FMO DATABASE

FMODB ID: M93KZ

Calculation Name: 4DUP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DUP

Chain ID: A

ChEMBL ID:

UniProt ID: Q2KB38

Base Structure: X-ray

Registration Date: 2023-09-26

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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4655509.743561
FMO2-HF: Nuclear repulsion	4532943.857992
FMO2-HF: Total energy	-122565.885569
FMO2-MP2: Total energy	-122921.550221

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.
-5.331	-3.148	0.062	-1.152	-1.093	0.004

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 : -0.002 / 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	-0.018	-0.006	3.245	-4.803	-2.620	0.062	-1.152	-1.093	0.004
4	A	4	PRO	0	-0.022	-0.018	5.287	0.366	0.366	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.046	0.036	7.205	0.076	0.076	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.990	-1.005	10.046	0.060	0.060	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.092	0.004	11.425	-0.078	-0.078	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.800	0.871	13.918	0.159	0.159	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.026	-0.027	16.598	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.009	0.001	19.733	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.887	-0.936	23.443	-0.046	-0.046	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.041	-0.040	25.701	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.903	0.963	29.464	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.004	-0.013	31.483	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.001	0.011	33.786	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.031	0.010	35.914	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.043	0.025	36.636	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.000	-0.016	33.488	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.944	-0.976	32.014	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.024	-0.001	32.240	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.048	0.006	27.817	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.039	-0.019	25.152	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.010	0.013	19.915	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.035	0.030	21.337	0.016	0.016	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.935	0.946	14.369	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.947	0.990	16.740	0.114	0.114	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.057	0.018	14.535	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.011	0.003	9.930	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.034	-0.005	13.918	0.038	0.038	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.006	-0.008	13.966	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.023	-0.013	15.253	0.029	0.029	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.023	0.015	16.372	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.917	-0.981	19.143	-0.172	-0.172	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.032	-0.017	21.320	0.011	0.011	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.911	-0.946	19.770	-0.193	-0.193	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.035	0.016	16.778	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.016	-0.018	12.748	0.033	0.033	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.009	-0.006	14.873	-0.076	-0.076	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.916	0.963	9.946	0.802	0.802	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.004	-0.007	13.818	0.017	0.017	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.901	-0.962	16.182	-0.342	-0.342	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.032	-0.015	18.061	0.038	0.038	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.010	-0.007	19.903	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.020	0.013	23.532	0.013	0.013	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.035	-0.012	27.286	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.042	-0.047	29.636	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.998	0.995	32.650	0.051	0.051	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.052	0.005	33.661	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.725	-0.841	29.770	-0.094	-0.094	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.032	-0.009	32.156	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.018	-0.007	34.938	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.071	0.045	29.756	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.771	0.838	31.900	0.046	0.046	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.074	-0.049	33.599	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.029	0.015	36.184	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.076	-0.026	37.569	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.028	-0.022	37.112	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.019	0.021	35.482	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.030	-0.009	31.197	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.037	0.007	32.540	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.970	0.973	32.542	0.056	0.056	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.975	-0.985	30.966	-0.091	-0.091	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.006	0.027	28.403	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.006	0.009	23.929	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.009	-0.022	25.570	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.054	-0.017	22.299	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.016	0.015	25.478	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.066	0.022	24.984	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.014	-0.015	26.339	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.717	-0.820	26.028	-0.129	-0.129	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.023	-0.027	18.983	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.018	-0.011	21.549	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.033	0.010	17.524	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.843	-0.904	12.275	-0.756	-0.756	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.008	0.033	13.797	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.036	-0.020	9.817	-0.125	-0.125	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.016	0.005	9.905	-0.122	-0.122	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.032	-0.007	12.198	0.053	0.053	