FMO DATABASE

FMODB ID: ZNN7N

Calculation Name: 4DGS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DGS

Chain ID: A

ChEMBL ID:

UniProt ID: Q931A1

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	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	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3316090.111566
FMO2-HF: Nuclear repulsion	3210589.320753
FMO2-HF: Total energy	-105500.790813
FMO2-MP2: Total energy	-105807.47593

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:10:LEU)

Summations of interaction energy for fragment #1(A:10:LEU)

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.
-19.337	-12.024	29.852	-12.611	-24.556	-0.058

Interaction energy analysis for fragmet #1(A:10:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : 0.001

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	12	LEU	0	-0.006	-0.001	2.698	-2.579	1.332	0.894	-1.794	-3.011	0.004
4	A	13	VAL	0	0.012	-0.015	3.808	0.004	0.118	0.022	0.031	-0.166	0.000
5	A	14	GLU	-1	-0.874	-0.950	6.993	-0.301	-0.301	0.000	0.000	0.000	0.000
6	A	15	PRO	0	-0.009	-0.006	7.514	-0.085	-0.085	0.000	0.000	0.000	0.000
7	A	16	MET	0	0.026	0.007	6.839	0.117	0.117	0.000	0.000	0.000	0.000
8	A	17	MET	0	0.010	0.007	9.912	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	18	PRO	0	0.054	0.018	10.400	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	19	PHE	0	0.055	0.020	11.132	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	20	VAL	0	-0.017	-0.002	7.365	0.059	0.059	0.000	0.000	0.000	0.000
12	A	21	MET	0	-0.046	-0.016	6.392	-0.054	-0.054	0.000	0.000	0.000	0.000
13	A	22	ASP	-1	-0.863	-0.934	7.145	-0.310	-0.310	0.000	0.000	0.000	0.000
14	A	23	GLU	-1	-0.908	-0.936	8.114	0.220	0.220	0.000	0.000	0.000	0.000
15	A	24	LEU	0	-0.060	-0.031	2.148	-0.496	-0.196	1.669	-0.340	-1.628	0.000
16	A	25	GLN	0	-0.055	-0.028	4.688	-0.016	0.095	-0.001	-0.003	-0.107	0.000
17	A	26	ARG	1	0.843	0.928	6.946	-0.189	-0.189	0.000	0.000	0.000	0.000
18	A	27	ASN	0	-0.014	-0.013	5.754	-0.104	-0.104	0.000	0.000	0.000	0.000
19	A	28	TYR	0	-0.003	-0.010	2.478	-1.709	-0.107	3.383	-0.966	-4.019	-0.009
20	A	29	SER	0	0.012	0.014	3.944	-1.654	-1.090	0.001	-0.196	-0.370	0.000
21	A	30	VAL	0	-0.049	-0.025	1.968	-3.576	-8.790	16.139	-5.042	-5.883	-0.023
22	A	31	HIS	0	0.043	0.024	2.989	-2.444	-0.478	0.252	-0.620	-1.599	-0.007
23	A	32	ARG	1	0.931	0.959	4.531	0.914	0.948	-0.001	-0.021	-0.012	0.000
24	A	33	LEU	0	-0.006	0.007	6.409	0.274	0.274	0.000	0.000	0.000	0.000
25	A	34	TYR	0	0.000	-0.007	7.654	0.214	0.214	0.000	0.000	0.000	0.000
26	A	35	GLN	0	-0.019	0.008	10.157	0.169	0.169	0.000	0.000	0.000	0.000
27	A	36	ALA	0	0.033	0.006	11.724	-0.081	-0.081	0.000	0.000	0.000	0.000
28	A	37	ALA	0	-0.034	-0.029	13.460	0.007	0.007	0.000	0.000	0.000	0.000
29	A	38	ASP	-1	-0.808	-0.906	8.102	-1.725	-1.725	0.000	0.000	0.000	0.000
30	A	39	ARG	1	0.928	0.957	9.546	0.613	0.613	0.000	0.000	0.000	0.000
31	A	40	PRO	0	0.050	0.035	11.453	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	41	ALA	0	0.001	-0.005	8.680	0.024	0.024	0.000	0.000	0.000	0.000
33	A	42	LEU	0	-0.006	0.010	6.847	-0.134	-0.134	0.000	0.000	0.000	0.000
34	A	43	GLU	-1	-0.940	-0.988	7.918	-0.552	-0.552	0.000	0.000	0.000	0.000
