FMO DATABASE

FMODB ID: MVYYZ

Calculation Name: 1D2G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1D2G

Chain ID: A

ChEMBL ID:

UniProt ID: P13255

Base Structure: X-ray

Registration Date: 2023-09-20

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	292
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4018352.993086
FMO2-HF: Nuclear repulsion	3904330.034687
FMO2-HF: Total energy	-114022.958399
FMO2-MP2: Total energy	-114354.563011

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:VAL)

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

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.
-0.046	2.014	0.022	-0.787	-1.295	-0.002

Interaction energy analysis for fragmet #1(A:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.048 / q_NPA : -0.044

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	SER	0	-0.036	-0.008	3.042	0.020	2.047	0.023	-0.778	-1.272	-0.002
4	A	4	VAL	0	0.005	-0.001	4.669	-0.276	-0.243	-0.001	-0.009	-0.023	0.000
5	A	5	TYR	0	-0.007	0.003	8.455	0.115	0.115	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.956	0.972	11.112	-0.048	-0.048	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.005	0.009	14.479	0.021	0.021	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.888	0.954	17.876	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.024	0.003	17.854	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.021	-0.015	17.001	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.006	20.284	0.011	0.011	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.038	0.005	21.746	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.042	0.002	24.572	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.018	-0.031	26.468	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.837	-0.937	28.428	0.034	0.034	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.052	-0.004	32.040	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.087	-0.026	25.893	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.044	0.022	29.524	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.870	-0.936	27.901	0.015	0.015	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.025	-0.021	21.807	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.005	-0.008	20.252	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.070	-0.034	26.831	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.840	-0.924	29.461	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.042	-0.001	28.479	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.838	-0.933	29.159	-0.055	-0.055	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.041	0.011	29.409	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.019	-0.010	30.572	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.978	0.984	32.351	0.044	0.044	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.013	0.011	34.300	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.001	0.012	34.189	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.026	-0.021	35.395	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.004	0.007	38.119	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.031	-0.017	38.335	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.014	-0.005	38.439	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.004	0.010	41.248	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.874	-0.951	43.764	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.029	-0.006	44.171	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	ARG	1	1.019	1.004	46.496	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.005	0.001	49.178	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.880	0.928	52.125	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.002	0.035	53.361	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.035	0.019	55.435	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.875	-0.965	57.201	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.073	-0.058	50.565	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.920	0.961	55.833	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.037	-0.020	57.602	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	TRP	0	0.006	0.000	53.383	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.032	0.016	52.961	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.019	0.006	57.085	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.013	0.004	59.748	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.012	-0.003	56.324	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.034	0.012	55.641	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.899	0.940	59.663	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.049	-0.019	63.233	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.031	-0.021	60.751	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.043	-0.012	62.650	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.117	-0.047	57.908	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	HIS	0	0.024	-0.010	59.370	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.924	0.973	52.963	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.022	-0.017	52.165	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.015	0.008	46.230	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.810	-0.909	46.066	0.006	0.006	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.007	-0.026	42.873	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.029	-0.022	41.590	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.015	0.021	42.431	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.065	0.018	40.280	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.104	-0.075	41.355	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.058	0.021	43.322	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.019	0.001	46.372	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.756	-0.837	47.593	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.005	-0.007	48.210	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.013	0.011	48.792	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.043	-0.005	52.037	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.013	-0.007	52.364	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.014	0.006	52.309	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.885	-0.927	55.474	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.922	-0.969	58.104	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.019	-0.007	59.603	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.074	-0.023	56.671	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.045	-0.005	56.647	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.022	-0.008	50.617	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.033	-0.014	48.433	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.002	-0.039	46.077	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.054	0.036	41.656	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.813	-0.914	38.073	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.043	0.035	34.271	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.060	-0.023	33.902	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.739	-0.874	33.265	0.024	0.024	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.847	0.903	30.492	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.072	-0.018	35.291	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.163	0.086	38.297	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.931	0.980	37.378	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.111	-0.073	38.208	