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.030	0.035	14.239	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.040	-0.044	16.212	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.018	0.004	17.882	0.016	0.016	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.048	0.011	18.588	0.023	0.023	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.009	-0.021	19.402	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.034	-0.022	21.307	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	TYR	0	0.024	0.021	18.468	0.015	0.015	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.009	0.004	14.202	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.026	-0.022	8.608	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.002	-0.006	12.040	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.884	-0.935	12.974	-0.394	-0.394	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.798	0.892	15.238	0.442	0.442	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.001	-0.011	19.031	0.032	0.032	0.000	0.000	0.000	0.000
92	A	92	CYS	0	-0.028	-0.020	21.347	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.051	0.015	23.957	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.025	0.006	25.477	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.031	0.019	24.076	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.036	0.019	25.789	0.015	0.015	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.008	-0.024	26.669	0.007	0.007	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.015	-0.025	22.639	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.008	-0.003	21.289	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.038	-0.019	21.468	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.019	-0.019	17.864	0.019	0.019	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.779	-0.851	13.210	-0.219	-0.219	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.015	-0.010	8.952	-0.141	-0.141	0.000	0.000	0.000	0.000
104	A	104	CYS	0	-0.058	-0.027	14.989	0.062	0.062	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.025	0.024	18.148	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.002	0.011	19.925	0.023	0.023	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.024	0.015	21.729	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.083	0.039	22.824	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.071	-0.041	23.909	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.056	-0.063	26.073	0.019	0.019	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.033	0.002	21.558	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.026	-0.002	24.512	0.012	0.012	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.017	0.036	23.419	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.008	-0.018	20.966	0.014	0.014	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.039	0.041	25.519	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	LYS	1	1.012	0.989	27.938	0.126	0.126	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.109	-0.067	28.065	0.012	0.012	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.001	0.000	27.254	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.825	-0.924	24.290	-0.154	-0.154	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.082	0.030	20.966	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.002	0.018	22.967	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.919	0.957	25.455	0.116	0.116	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.056	0.031	24.528	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.011	-0.013	23.739	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.063	-0.038	25.783	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.017	0.006	28.826	0.010	0.010	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.002	0.010	26.931	0.009	0.009	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.856	-0.940	30.255	-0.095	-0.095	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.087	-0.059	32.179	0.005	0.005	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.057	0.019	33.428	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.034	0.006	29.850	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.061	-0.034	35.166	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.007	-0.009	37.706	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	TRP	0	0.032	0.031	37.819	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.012	-0.004	38.649	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.044	0.001	40.504	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.013	0.001	43.203	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.031	0.024	42.375	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	GLN	0	0.040	0.002	38.877	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.100	-0.042	43.574	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.058	-0.035	46.088	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.003	0.024	47.153	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.029	-0.008	46.878	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.035	-0.021	47.923	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.955	-0.988	50.356	-0.052	-0.052	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.050	-0.024	52.220	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.897	-0.935	52.766	-0.050	-0.050	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.001	-0.009	53.913	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.011	-0.021	49.190	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.035	-0.017	51.819	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.000	0.014	45.227	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	HIS	1	0.811	0.884	47.815	0.044	0.044	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.021	0.005	44.514	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.071	0.023	43.566	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.009	-0.008	42.266	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.015	0.002	39.737	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.057	0.017	36.309	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.078	0.035	37.267	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.006	0.011	39.144	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.017	-0.012	38.092	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.026	-0.012	37.116	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.018	-0.004	39.332	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.053	-0.025	42.557	