35	A	44	ALA	0	-0.031	-0.015	9.918	0.110	0.110	0.000	0.000	0.000	0.000
36	A	45	ALA	0	0.000	-0.005	5.109	0.186	0.186	0.000	0.000	0.000	0.000
37	A	46	LEU	0	0.007	0.019	7.027	0.321	0.321	0.000	0.000	0.000	0.000
38	A	47	PRO	0	0.017	0.000	8.017	0.209	0.209	0.000	0.000	0.000	0.000
39	A	48	SER	0	-0.075	-0.016	7.901	0.184	0.184	0.000	0.000	0.000	0.000
40	A	49	ILE	0	0.026	0.023	2.611	-0.110	0.712	0.406	-0.353	-0.875	0.000
41	A	50	ARG	1	0.956	0.962	3.799	-2.332	-2.183	0.000	-0.038	-0.111	0.000
42	A	51	ALA	0	0.017	0.015	2.251	-1.270	-0.756	2.031	-0.874	-1.671	0.004
43	A	52	VAL	0	0.014	0.031	2.315	-1.949	-1.772	4.595	-1.847	-2.926	-0.026
44	A	53	ALA	0	0.011	0.016	3.010	-0.501	0.456	0.172	-0.252	-0.876	-0.001
45	A	54	THR	0	-0.016	-0.031	4.265	-0.260	-0.226	-0.001	-0.002	-0.032	0.000
46	A	55	GLY	0	0.120	0.076	7.542	0.111	0.111	0.000	0.000	0.000	0.000
47	A	56	GLY	0	-0.046	-0.026	11.096	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	57	GLY	0	-0.012	0.003	14.392	0.015	0.015	0.000	0.000	0.000	0.000
49	A	58	ALA	0	0.027	0.021	11.263	0.017	0.017	0.000	0.000	0.000	0.000
50	A	59	GLY	0	-0.018	-0.012	12.014	0.020	0.020	0.000	0.000	0.000	0.000
51	A	60	LEU	0	0.002	-0.013	8.877	-0.111	-0.111	0.000	0.000	0.000	0.000
52	A	61	SER	0	0.018	0.016	11.958	0.062	0.062	0.000	0.000	0.000	0.000
53	A	62	ASN	0	0.054	-0.013	14.122	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	63	GLU	-1	-0.839	-0.896	15.422	-0.286	-0.286	0.000	0.000	0.000	0.000
55	A	64	TRP	0	0.016	-0.001	10.174	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	65	MET	0	-0.007	0.013	11.084	0.018	0.018	0.000	0.000	0.000	0.000
57	A	66	GLU	-1	-0.889	-0.953	12.093	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	67	LYS	1	0.824	0.912	11.477	0.431	0.431	0.000	0.000	0.000	0.000
59	A	68	LEU	0	-0.016	0.003	6.225	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	69	PRO	0	-0.034	-0.012	9.506	0.097	0.097	0.000	0.000	0.000	0.000
61	A	70	SER	0	0.007	-0.016	8.114	0.017	0.017	0.000	0.000	0.000	0.000
62	A	71	LEU	0	-0.112	-0.026	5.946	0.215	0.215	0.000	0.000	0.000	0.000
63	A	72	GLY	0	0.048	0.024	7.794	-0.155	-0.155	0.000	0.000	0.000	0.000
64	A	73	ILE	0	-0.057	-0.010	5.811	-0.127	-0.127	0.000	0.000	0.000	0.000
65	A	74	ILE	0	-0.003	-0.009	6.337	0.012	0.012	0.000	0.000	0.000	0.000
66	A	75	ALA	0	0.002	-0.001	5.665	0.033	0.033	0.000	0.000	0.000	0.000
67	A	76	ILE	0	-0.026	-0.011	7.557	-0.168	-0.168	0.000	0.000	0.000	0.000
68	A	77	ASN	0	0.041	0.007	9.197	0.109	0.109	0.000	0.000	0.000	0.000
69	A	78	GLY	0	0.007	-0.013	10.954	-0.041	-0.041	0.000	0.000	0.000	0.000
70	A	79	VAL	0	0.013	-0.008	14.397	0.025	0.025	0.000	0.000	0.000	0.000
71	A	80	GLY	0	-0.015	0.008	16.546	0.009	0.009	0.000	0.000	0.000	0.000
72	A	81	THR	0	0.053	-0.005	15.651	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	82	ASP	-1	-0.938	-0.959	17.418	-0.082	-0.082	0.000	0.000	0.000	0.000
74	A	83	LYS	1	0.853	0.945	15.203	0.215	0.215	0.000	0.000	0.000	0.000
75	A	84	VAL	0	0.004	-0.002	12.880	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	85	ASP	-1	-0.814	-0.894	15.626	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	86	LEU	0	0.063	0.015	16.099	0.020	0.020	0.000	0.000	0.000	0.000
