FMO DATABASE

FMODB ID: 2LL7R

Calculation Name: 3GT0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GT0

Chain ID: A

ChEMBL ID:

UniProt ID: Q81C08

Base Structure: X-ray

Registration Date: 2023-09-27

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2354563.747557
FMO2-HF: Nuclear repulsion	2269291.887372
FMO2-HF: Total energy	-85271.860185
FMO2-MP2: Total energy	-85510.471728

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.
-20.132	-12.328	22.374	-10.657	-19.523	-0.045

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	LYS	1	0.852	0.933	2.557	-8.174	-6.314	7.364	-3.465	-5.759	0.015
4	A	4	GLN	0	0.021	0.005	4.482	-2.195	-2.077	0.000	-0.046	-0.073	0.000
5	A	5	ILE	0	-0.026	-0.020	3.164	0.164	0.597	0.032	-0.074	-0.391	0.000
6	A	6	GLY	0	0.033	0.013	7.202	-0.085	-0.085	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.008	-0.024	7.998	0.027	0.027	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.028	0.023	12.467	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.008	0.010	16.097	0.035	0.035	0.000	0.000	0.000	0.000
10	A	10	CYS	0	-0.035	-0.024	15.375	-0.050	-0.050	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.073	0.038	16.631	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.044	-0.032	17.466	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	13	MET	0	0.049	0.028	14.908	-0.049	-0.049	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.061	0.037	13.298	-0.057	-0.057	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.042	-0.007	12.852	-0.134	-0.134	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.032	0.007	14.198	-0.075	-0.075	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.027	0.003	9.585	-0.064	-0.064	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.017	0.011	9.099	-0.242	-0.242	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.008	0.006	9.918	-0.207	-0.207	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.003	-0.004	10.471	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	21	MET	0	0.017	0.008	4.918	-0.376	-0.228	0.000	-0.023	-0.124	0.000
22	A	22	ILE	0	0.011	0.015	7.205	-0.321	-0.321	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.055	-0.018	9.543	0.140	0.140	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.841	0.909	7.955	0.990	0.990	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.057	-0.029	5.202	0.576	0.576	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.005	0.011	2.418	-1.251	-0.709	2.301	-0.642	-2.201	-0.001
27	A	27	VAL	0	-0.006	-0.004	1.934	-12.296	-12.370	8.529	-4.007	-4.447	-0.043
28	A	28	SER	0	0.009	0.007	4.326	1.804	2.015	-0.001	-0.038	-0.172	0.000
29	A	29	SER	0	0.015	-0.001	7.494	0.027	0.027	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.013	-0.017	9.741	0.056	0.056	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.032	-0.003	3.916	0.016	0.471	-0.001	-0.270	-0.185	0.001
32	A	32	ILE	0	-0.025	-0.005	7.574	0.191	0.191	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.003	0.005	9.908	0.136	0.136	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.050	-0.026	12.381	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.081	0.009	14.772	0.019	0.019	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.804	-0.908	17.831	-0.336	-0.336	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.014	0.023	20.618	0.015	0.015	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.035	-0.019	23.565	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.072	0.013	23.584	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.003	0.006	24.303	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.051	-0.037	20.126	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.032	0.032	18.664	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.826	0.895	20.262	0.283	0.283	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.006	-0.003	20.939	-0.042	-0.042	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.042	0.009	16.003	-0.039	-0.039	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.019	-0.005	16.790	-0.064	-0.064	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.846	-0.908	18.870	-0.393	-0.393	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.845	0.933	16.839	0.634	0.634	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.015	-0.042	13.741	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.003	0.005	14.930	-0.121	-0.121	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.035	0.002	12.123	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.016	0.007	14.205	0.143	0.143	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.044	-0.031	15.507	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.006	-0.024	17.923	0.039	0.039	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.016	-0.022	20.441	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.846	-0.909	21.779	-0.138	-0.138	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.011	0.000	18.873	-0.055	-0.055	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.009	-0.013	18.314	0.027	0.027	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.873	-0.915	18.039	-0.321	-0.321	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.056	-0.019	13.617	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.004	-0.004	13.995	0.011	0.011	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.872	0.939	15.256	0.145	0.145	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.013	-0.017	13.115	0.091	0.091	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.006	0.026	10.062	0.026	0.026	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.790	-0.899	6.762	0.991	0.991	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.045	-0.014	2.857	-0.310	0.327	0.238	-0.148	-0.727	0.000
