	ILE	0	0.040	0.017	46.188	0.000	0.000	0.000	0.000	0.000	0.000
218	D	218	ILE	0	-0.023	-0.009	46.327	0.001	0.001	0.000	0.000	0.000	0.000
219	D	219	ILE	0	0.021	0.014	40.046	0.001	0.001	0.000	0.000	0.000	0.000
220	D	220	VAL	0	0.016	-0.001	41.706	-0.001	-0.001	0.000	0.000	0.000	0.000
221	D	221	ALA	0	0.052	0.030	36.518	0.003	0.003	0.000	0.000	0.000	0.000
222	D	222	GLU	-1	-0.792	-0.897	33.793	0.139	0.139	0.000	0.000	0.000	0.000
223	D	223	GLY	0	-0.046	-0.020	36.812	-0.002	-0.002	0.000	0.000	0.000	0.000
224	D	224	VAL	0	-0.039	0.000	37.612	-0.003	-0.003	0.000	0.000	0.000	0.000
225	D	225	GLY	0	0.016	0.007	41.075	-0.005	-0.005	0.000	0.000	0.000	0.000
226	D	226	SER	0	-0.059	-0.043	42.406	0.001	0.001	0.000	0.000	0.000	0.000
227	D	227	GLY	0	0.035	-0.008	43.707	-0.003	-0.003	0.000	0.000	0.000	0.000
228	D	228	VAL	0	-0.005	-0.013	45.478	-0.004	-0.004	0.000	0.000	0.000	0.000
229	D	229	ASP	-1	-0.860	-0.902	47.343	0.065	0.065	0.000	0.000	0.000	0.000
230	D	230	PHE	0	0.042	0.017	44.243	-0.003	-0.003	0.000	0.000	0.000	0.000
231	D	231	GLY	0	0.011	0.006	49.329	-0.003	-0.003	0.000	0.000	0.000	0.000
232	D	232	ARG	1	0.858	0.914	50.021	-0.068	-0.068	0.000	0.000	0.000	0.000
233	D	233	GLN	0	-0.015	-0.016	49.440	-0.003	-0.003	0.000	0.000	0.000	0.000
234	D	234	ILE	0	0.010	0.001	50.478	-0.002	-0.002	0.000	0.000	0.000	0.000
235	D	235	GLN	0	0.039	0.041	54.598	-0.001	-0.001	0.000	0.000	0.000	0.000
236	D	236	GLU	-1	-0.942	-0.969	57.222	0.045	0.045	0.000	0.000	0.000	0.000
237	D	237	ALA	0	-0.037	-0.013	57.133	-0.002	-0.002	0.000	0.000	0.000	0.000
238	D	238	THR	0	-0.095	-0.073	57.269	-0.001	-0.001	0.000	0.000	0.000	0.000
239	D	239	GLY	0	0.037	0.028	60.129	-0.002	-0.002	0.000	0.000	0.000	0.000
240	D	240	PHE	0	-0.017	-0.011	58.014	-0.001	-0.001	0.000	0.000	0.000	0.000
241	D	241	GLU	-1	-0.796	-0.877	58.174	0.049	0.049	0.000	0.000	0.000	0.000
242	D	242	THR	0	-0.043	-0.020	52.271	0.001	0.001	0.000	0.000	0.000	0.000
243	D	243	ARG	1	0.721	0.841	51.963	-0.053	-0.053	0.000	0.000	0.000	0.000
244	D	244	VAL	0	0.031	0.004	46.706	0.002	0.002	0.000	0.000	0.000	0.000
245	D	245	THR	0	-0.033	-0.011	42.946	-0.001	-0.001	0.000	0.000	0.000	0.000
246	D	246	VAL	0	0.026	0.012	40.538	0.002	0.002	0.000	0.000	0.000	0.000
247	D	247	LEU	0	0.022	0.024	38.069	0.001	0.001	0.000	0.000	0.000	0.000
248	D	248	GLY	0	0.034	0.018	36.711	0.003	0.003	0.000	0.000	0.000	0.000
249	D	249	HIS	0	0.020	-0.020	32.174	0.002	0.002	0.000	0.000	0.000	0.000
250	D	250	VAL	0	0.023	0.031	32.783	0.010	0.010	0.000	0.000	0.000	0.000
251	D	251	GLN	0	0.036	0.013	32.954	0.003	0.003	0.000	0.000	0.000	0.000
