FMO DATABASE

FMODB ID: V5RZ1

Calculation Name: 3GD1-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GD1

Chain ID: E

ChEMBL ID:

UniProt ID: P17870

Base Structure: X-ray

Registration Date: 2023-06-21

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	320
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4546022.416301
FMO2-HF: Nuclear repulsion	4421135.399735
FMO2-HF: Total energy	-124887.016566
FMO2-MP2: Total energy	-125254.569505

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(E:8:VAL)

Summations of interaction energy for fragment #1(E:8: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.
-17.168	-12.746	16.91	-7.415	-13.916	-0.016

Interaction energy analysis for fragmet #1(E:8:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : 0.002

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	E	10	LYS	1	0.948	0.972	3.341	0.577	3.310	0.032	-1.433	-1.332	0.003
4	E	11	LYS	1	0.831	0.908	5.319	0.670	0.674	-0.001	-0.001	-0.001	0.000
5	E	12	ALA	0	0.035	0.010	9.092	0.157	0.157	0.000	0.000	0.000	0.000
6	E	13	SER	0	-0.013	-0.019	11.957	0.070	0.070	0.000	0.000	0.000	0.000
7	E	14	PRO	0	0.079	0.047	15.306	0.052	0.052	0.000	0.000	0.000	0.000
8	E	15	ASN	0	-0.025	-0.001	17.342	0.023	0.023	0.000	0.000	0.000	0.000
9	E	16	GLY	0	0.020	-0.002	16.844	0.031	0.031	0.000	0.000	0.000	0.000
10	E	17	LYS	1	0.870	0.944	15.704	0.244	0.244	0.000	0.000	0.000	0.000
11	E	18	LEU	0	0.037	0.022	13.630	-0.011	-0.011	0.000	0.000	0.000	0.000
12	E	19	THR	0	-0.091	-0.042	8.354	-0.048	-0.048	0.000	0.000	0.000	0.000
13	E	20	VAL	0	0.000	0.001	8.146	0.119	0.119	0.000	0.000	0.000	0.000
14	E	21	TYR	0	0.003	-0.014	3.229	-0.914	-0.507	0.041	-0.085	-0.363	0.000
15	E	22	LEU	0	0.066	0.031	3.171	-0.135	0.483	0.047	-0.154	-0.511	0.000
16	E	23	GLY	0	-0.003	0.027	1.952	-2.568	-1.788	5.522	-4.402	-1.901	0.003
17	E	24	LYS	1	0.908	0.971	2.720	1.368	-1.298	0.230	2.875	-0.439	-0.003
18	E	25	ARG	1	0.914	0.963	5.682	1.487	1.487	0.000	0.000	0.000	0.000
19	E	26	ASP	-1	-0.885	-0.951	7.936	-0.373	-0.373	0.000	0.000	0.000	0.000
20	E	27	PHE	0	-0.027	-0.005	8.226	0.108	0.108	0.000	0.000	0.000	0.000
21	E	28	VAL	0	-0.003	-0.002	12.521	-0.082	-0.082	0.000	0.000	0.000	0.000
22	E	29	ASP	-1	-0.826	-0.897	15.752	0.148	0.148	0.000	0.000	0.000	0.000
23	E	30	HIS	0	0.078	0.036	17.649	-0.026	-0.026	0.000	0.000	0.000	0.000
24	E	31	ILE	0	-0.107	-0.069	22.256	-0.005	-0.005	0.000	0.000	0.000	0.000
25	E	32	ASP	-1	-0.792	-0.898	24.948	0.097	0.097	0.000	0.000	0.000	0.000
26	E	33	LEU	0	-0.044	-0.012	20.268	0.011	0.011	0.000	0.000	0.000	0.000
27	E	34	VAL	0	-0.004	0.011	16.295	-0.009	-0.009	0.000	0.000	0.000	0.000
28	E	35	GLU	-1	-0.911	-0.953	11.309	0.711	0.711	0.000	0.000	0.000	0.000
29	E	36	PRO	0	-0.004	-0.007	12.996	-0.009	-0.009	0.000	0.000	0.000	0.000
30	E	37	VAL	0	-0.029	-0.003	10.084	0.082	0.082	0.000	0.000	0.000	0.000
31	E	38	ASP	-1	-0.789	-0.880	7.024	1.224	1.224	0.000	0.000	0.000	0.000
32	E	39	GLY	0	-0.026	-0.030	5.258	0.104	0.104	0.000	0.000	0.000	0.000