67	A	67	LEU	0	-0.003	0.006	7.131	-0.333	-0.333	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.004	0.003	7.049	0.066	0.066	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.001	0.004	11.041	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.002	-0.040	14.737	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.044	-0.006	16.428	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.933	0.959	20.024	0.153	0.153	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.067	0.026	22.168	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.911	-0.966	23.372	-0.080	-0.080	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.001	-0.009	23.803	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.011	-0.005	17.681	0.012	0.012	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.038	0.017	22.424	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.015	0.002	25.161	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.001	-0.002	19.120	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.042	-0.045	19.555	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.061	-0.043	21.682	0.029	0.029	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.807	-0.908	20.698	-0.121	-0.121	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.059	-0.010	15.994	0.019	0.019	0.000	0.000	0.000	0.000
84	A	84	LYN	0	-0.031	0.003	18.895	0.024	0.024	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.954	-0.981	20.595	0.082	0.082	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.049	-0.027	19.085	0.023	0.023	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.016	0.023	15.105	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.858	0.911	10.437	-0.675	-0.675	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.006	-0.013	14.849	0.017	0.017	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.859	-0.910	11.300	0.845	0.845	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.019	0.020	10.368	0.236	0.236	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.056	-0.023	5.630	-0.050	-0.050	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.010	0.006	9.097	-0.160	-0.160	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.005	-0.005	7.765	0.023	0.023	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.015	0.014	11.136	-0.057	-0.057	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.024	0.017	12.711	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.015	-0.015	15.511	0.017	0.017	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.073	0.049	17.926	0.017	0.017	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.024	-0.019	19.556	0.021	0.021	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.858	0.921	21.214	0.044	0.044	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.050	0.036	20.714	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.015	0.000	17.313	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.892	-0.930	19.717	0.084	0.084	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.073	-0.040	23.108	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.035	-0.012	17.165	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.836	-0.927	19.513	0.199	0.199	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.072	-0.056	21.217	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.035	0.003	22.692	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.063	0.009	15.835	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.071	-0.007	21.479	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.825	0.917	18.559	-0.184	-0.184	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.859	0.906	20.312	-0.313	-0.313	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.017	0.011	15.091	0.021	0.021	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.804	0.900	10.459	-1.262	-1.262	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.013	-0.002	13.124	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.001	-0.008	9.684	0.039	0.039	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.830	0.931	12.747	-0.091	-0.091	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.003	-0.018	10.802	0.024	0.024	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.042	-0.019	14.261	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.050	0.039	13.889	0.009	0.009	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.025	-0.012	15.874	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	THR	0	0.043	0.003	18.288	-0.034	-0.034	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.017	0.005	19.751	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.071	0.046	14.791	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.081	-0.055	15.883	-0.060	-0.060	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.095	-0.045	18.157	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.025	-0.001	15.197	0.012	0.012	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.812	-0.889	15.725	-0.175	-0.175	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.030	-0.013	16.021	0.033	0.033	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.055	-0.014	16.440	0.016	0.016	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.013	-0.004	12.990	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.001	0.009	14.924	0.039	0.039	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.005	-0.011	9.722	-0.035	-0.035	0.000	0.000	0.000	0.000
134	A	134	CYS	0	-0.020	-0.004	14.157	0.035	0.035	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.019	0.014	12.676	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.032	-0.007	14.419	0.025	0.025	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.836	-0.928	15.893	0.372	0.372	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.055	-0.009	15.718	0.023	0.023	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.071	-0.018	10.360	0.101	0.101	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.026	-0.039	11.281	0.020	0.020	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.920	-0.971	11.219	0.969	0.969	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.827	0.894	4.465	-5.638	-5.481	-0.001	-0.033	-0.122	0.000