252	D	252	ARG	1	0.846	0.905	27.823	-0.190	-0.190	0.000	0.000	0.000	0.000
253	D	253	GLY	0	-0.042	-0.009	28.763	0.014	0.014	0.000	0.000	0.000	0.000
254	D	254	GLY	0	0.045	0.021	31.075	-0.001	-0.001	0.000	0.000	0.000	0.000
255	D	255	SER	0	-0.076	-0.066	29.511	0.013	0.013	0.000	0.000	0.000	0.000
256	D	256	PRO	0	0.001	0.004	25.361	-0.005	-0.005	0.000	0.000	0.000	0.000
257	D	257	THR	0	0.037	-0.010	28.174	-0.006	-0.006	0.000	0.000	0.000	0.000
258	D	258	ALA	0	-0.003	-0.014	27.869	0.013	0.013	0.000	0.000	0.000	0.000
259	D	259	PHE	0	0.026	0.023	26.069	0.011	0.011	0.000	0.000	0.000	0.000
260	D	260	ASP	-1	-0.676	-0.809	24.646	0.239	0.239	0.000	0.000	0.000	0.000
261	D	261	ARG	1	0.816	0.901	23.111	-0.131	-0.131	0.000	0.000	0.000	0.000
262	D	262	VAL	0	0.002	0.013	22.221	0.027	0.027	0.000	0.000	0.000	0.000
263	D	263	LEU	0	0.016	0.017	20.848	0.025	0.025	0.000	0.000	0.000	0.000
264	D	264	ALA	0	0.019	-0.002	18.911	0.042	0.042	0.000	0.000	0.000	0.000
265	D	265	SER	0	-0.075	-0.053	17.533	0.064	0.064	0.000	0.000	0.000	0.000
266	D	266	ARG	1	0.902	0.963	16.877	-0.184	-0.184	0.000	0.000	0.000	0.000
267	D	267	LEU	0	0.016	0.017	15.492	0.047	0.047	0.000	0.000	0.000	0.000
268	D	268	GLY	0	0.011	-0.001	13.456	0.105	0.105	0.000	0.000	0.000	0.000
269	D	269	ALA	0	-0.016	-0.013	11.993	0.183	0.183	0.000	0.000	0.000	0.000
270	D	270	ARG	1	0.939	0.956	11.378	-0.294	-0.294	0.000	0.000	0.000	0.000
271	D	271	ALA	0	0.004	-0.001	9.388	0.080	0.080	0.000	0.000	0.000	0.000
272	D	272	VAL	0	-0.029	-0.009	6.423	0.410	0.410	0.000	0.000	0.000	0.000
273	D	273	GLU	-1	-0.853	-0.920	6.620	1.158	1.158	0.000	0.000	0.000	0.000
274	D	274	LEU	0	0.004	0.002	7.249	0.135	0.135	0.000	0.000	0.000	0.000
275	D	275	LEU	0	-0.020	0.005	2.475	-1.594	-0.555	1.340	-0.385	-1.994	0.001
276	D	276	LEU	0	-0.018	-0.010	2.351	-4.708	-2.465	3.315	-1.597	-3.960	-0.014
277	D	277	GLU	-1	-0.892	-0.914	4.437	-0.181	-0.044	0.000	-0.007	-0.129	0.000
278	D	278	GLY	0	-0.004	-0.004	3.879	-0.308	-0.194	0.000	-0.015	-0.100	0.000
279	D	279	LYS	1	0.748	0.859	4.807	-0.659	-0.602	-0.001	-0.001	-0.055	0.000
280	D	280	GLY	0	0.016	-0.012	4.621	-0.097	-0.025	-0.001	-0.007	-0.064	0.000
281	D	281	GLY	0	0.025	0.023	6.578	-0.046	-0.046	0.000	0.000	0.000	0.000
282	D	282	ARG	1	0.831	0.933	9.100	-0.413	-0.413	0.000	0.000	0.000	0.000
283	D	283	CYS	0	-0.022	-0.013	10.948	0.081	0.081	0.000	0.000	0.000	0.000
284	D	284	VAL	0	-0.016	-0.005	11.734	-0.060	-0.060	0.000	0.000	0.000	0.000
285	D	285	GLY	0	0.036	0.005	14.412	-0.017	-0.017	0.000	0.000	0.000	0.000