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.016	0.004	39.008	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.013	0.002	38.929	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.052	0.037	42.793	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.921	0.972	43.171	0.068	0.068	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.107	-0.064	43.671	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.003	0.003	41.583	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.004	0.020	46.854	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.022	0.030	49.861	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.802	-0.856	51.617	-0.040	-0.040	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.046	-0.022	48.331	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.044	-0.078	51.621	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.038	0.013	48.173	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.016	0.021	49.437	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.028	-0.031	47.575	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.052	0.028	48.155	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.025	-0.008	48.411	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.130	0.059	50.697	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.066	0.056	48.465	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.840	0.905	43.871	0.039	0.039	0.000	0.000	0.000	0.000
183	A	183	CYS	0	-0.032	0.007	47.318	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.846	-0.934	49.824	-0.035	-0.035	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.088	-0.042	44.163	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.054	-0.033	45.760	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.786	-0.904	47.106	-0.041	-0.041	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.878	0.945	44.473	0.045	0.045	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.049	-0.014	41.443	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.006	-0.010	44.961	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.034	-0.009	48.013	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.930	0.964	50.151	0.040	0.040	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.847	0.927	53.258	0.034	0.034	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.027	-0.011	51.692	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.042	-0.015	52.324	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ASN	0	0.060	-0.002	52.638	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.016	-0.028	47.901	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.844	0.913	51.388	0.028	0.028	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.017	-0.011	55.384	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.816	-0.890	57.257	-0.030	-0.030	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.869	-0.929	58.069	-0.029	-0.029	0.000	0.000	0.000	0.000
202	A	202	PHE	0	0.025	-0.016	55.211	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.057	0.035	57.616	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.045	-0.018	60.054	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.011	-0.008	58.182	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.055	0.030	55.747	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.942	1.010	59.772	0.026	0.026	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.057	-0.041	63.479	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.914	-0.958	59.090	-0.033	-0.033	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.044	-0.043	58.845	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.033	0.009	62.056	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	GLN	0	-0.065	-0.055	62.649	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.013	-0.003	60.644	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.005	-0.016	54.747	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.776	-0.867	54.932	-0.042	-0.042	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.009	0.000	49.502	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.045	0.004	50.907	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.026	0.010	43.370	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.819	-0.938	47.594	-0.043	-0.043	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.016	-0.012	40.674	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.051	-0.027	45.429	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.114	0.048	48.371	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.044	-0.020	50.111	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.010	-0.003	52.355	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	TYR	0	-0.041	-0.032	51.642	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.026	0.024	53.988	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.917	-0.968	55.487	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.974	0.983	57.546	0.027	0.027	0.000	0.000	0.000	0.000
229	A	229	ASN	0	0.051	0.051	52.207	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.036	0.030	56.355	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.093	-0.058	58.624	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.059	-0.043	57.500	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.025	0.010	54.921	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.057	0.034	58.928	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.902	0.926	60.267	0.033	0.033	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.784	-0.870	59.134	-0.038	-0.038	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.033	0.044	56.749	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	CYS	0	-0.031	-0.021	51.247	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.051	-0.012	51.207	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.046	0.011	46.732	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.057	-0.034	46.739	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	ILE	0	0.008	0.016	41.468	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.034	-0.026	41.737	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	PHE	0	0.023	0.003	43.633	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.033	-0.016	41.579	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	GLY	0	-0.021	0.003	45.573	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.024	0.013	48.033	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.022	-0.014	47.958	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.026	-0.006	49.942	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.015	