143	A	143	ASP	-1	-0.767	-0.849	7.093	2.222	2.222	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.040	0.007	6.706	-0.189	-0.189	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.819	-0.879	6.336	3.120	3.120	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.792	-0.892	2.656	7.953	9.217	1.662	-0.730	-2.197	-0.006
147	A	147	VAL	0	-0.009	-0.009	2.756	-4.394	-3.277	0.590	-0.730	-0.977	-0.011
148	A	148	LEU	0	0.013	0.000	5.041	-0.402	-0.380	-0.001	-0.003	-0.019	0.000
149	A	149	ASN	0	-0.052	-0.027	2.999	-1.421	-0.841	0.072	-0.118	-0.534	0.000
150	A	150	ILE	0	-0.001	-0.002	2.494	-0.872	-0.576	1.591	-0.326	-1.562	0.000
151	A	151	PHE	0	-0.020	-0.017	4.993	0.202	0.240	-0.001	-0.004	-0.033	0.000
152	A	152	ASN	0	0.025	0.033	7.923	0.106	0.106	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.076	-0.037	6.797	0.053	0.053	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.036	-0.021	8.857	0.047	0.047	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.009	0.004	12.266	0.064	0.064	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.008	0.001	12.758	0.032	0.032	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.070	-0.063	10.141	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.835	-0.917	13.600	0.183	0.183	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.043	-0.012	12.657	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.009	-0.010	16.378	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.001	-0.004	18.857	0.006	0.006	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.671	-0.864	20.184	0.060	0.060	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.934	0.970	21.859	-0.111	-0.111	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.009	-0.004	22.712	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.000	0.017	16.454	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.871	-0.920	21.967	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.006	-0.001	25.407	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.041	0.019	19.390	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.023	-0.019	22.882	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.015	0.004	24.048	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.028	-0.003	24.770	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.020	-0.018	22.045	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.023	-0.002	24.340	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.033	-0.027	27.373	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.020	-0.005	25.928	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.016	0.003	26.335	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.015	0.018	28.917	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.001	-0.007	31.549	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.045	0.018	27.847	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.013	-0.019	28.259	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.012	0.008	32.999	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.031	0.009	32.145	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.027	-0.007	30.142	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.806	-0.890	34.778	-0.092	-0.092	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.010	0.015	37.707	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	MET	0	-0.049	-0.027	35.361	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.019	-0.007	37.410	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.808	-0.900	39.364	-0.068	-0.068	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.034	-0.005	42.614	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.058	0.023	41.089	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.061	-0.031	42.024	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.073	-0.032	44.555	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.935	-0.953	46.099	-0.046	-0.046	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.036	-0.014	47.233	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	MET	0	-0.066	-0.015	40.504	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.012	-0.010	41.498	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.887	0.926	39.259	0.078	0.078	0.000	0.000	0.000	0.000
198	A	198	ASN	0	0.003	-0.001	36.595	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.024	-0.012	35.824	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.043	0.022	36.745	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.031	-0.052	34.039	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.929	0.977	30.693	0.141	0.141	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.016	-0.021	32.271	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.025	0.025	33.776	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.031	0.004	29.456	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	GLN	0	-0.037	-0.015	26.645	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.019	0.013	29.663	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.009	0.015	29.321	0.008	0.008	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.015	0.000	23.680	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.023	0.004	26.409	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.033	-0.030	28.168	0.013	0.013	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.017	-0.012	25.915	0.010	0.010	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.841	0.928	18.895	0.101	0.101	0.000	0.000	0.000	0.000
214	A	214	MET	0	-0.010	-0.015	24.864	0.012	0.012	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.027	0.001	27.289	0.012	0.012	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.047	-0.004	19.406	0.006	0.006	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.870	-0.941	20.616	0.007	0.007	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.124	-0.077	23.823	0.018	0.018	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.014	-0.001	27.426	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.012	0.010	25.089	-0.005	-0.005	0.000	0.000	0.000	0.000

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