286	D	286	ILE	0	-0.081	-0.037	18.156	0.003	0.003	0.000	0.000	0.000	0.000
287	D	287	GLN	0	0.009	0.002	21.279	0.002	0.002	0.000	0.000	0.000	0.000
288	D	288	ASN	0	0.014	0.010	23.826	-0.013	-0.013	0.000	0.000	0.000	0.000
289	D	289	ASN	0	-0.016	-0.019	25.560	0.003	0.003	0.000	0.000	0.000	0.000
290	D	290	GLN	0	-0.018	-0.009	22.747	0.003	0.003	0.000	0.000	0.000	0.000
291	D	291	LEU	0	-0.043	-0.025	17.665	0.007	0.007	0.000	0.000	0.000	0.000
292	D	292	VAL	0	0.010	0.009	17.631	-0.014	-0.014	0.000	0.000	0.000	0.000
293	D	293	ASP	-1	-0.813	-0.903	13.005	0.501	0.501	0.000	0.000	0.000	0.000
294	D	294	HIS	0	0.002	0.026	14.939	-0.048	-0.048	0.000	0.000	0.000	0.000
295	D	295	ASP	-1	-0.827	-0.920	13.689	0.346	0.346	0.000	0.000	0.000	0.000
296	D	296	ILE	0	-0.043	-0.026	11.377	-0.016	-0.016	0.000	0.000	0.000	0.000
297	D	297	ALA	0	-0.027	-0.028	15.283	-0.020	-0.020	0.000	0.000	0.000	0.000
298	D	298	GLU	-1	-0.922	-0.964	17.672	0.201	0.201	0.000	0.000	0.000	0.000
299	D	299	ALA	0	0.016	0.006	17.937	-0.013	-0.013	0.000	0.000	0.000	0.000
300	D	300	LEU	0	-0.050	-0.041	18.133	-0.012	-0.012	0.000	0.000	0.000	0.000
301	D	301	ALA	0	-0.031	0.012	21.001	-0.015	-0.015	0.000	0.000	0.000	0.000
302	D	302	ASN	0	-0.099	-0.049	23.356	-0.013	-0.013	0.000	0.000	0.000	0.000
303	D	303	LYS	1	0.950	0.975	25.007	-0.112	-0.112	0.000	0.000	0.000	0.000
304	D	304	HIS	0	0.035	0.008	26.848	0.005	0.005	0.000	0.000	0.000	0.000
305	D	305	THR	0	-0.075	-0.057	28.121	-0.013	-0.013	0.000	0.000	0.000	0.000
306	D	306	ILE	0	0.028	0.042	31.033	0.004	0.004	0.000	0.000	0.000	0.000
307	D	307	ASP	-1	-0.814	-0.900	33.306	0.103	0.103	0.000	0.000	0.000	0.000
308	D	308	GLN	0	0.037	-0.004	34.981	-0.001	-0.001	0.000	0.000	0.000	0.000
309	D	309	ARG	1	0.795	0.864	38.107	-0.081	-0.081	0.000	0.000	0.000	0.000
310	D	310	MET	0	-0.011	-0.008	35.315	-0.004	-0.004	0.000	0.000	0.000	0.000
311	D	311	TYR	0	0.044	0.001	38.956	-0.005	-0.005	0.000	0.000	0.000	0.000
312	D	312	ALA	0	-0.054	-0.012	40.552	-0.004	-0.004	0.000	0.000	0.000	0.000
313	D	313	LEU	0	0.037	0.015	41.338	-0.003	-0.003	0.000	0.000	0.000	0.000
314	D	314	SER	0	-0.033	-0.029	41.845	-0.003	-0.003	0.000	0.000	0.000	0.000
315	D	315	LYS	1	0.859	0.932	43.663	-0.082	-0.082	0.000	0.000	0.000	0.000
316	D	316	GLU	-1	-0.816	-0.865	46.315	0.065	0.065	0.000	0.000	0.000	0.000
317	D	317	LEU	0	-0.017	-0.009	44.534	-0.003	-0.003	0.000	0.000	0.000	0.000
318	D	318	SER	0	-0.045	-0.007	47.668	-0.003	-0.003	0.000	0.000	0.000	0.000
319	D	319	ILE	0	-0.057	-0.015	49.475	-0.005	-0.005	0.000	0.000	0.000	0.000

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