78	A	87	ALA	0	0.025	0.004	17.513	0.026	0.026	0.000	0.000	0.000	0.000
79	A	88	ARG	1	0.754	0.881	16.924	0.067	0.067	0.000	0.000	0.000	0.000
80	A	89	ALA	0	0.063	0.026	13.671	0.014	0.014	0.000	0.000	0.000	0.000
81	A	90	ARG	1	0.875	0.942	15.337	-0.188	-0.188	0.000	0.000	0.000	0.000
82	A	91	ARG	1	0.929	0.962	17.704	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	92	ARG	1	0.863	0.955	11.861	-0.097	-0.097	0.000	0.000	0.000	0.000
84	A	93	ASN	0	-0.058	-0.039	15.076	0.025	0.025	0.000	0.000	0.000	0.000
85	A	94	ILE	0	-0.021	-0.011	10.145	0.041	0.041	0.000	0.000	0.000	0.000
86	A	95	ASP	-1	-0.780	-0.877	11.686	0.301	0.301	0.000	0.000	0.000	0.000
87	A	96	VAL	0	0.010	0.004	10.729	0.030	0.030	0.000	0.000	0.000	0.000
88	A	97	THR	0	-0.015	0.001	9.608	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	98	THR	0	-0.044	-0.013	11.946	-0.051	-0.051	0.000	0.000	0.000	0.000
90	A	99	THR	0	0.010	-0.009	12.045	0.024	0.024	0.000	0.000	0.000	0.000
91	A	100	PRO	0	-0.021	-0.013	14.675	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	101	GLY	0	-0.037	-0.028	18.473	0.006	0.006	0.000	0.000	0.000	0.000
93	A	102	VAL	0	0.009	0.013	17.027	0.002	0.002	0.000	0.000	0.000	0.000
94	A	103	LEU	0	0.042	0.017	18.801	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	104	ALA	0	-0.027	-0.015	21.724	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	105	ASP	-1	-0.806	-0.900	25.221	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	106	ASP	-1	-0.733	-0.813	23.359	-0.037	-0.037	0.000	0.000	0.000	0.000
98	A	107	VAL	0	-0.038	-0.019	24.169	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	108	ALA	0	-0.028	-0.014	26.828	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	109	ASP	-1	-0.832	-0.900	28.733	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	110	LEU	0	-0.014	0.005	27.674	0.000	0.000	0.000	0.000	0.000	0.000
102	A	111	GLY	0	0.050	0.018	30.212	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	112	ILE	0	-0.011	-0.010	32.611	0.001	0.001	0.000	0.000	0.000	0.000
104	A	113	ALA	0	-0.008	-0.001	32.513	0.000	0.000	0.000	0.000	0.000	0.000
105	A	114	LEU	0	0.005	-0.007	31.663	0.000	0.000	0.000	0.000	0.000	0.000
106	A	115	MET	0	-0.003	0.013	35.230	0.001	0.001	0.000	0.000	0.000	0.000
107	A	116	LEU	0	-0.015	-0.017	37.951	0.001	0.001	0.000	0.000	0.000	0.000
108	A	117	ALA	0	-0.020	-0.001	36.958	0.001	0.001	0.000	0.000	0.000	0.000
109	A	118	VAL	0	0.011	0.017	38.765	0.000	0.000	0.000	0.000	0.000	0.000
110	A	119	LEU	0	-0.004	-0.002	41.182	0.001	0.001	0.000	0.000	0.000	0.000
111	A	120	ARG	1	0.861	0.925	42.657	0.026	0.026	0.000	0.000	0.000	0.000
112	A	121	ARG	1	0.868	0.944	43.281	0.031	0.031	0.000	0.000	0.000	0.000
113	A	122	VAL	0	0.021	0.007	38.450	0.000	0.000	0.000	0.000	0.000	0.000
114	A	123	GLY	0	0.011	0.013	39.284	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	124	ASP	-1	-0.889	-0.952	40.026	-0.046	-0.046	0.000	0.000	0.000	0.000
116	A	125	GLY	0	0.010	0.008	43.442	0.001	0.001	0.000	0.000	0.000	0.000
117	A	126	ASP	-1	-0.858	-0.911	39.096	-0.054	-0.054	0.000	0.000	0.000	0.000
118	A	127	ARG	1	0.879	0.929	39.248	0.054	0.054	0.000	0.000	0.000	0.000
119	A	128	LEU	0	0.030	0.027	42.617	0.000	0.000	0.000	0.000	0.000	0.000