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.065	0.051	42.742	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.022	0.003	41.122	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.894	0.944	41.352	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.859	-0.938	45.819	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.900	0.965	46.309	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	99	TRP	0	-0.007	-0.007	48.078	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.038	-0.036	48.571	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.826	0.918	51.747	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.892	0.970	52.204	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.909	0.947	54.493	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.862	-0.922	57.503	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.019	-0.032	57.875	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.033	0.019	57.915	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.040	0.006	52.472	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.980	-0.977	53.149	0.013	0.013	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.861	0.932	53.838	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	TRP	0	-0.025	0.006	48.084	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.007	0.009	47.491	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.063	-0.033	43.334	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.888	-0.951	42.693	0.024	0.024	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.918	-0.960	36.927	0.028	0.028	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.019	-0.016	38.506	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.037	0.010	32.804	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	TRP	0	0.014	-0.002	36.983	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.024	-0.025	33.007	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.035	-0.026	34.990	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.004	0.013	37.831	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.906	-0.972	41.026	0.031	0.031	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.850	0.917	39.573	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.815	-0.886	37.904	0.037	0.037	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.014	-0.013	41.139	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.021	-0.010	44.722	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.000	-0.003	47.936	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.032	-0.010	49.820	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.905	-0.959	52.997	0.018	0.018	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.048	-0.034	52.543	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.030	-0.014	49.498	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.779	-0.870	53.818	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.009	-0.012	54.289	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.012	0.022	47.874	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.019	-0.014	48.538	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	CYS	0	0.007	0.009	43.115	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.012	0.002	45.783	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.053	0.028	44.777	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.079	-0.060	40.560	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.077	0.027	39.966	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.046	0.032	38.832	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.044	-0.020	38.252	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	HIS	0	0.003	0.001	34.900	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.006	0.016	32.931	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.007	0.000	29.576	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.838	-0.933	31.977	0.017	0.017	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.049	-0.034	27.080	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.907	0.940	27.889	-0.033	-0.033	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.073	-0.004	29.695	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.796	-0.858	31.533	0.023	0.023	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.064	0.051	34.280	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.099	-0.117	34.116	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.848	-0.939	30.434	0.030	0.030	0.000	0.000	0.000	0.000
153	A	153	HIS	0	-0.016	-0.006	34.761	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.944	0.960	38.023	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.043	-0.011	35.558	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.012	0.004	37.655	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.008	-0.004	39.559	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.961	0.982	41.848	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.018	-0.004	39.445	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.024	0.029	41.828	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.050	0.036	45.003	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.154	-0.075	45.961	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	MET	0	0.030	0.032	44.989	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.063	-0.018	49.088	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.907	0.962	52.173	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.056	0.008	55.290	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.038	-0.018	57.735	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.001	0.002	56.275	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.039	-0.040	55.215	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.004	0.017	47.742	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.030	-0.012	50.946	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.023	0.016	43.909	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.784	-0.866	46.034	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	HIS	0	0.031	0.008	43.427	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.956	0.990	42.834	0.012	0.012	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.003	0.008	45.057	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	TYR	0	0.038	-0.001	39.189	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.802	-0.885	43.174	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.011	-0.010	45.652	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.007	-0.004	40.679	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.035	-0.025	39.059	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.083	-0.019	42.016	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.008	0.004	44.453	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.009	0.006	40.676	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	CYS	0	-0.053	-0.041	40.325	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.013	-0.004	40.728	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.032	-0.020	42.620	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.041	0.024	43.225	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.013	-0.001	44.882	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.974	0.957	47.018	0.017	0.017	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.022	-0.010	46.034	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.004	0.027	48.676	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.021	-0.065	48.084	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.063	-0.055	47.838	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.976	