0.010	53.583	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.929	-0.965	56.374	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.921	0.954	59.789	0.022	0.022	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.056	0.041	58.030	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	ASN	0	0.003	-0.010	60.819	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.047	0.009	60.136	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.004	0.008	63.023	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	PRO	0	0.016	-0.004	63.013	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	ILE	0	0.025	0.023	59.018	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	MET	0	0.004	0.011	61.772	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.052	-0.030	64.663	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.862	0.941	62.283	0.033	0.033	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.771	0.861	61.911	0.034	0.034	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.007	0.012	58.196	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	THR	0	0.018	0.018	53.179	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.027	-0.017	52.615	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	THR	0	0.002	-0.007	48.597	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.038	0.022	46.729	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.072	-0.057	42.233	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	THR	0	0.035	0.006	38.813	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	MET	0	0.020	0.024	33.997	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.869	0.921	29.600	0.090	0.090	0.000	0.000	0.000	0.000
272	A	272	PRO	0	0.024	-0.008	33.907	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.915	0.991	36.072	0.084	0.084	0.000	0.000	0.000	0.000
274	A	274	THR	0	0.058	0.029	34.728	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.037	-0.003	29.938	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.963	-0.986	31.845	-0.104	-0.104	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.846	-0.924	33.974	-0.085	-0.085	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.837	0.925	31.339	0.113	0.113	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.944	0.981	27.967	0.144	0.144	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.019	0.018	31.947	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.003	0.017	34.189	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.792	0.894	27.121	0.176	0.176	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.840	-0.930	31.347	-0.150	-0.150	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.822	-0.878	33.129	-0.100	-0.100	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.053	-0.014	33.121	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.054	-0.015	28.939	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.060	-0.046	32.532	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.892	-0.963	35.640	-0.094	-0.094	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.035	-0.024	35.371	0.004	0.004	0.000	0.000	0.000	0.000
290	A	290	TRP	0	-0.005	-0.039	28.079	0.005	0.005	0.000	0.000	0.000	0.000
291	A	291	PRO	0	0.019	0.024	33.761	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.024	0.010	36.126	0.003	0.003	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.085	-0.037	32.411	0.004	0.004	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.879	-0.931	31.194	-0.151	-0.151	0.000	0.000	0.000	0.000
295	A	295	ALA	0	-0.096	-0.049	34.369	0.002	0.002	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.043	-0.016	36.855	0.006	0.006	0.000	0.000	0.000	0.000
297	A	297	THR	0	-0.035	-0.014	37.956	0.004	0.004	0.000	0.000	0.000	0.000
298	A	298	VAL	0	-0.009	-0.010	37.409	0.005	0.005	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.011	0.008	35.187	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	300	PRO	0	-0.001	0.011	31.593	0.007	0.007	0.000	0.000	0.000	0.000
301	A	301	VAL	0	0.008	0.011	34.704	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.021	-0.010	29.983	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	HIS	0	0.011	0.012	33.508	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.914	0.950	31.809	0.051	0.051	0.000	0.000	0.000	0.000
305	A	305	VAL	0	0.000	0.003	25.901	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	306	PHE	0	-0.005	-0.008	27.102	0.009	0.009	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.045	0.039	22.760	-0.014	-0.014	0.000	0.000	0.000	0.000
308	A	308	PHE	0	-0.006	0.004	19.300	0.004	0.004	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.873	-0.954	20.130	-0.051	-0.051	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.911	-0.950	23.179	-0.022	-0.022	0.000	0.000	0.000	0.000
311	A	311	VAL	0	0.035	0.009	24.984	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	ALA	0	-0.035	-0.021	27.435	0.001	0.001	0.000	0.000	0.000	0.000
313	A	313	ASP	-1	-0.809	-0.909	30.080	-0.024	-0.024	0.000	0.000	0.000	0.000
314	A	314	ALA	0	-0.031	0.000	29.276	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	HIS	0	0.009	-0.004	29.941	0.006	0.006	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.904	0.957	32.714	0.026	0.026	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.010	0.005	34.701	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.026	-0.040	33.554	0.001	0.001	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.902	-0.932	36.821	-0.035	-0.035	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.971	-0.964	39.207	-0.028	-0.028	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.026	0.023	40.189	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	SER	0	-0.067	-0.048	40.367	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	HIS	0	-0.078	-0.011	37.482	0.002	0.002	0.000	0.000	0.000	0.000
324	A	324	VAL	0	0.004	-0.011	39.009	0.002	0.002	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.038	0.028	36.883	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	326	LYS	1	0.777	0.885	31.048	0.107	0.107	0.000	0.000	0.000	0.000
327	A	327	VAL	0	0.016	0.013	30.664	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	MET	0	-0.030	-0.004	26.586	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	LEU	0	0.013	0.006	23.540	0.012	0.012	0.000	0.000	0.000	0.000
330	A	330	THR	0	0.036	0.028	21.253	-0.013	-0.013	0.000	0.000	0.000	0.000
331	A	331	VAL	0	-0.048	-0.028	15.648	0.021	0.021	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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