120	A	129	VAL	0	0.017	0.007	44.531	0.002	0.002	0.000	0.000	0.000	0.000
121	A	130	ARG	1	0.851	0.914	37.572	0.057	0.057	0.000	0.000	0.000	0.000
122	A	131	GLU	-1	-0.929	-0.955	43.667	-0.053	-0.053	0.000	0.000	0.000	0.000
123	A	132	GLY	0	-0.025	-0.023	45.766	0.001	0.001	0.000	0.000	0.000	0.000
124	A	133	ARG	1	0.874	0.933	46.665	0.045	0.045	0.000	0.000	0.000	0.000
125	A	134	TRP	0	-0.054	-0.011	49.323	0.002	0.002	0.000	0.000	0.000	0.000
126	A	135	ALA	0	0.042	0.008	51.202	0.000	0.000	0.000	0.000	0.000	0.000
127	A	136	ALA	0	-0.027	-0.020	54.887	0.001	0.001	0.000	0.000	0.000	0.000
128	A	137	GLY	0	0.005	-0.001	57.565	0.001	0.001	0.000	0.000	0.000	0.000
129	A	138	GLU	-1	-0.907	-0.937	52.202	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	139	GLN	0	-0.052	-0.015	55.652	0.002	0.002	0.000	0.000	0.000	0.000
131	A	140	LEU	0	-0.022	-0.033	48.972	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	141	PRO	0	0.018	0.017	50.133	0.001	0.001	0.000	0.000	0.000	0.000
133	A	142	LEU	0	0.046	0.019	50.243	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	143	GLY	0	-0.012	0.015	48.079	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	144	HIS	0	0.039	0.007	47.341	0.003	0.003	0.000	0.000	0.000	0.000
136	A	145	SER	0	-0.048	-0.029	46.635	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	146	PRO	0	0.078	0.027	43.505	0.000	0.000	0.000	0.000	0.000	0.000
138	A	147	LYS	1	0.955	0.984	45.778	0.011	0.011	0.000	0.000	0.000	0.000
139	A	148	GLY	0	-0.029	-0.025	48.185	0.000	0.000	0.000	0.000	0.000	0.000
140	A	149	LYS	1	0.818	0.921	46.837	0.019	0.019	0.000	0.000	0.000	0.000
141	A	150	ARG	1	0.818	0.895	46.208	0.014	0.014	0.000	0.000	0.000	0.000
142	A	151	ILE	0	0.033	0.019	38.569	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	152	GLY	0	0.059	0.028	41.945	0.002	0.002	0.000	0.000	0.000	0.000
144	A	153	VAL	0	-0.029	-0.017	35.739	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	154	LEU	0	0.021	0.001	36.192	0.003	0.003	0.000	0.000	0.000	0.000
146	A	155	GLY	0	0.049	0.008	33.631	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	156	LEU	0	0.035	0.026	33.516	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	157	GLY	0	-0.051	-0.033	30.283	0.004	0.004	0.000	0.000	0.000	0.000
149	A	158	GLN	0	0.019	-0.002	24.265	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	159	ILE	0	0.075	0.040	25.557	0.002	0.002	0.000	0.000	0.000	0.000
151	A	160	GLY	0	0.031	0.016	29.138	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	161	ARG	1	0.912	0.953	30.686	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	162	ALA	0	0.030	0.018	29.982	0.000	0.000	0.000	0.000	0.000	0.000
154	A	163	LEU	0	0.021	0.013	32.079	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.018	0.002	33.994	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	165	SER	0	0.024	0.013	34.981	0.000	0.000	0.000	0.000	0.000	0.000
157	A	166	ARG	1	0.729	0.845	29.501	0.010	0.010	0.000	0.000	0.000	0.000
158	A	167	ALA	0	0.005	-0.008	36.761	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	168	GLU	-1	-0.812	-0.904	39.540	0.002	0.002	0.000	0.000	0.000	0.000
160	A	169	ALA	0	-0.025	0.000	40.173	0.000	0.000	0.000	0.000	0.000	0.000