1.006	49.324	0.012	0.012	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.045	-0.025	46.707	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.964	-0.986	48.605	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.063	-0.027	43.188	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.007	0.004	45.955	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.885	0.932	41.133	0.020	0.020	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.908	-0.936	40.400	-0.037	-0.037	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.027	-0.032	38.157	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.028	0.039	34.680	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.014	-0.026	35.839	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.013	0.016	32.051	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.010	0.010	34.022	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.008	0.019	27.800	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	THR	0	0.022	0.015	32.155	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.024	-0.009	29.439	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	ASN	0	0.015	0.001	31.321	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ASN	0	0.012	-0.023	33.733	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.883	0.952	31.967	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.013	-0.006	34.849	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	HIS	0	0.045	0.032	29.391	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	MET	0	-0.006	-0.019	27.437	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.012	0.012	33.353	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.046	-0.042	30.060	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.009	-0.001	32.920	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.842	-0.909	31.191	-0.054	-0.054	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.022	0.000	34.058	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	THR	0	0.010	0.015	35.722	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.002	-0.021	37.687	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	GLN	0	0.037	0.023	39.725	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.046	-0.035	39.323	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	PRO	0	0.039	-0.012	42.665	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.053	0.041	45.472	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.034	0.001	40.648	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.020	-0.015	42.141	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.907	0.944	41.826	0.046	0.046	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.851	-0.921	46.087	-0.032	-0.032	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.037	-0.013	48.785	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.012	-0.011	46.518	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.012	0.029	44.754	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.027	-0.016	40.741	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.024	-0.021	38.714	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	SER	0	0.014	0.007	34.510	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.937	0.943	31.551	0.060	0.060	0.000	0.000	0.000	0.000
238	A	238	PHE	0	-0.043	-0.005	31.396	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.878	0.923	27.110	0.053	0.053	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.019	0.003	31.044	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	SER	0	0.009	0.002	29.756	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	242	TYR	0	-0.017	-0.007	32.529	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	TYR	0	0.041	0.021	33.962	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.052	-0.010	35.802	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	HIS	0	0.034	0.024	38.732	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	CYS	0	-0.009	0.002	41.507	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.006	0.001	44.492	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.014	0.014	47.968	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	SER	0	0.054	0.021	43.058	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	PHE	0	0.013	0.000	42.696	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.052	-0.057	45.406	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.987	-0.979	46.248	0.010	0.010	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.049	0.021	40.884	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.015	-0.011	45.399	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	GLN	0	-0.017	-0.019	47.334	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.854	-0.928	44.490	0.015	0.015	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.004	0.015	45.752	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	PHE	0	-0.043	-0.032	47.176	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.044	-0.020	49.792	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	GLY	0	-0.007	0.001	51.317	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.933	0.971	53.298	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	262	CYS	0	-0.065	-0.041	54.069	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	GLN	0	0.031	0.020	56.252	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	HIS	0	0.100	0.062	51.699	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.014	-0.005	55.366	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.020	-0.002	52.725	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.017	-0.017	54.243	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.044	-0.004	53.579	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.757	-0.853	52.255	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	270	PHE	0	0.000	-0.008	53.374	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.932	0.991	56.857	0.007	0.007	0.000	0.000	0.000	0.000
272	A	272	PRO	0	0.025	-0.001	57.987	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	TYR	0	0.001	0.011	54.322	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.981	0.990	58.019	0.006	0.006	0.000	0.000	0.000	0.000
275	A	275	PRO	0	0.072	0.029	56.074	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.011	0.009	56.673	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	GLN	0	-0.108	-0.071	57.177	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.031	0.004	58.139	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	TYR	0	-0.111	-0.063	54.974	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.073	0.041	51.564	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	PRO	0	-0.047	0.008	51.987	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	CYS	0	-0.005	-0.014	48.880	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	TYR	0	-0.036	-0.028	45.388	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	PHE	0	0.015	0.005	47.956	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.006	-0.004	48.925	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	HIS	1	0.768	0.885	48.569	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	VAL	0	0.014	0.017	51.645	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.034	-0.027	51.119	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.951	0.991	54.393	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.880	0.950	51.426	-0.015	-0.015	0.000	0.000	0.000	0.000
291	A	291	THR	0	-0.015	0.005	56.165	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	GLY	0	-0.012	-0.002	55.780	0.000	0.000	0.000	0.000	0.000	0.000

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