161	A	170	PHE	0	-0.051	-0.024	38.256	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	171	GLY	0	-0.022	-0.013	43.613	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	172	MET	0	-0.055	0.007	42.663	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	173	SER	0	0.024	0.017	45.234	0.002	0.002	0.000	0.000	0.000	0.000
165	A	174	VAL	0	0.010	0.012	40.100	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	175	ARG	1	0.848	0.920	42.652	0.010	0.010	0.000	0.000	0.000	0.000
167	A	176	TYR	0	-0.002	0.000	38.814	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	177	TRP	0	0.039	0.011	37.418	0.001	0.001	0.000	0.000	0.000	0.000
169	A	178	ASN	0	0.028	0.055	37.637	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	179	ARG	1	0.880	0.939	31.506	0.008	0.008	0.000	0.000	0.000	0.000
171	A	180	SER	0	0.013	-0.020	36.764	0.002	0.002	0.000	0.000	0.000	0.000
172	A	181	THR	0	0.010	0.005	38.604	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	182	LEU	0	-0.039	-0.024	35.587	0.003	0.003	0.000	0.000	0.000	0.000
174	A	183	SER	0	-0.005	0.003	39.321	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	184	GLY	0	0.028	0.006	39.674	0.001	0.001	0.000	0.000	0.000	0.000
176	A	185	VAL	0	-0.030	-0.004	39.344	0.000	0.000	0.000	0.000	0.000	0.000
177	A	186	ASP	-1	-0.908	-0.953	42.431	0.004	0.004	0.000	0.000	0.000	0.000
178	A	187	TRP	0	-0.071	-0.054	36.740	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	188	ILE	0	0.014	0.009	43.873	0.001	0.001	0.000	0.000	0.000	0.000
180	A	189	ALA	0	-0.028	-0.013	43.242	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	190	HIS	0	0.010	-0.013	43.807	0.000	0.000	0.000	0.000	0.000	0.000
182	A	191	GLN	0	-0.006	-0.014	44.026	0.000	0.000	0.000	0.000	0.000	0.000
183	A	192	SER	0	-0.048	-0.057	43.460	0.000	0.000	0.000	0.000	0.000	0.000
184	A	193	PRO	0	0.033	0.008	40.217	0.000	0.000	0.000	0.000	0.000	0.000
185	A	194	VAL	0	0.020	0.009	42.530	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	195	ASP	-1	-0.857	-0.893	45.838	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	196	LEU	0	-0.002	0.004	40.775	0.000	0.000	0.000	0.000	0.000	0.000
188	A	197	ALA	0	-0.031	0.000	44.146	0.000	0.000	0.000	0.000	0.000	0.000
189	A	198	ARG	1	0.927	0.963	45.435	0.014	0.014	0.000	0.000	0.000	0.000
190	A	199	ASP	-1	-0.851	-0.891	47.717	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	200	SER	0	-0.029	-0.041	44.127	0.001	0.001	0.000	0.000	0.000	0.000
192	A	201	ASP	-1	-0.821	-0.875	45.937	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	202	VAL	0	-0.020	-0.017	40.162	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	203	LEU	0	-0.014	-0.003	39.264	0.002	0.002	0.000	0.000	0.000	0.000
195	A	204	ALA	0	0.036	0.011	35.752	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	205	VAL	0	-0.021	-0.012	32.894	0.003	0.003	0.000	0.000	0.000	0.000
197	A	206	CYS	0	-0.001	-0.010	31.314	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	207	VAL	0	-0.087	-0.024	29.073	0.003	0.003	0.000	0.000	0.000	0.000
199	A	218	ASP	-1	-0.825	-0.912	41.033	-0.028	-0.028	0.000	0.000	0.000	0.000
200	A	219	ALA	0	0.022	0.012	42.666	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	220	SER	0	0.008	-0.036	45.634	0.001	0.001	0.000	0.000	0.000	0.000
202	A	221	LEU	0	-0.040	-0.020	41.498	0.002	0.002	0.000	0.000	0.000	0.000
203	A	222	LEU	0	-0.016	-0.007	40.992	0.001	0.001	0.000	0.000	0.000	0.000
204	A	223	GLN	0	-0.040	-0.010	44.986	0.000	0.000	0.000	0.000	0.000	0.000
205	A	224	ALA	0	-0.067	-0.032	47.579	0.001	0.001	0.000	0.000	0.000	0.000
206	A	225	LEU	0	-0.013	0.001	43.230	0.001	0.001	0.000	0.000	0.000	0.000
207	A	226	GLY	0	0.002	0.015	47.398	0.001	0.001	0.000	0.000	0.000	0.000
208	A	227	PRO	0	0.014	-0.017	48.808	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	228	GLU	-1	-0.883	-0.936	49.947	-0.023	-0.023	0.000	0.000	0.000	0.000
210	A	229	GLY	0	-0.009	0.022	46.638	0.000	0.000	0.000	0.000	0.000	0.000
211	A	230	ILE	0	-0.025	-0.019	40.675	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	231	VAL	0	0.015	0.002	38.680	0.002	0.002	0.000	0.000	0.000	0.000
213	A	232	VAL	0	-0.015	-0.003	34.324	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	233	ASN	0	-0.051	-0.046	31.839	0.006	0.006	0.000	0.000	0.000	0.000
215	A	234	VAL	0	0.040	0.008	28.374	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	235	ALA	0	-0.013	0.011	27.651	0.000	0.000	0.000	0.000	0.000	0.000
217	A	236	ARG	1	0.951	0.974	25.521	0.057	0.057	0.000	0.000	0.000	0.000
218	A	237	GLY	0	0.060	0.047	28.650	0.004	0.004	0.000	0.000	0.000	0.000
219	A	252	GLY	0	0.019	-0.011	49.008	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	253	THR	0	-0.064	-0.035	48.398	0.001	0.001	0.000	0.000	0.000	0.000
221	A	254	ILE	0	-0.016	0.015	42.983	0.001	0.001	0.000	0.000	0.000	0.000
222	A	255	ALA	0	0.033	0.025	46.606	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	256	GLY	0	-0.001	-0.026	43.341	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	257	ALA	0	-0.013	-0.011	38.502	0.001	0.001	0.000	0.000	0.000	0.000
225	A	258	GLY	0	0.017	0.016	36.352	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	259	LEU	0	-0.072	-0.031	33.310	0.002	0.002	0.000	0.000	0.000	0.000
227	A	260	ASP	-1	-0.738	-0.883	27.055	-0.085	-0.085	0.000	0.000	0.000	0.000
228	A	261	VAL	0	-0.009	0.020	26.186	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	262	PHE	0	-0.041	-0.039	28.616	0.009	0.009	0.000	0.000	0.000	0.000
230	A	263	VAL	0	-0.039	-0.036	28.961	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	264	ASN	0	-0.064	-0.031	28.304	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	265	GLU	-1	-0.787	-0.859	25.098	-0.110	-0.110	0.000	0.000	0.000	0.000
233	A	266	PRO	0	-0.009	-0.035	24.394	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	267	ALA	0	-0.021	-0.014	27.247	0.005	0.005	0.000	0.000	0.000	0.000
235	A	268	ILE	0	0.052	0.038	28.978	0.004	0.004	0.000	0.000	0.000	0.000
236	A	269	ARG	1	0.853	0.901	32.214	0.065	0.065	0.000	0.000	0.000	0.000
237	A	270	SER	0	0.035	0.031	35.856	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	271	GLU	-1	-0.818	-0.914	37.321	-0.057	-0.057	0.000	0.000	0.000	0.000
239	A	272	PHE	0	0.015	0.012	35.350	0.002	0.002	0.000	0.000	0.000	0.000
240	A	273	HIS	0	0.004	-0.004	36.672	0.000	0.000	0.000	0.000	0.000	0.000
241	A	274	THR	0	-0.063	-0.038	38.438	0.001	0.001	0.000	0.000	0.000	0.000
242	A	275	THR	0	-0.083	-0.025	40.395	0.004	0.004	0.000	0.000	0.000	0.000
243	A	276	PRO	0	0.022	0.025	42.804	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	277	ASN	0	0.000	-0.012	43.463	0.001	0.001	0.000	0.000	0.000	0.000
245	A	278	THR	0	0.024	0.000	37.701	0.000	0.000	0.000	0.000	0.000	0.000
246	A	279	VAL	0	-0.035	-0.004	34.783	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	280	LEU	0	-0.014	-0.006	32.951	0.001	0.001	0.000	0.000	0.000	0.000
248	A	281	MET	0	-0.003	0.003	28.398	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	282	PRO	0	-0.023	-0.013	25.462	0.000	0.000	0.000	0.000	0.000	0.000
250	A	283	HIS	0	-0.002	0.015	23.410	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	284	GLN	0	-0.098	-0.085	22.166	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	285	GLY	0	0.045	0.038	24.500	0.006	0.006	0.000	0.000	0.000	0.000
253	A	286	SER	0	-0.006	-0.013	19.969	0.000	0.000	0.000	0.000	0.000	0.000
254	A	287	ALA	0	-0.075	-0.021	20.032	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	288	THR	0	0.065	0.014	20.633	0.000	0.000	0.000	0.000	0.000	0.000
256	A	289	VAL	0	0.012	-0.008	18.413	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	290	GLU	-1	-0.851	-0.933	18.103	-0.043	-0.043	0.000	0.000	0.000	0.000
258	A	291	THR	0	0.021	-0.013	18.655	0.016	0.016	0.000	0.000	0.000	0.000
259	A	292	ARG	1	0.898	0.938	14.788	0.143	0.143	0.000	0.000	0.000	0.000
260	A	293	MET	0	-0.003	-0.009	12.927	0.006	0.006	0.000	0.000	0.000	0.000
261	A	294	ALA	0	-0.026	-0.013	14.271	0.028	0.028	0.000	0.000	0.000	0.000
262	A	295	MET	0	-0.054	-0.024	13.408	0.023	0.023	0.000	0.000	0.000	0.000
263	A	296	GLY	0	0.055	0.024	10.247	0.022	0.022	0.000	0.000	0.000	0.000
264	A	297	LYS	1	0.951	0.976	9.584	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	298	LEU	0	0.036	0.039	11.233	0.062	0.062	0.000	0.000	0.000	0.000
266	A	299	VAL	0	-0.007	0.004	5.977	0.063	0.063	0.000	0.000	0.000	0.000
267	A	300	LEU	0	-0.027	-0.033	5.464	0.139	0.139	0.000	0.000	0.000	0.000
268	A	301	ALA	0	-0.023	-0.006	7.697	0.151	0.151	0.000	0.000	0.000	0.000
269	A	302	ASN	0	-0.012	-0.045	8.901	0.049	0.049	0.000	0.000	0.000	0.000
270	A	303	LEU	0	-0.017	0.000	2.973	-0.684	0.053	0.271	-0.167	-0.842	0.000
271	A	304	ALA	0	0.003	-0.006	6.489	0.120	0.120	0.000	0.000	0.000	0.000
272	A	305	ALA	0	0.057	0.040	8.201	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	306	HIS	0	0.033	0.020	7.121	-0.155	-0.155	0.000	0.000	0.000	0.000
274	A	307	PHE	0	-0.108	-0.067	3.338	-0.432	0.103	0.020	-0.127	-0.428	0.000
275	A	308	ALA	0	-0.006	0.012	8.886	-0.032	-0.032	0.000	0.000	0.000	0.000
276	A	309	GLY	0	-0.063	-0.024	12.027	-0.100	-0.100	0.000	0.000	0.000	0.000
277	A	310	GLU	-1	-0.935	-0.957	13.400	0.346	0.346	0.000	0.000	0.000	0.000
278	A	311	LYS	1	0.829	0.893	13.536	-0.293	-0.293	0.000	0.000	0.000	0.000
279	A	312	ALA	0	0.010	0.011	11.086	-0.026	-0.026	0.000	0.000	0.000	0.000
280	A	313	PRO	0	0.076	0.037	12.853	-0.048	-0.048	0.000	0.000	0.000	0.000
281	A	314	ASN	0	-0.033	-0.004	13.262	-0.030	-0.030	0.000	0.000	0.000	0.000
282	A	315	THR	0	-0.020	-0.027	14.317	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	316	VAL	0	-0.060	-0.018	15.175	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:LEU)