33	E	40	VAL	0	-0.004	-0.010	4.776	-0.029	0.051	-0.001	-0.002	-0.077	0.000
34	E	41	VAL	0	-0.006	-0.004	7.291	-0.211	-0.211	0.000	0.000	0.000	0.000
35	E	42	LEU	0	-0.006	0.004	9.635	0.082	0.082	0.000	0.000	0.000	0.000
36	E	55	VAL	0	-0.067	0.006	13.310	-0.014	-0.014	0.000	0.000	0.000	0.000
37	E	56	THR	0	0.007	0.008	15.886	0.025	0.025	0.000	0.000	0.000	0.000
38	E	57	LEU	0	-0.023	-0.011	12.875	-0.042	-0.042	0.000	0.000	0.000	0.000
39	E	58	THR	0	-0.060	0.009	16.730	0.020	0.020	0.000	0.000	0.000	0.000
40	E	59	CYS	0	-0.006	0.008	19.701	-0.031	-0.031	0.000	0.000	0.000	0.000
41	E	60	ALA	0	0.002	0.014	21.094	0.014	0.014	0.000	0.000	0.000	0.000
42	E	61	PHE	0	0.025	0.026	23.421	-0.014	-0.014	0.000	0.000	0.000	0.000
43	E	62	ARG	1	0.818	0.906	22.684	0.198	0.198	0.000	0.000	0.000	0.000
44	E	63	TYR	0	0.103	-0.005	27.162	0.001	0.001	0.000	0.000	0.000	0.000
45	E	64	GLY	0	0.001	0.013	30.330	0.003	0.003	0.000	0.000	0.000	0.000
46	E	65	ARG	1	0.785	0.863	27.058	0.160	0.160	0.000	0.000	0.000	0.000
47	E	66	GLH	0	0.008	0.028	25.098	0.011	0.011	0.000	0.000	0.000	0.000
48	E	67	ASP	-1	-0.777	-0.882	27.258	-0.193	-0.193	0.000	0.000	0.000	0.000
49	E	68	LEU	0	0.009	-0.002	22.929	-0.012	-0.012	0.000	0.000	0.000	0.000
50	E	69	ASP	-1	-0.775	-0.871	20.094	-0.332	-0.332	0.000	0.000	0.000	0.000
51	E	70	VAL	0	-0.020	-0.008	22.244	0.022	0.022	0.000	0.000	0.000	0.000
52	E	71	LEU	0	-0.071	-0.052	24.722	-0.011	-0.011	0.000	0.000	0.000	0.000
53	E	72	GLY	0	0.033	0.044	28.276	0.008	0.008	0.000	0.000	0.000	0.000
54	E	73	LEU	0	-0.084	-0.016	28.099	0.006	0.006	0.000	0.000	0.000	0.000
55	E	74	THR	0	-0.022	-0.018	31.247	0.003	0.003	0.000	0.000	0.000	0.000
56	E	75	PHE	0	0.036	0.017	31.230	0.009	0.009	0.000	0.000	0.000	0.000
57	E	76	ARG	1	0.869	0.906	23.230	0.067	0.067	0.000	0.000	0.000	0.000
58	E	77	LYS	1	0.952	0.994	28.400	0.023	0.023	0.000	0.000	0.000	0.000
59	E	78	ASP	-1	-0.812	-0.919	25.013	-0.051	-0.051	0.000	0.000	0.000	0.000
60	E	79	LEU	0	-0.042	-0.018	24.877	0.006	0.006	0.000	0.000	0.000	0.000
61	E	80	PHE	0	0.011	0.006	19.478	0.011	0.011	0.000	0.000	0.000	0.000
62	E	81	VAL	0	0.019	0.005	22.352	-0.011	-0.011	0.000	0.000	0.000	0.000
63	E	82	ALA	0	0.079	0.036	18.503	0.024	0.024	0.000	0.000	0.000	0.000
64	E	96	PRO	0	-0.028	-0.020	17.780	0.000	0.000	0.000	0.000	0.000	0.000
65	E	97	LEU	0	0.018	0.008	12.326	0.022	0.022	0.000	0.000	0.000	0.000
66	E	98	THR	0	0.072	0.018	11.112	0.059	0.059	0.000	0.000	0.000	0.000
67	E	99	ARG	1	0.908	0.915	6.363	-1.660	-1.660	0.000	0.000	0.000	0.000
68	E	100	LEU	0	-0.009	-0.031	2.116	1.028	-1.157	4.753	-0.510	-2.057	0.002
69	E	101	GLN	0	-0.054	0.016	6.212	0.099	0.099	0.000	0.000	0.000	0.000
70	E	102	GLU	-1	-0.849	-0.934	8.202	0.585	0.585	0.000	0.000	0.000	0.000
71	E	103	ARG	1	0.887	0.957	5.781	-1.434	-1.434	0.000	0.000	0.000	0.000
72	E	104	LEU	0	0.013	-0.014	2.238	-0.127	-0.343	2.462	-0.432	-1.814	-0.005
73	E	105	ILE	0	-0.002	0.028	6.221	-0.223	-0.223	0.000	0.000	0.000	0.000
74	E	106	LYS	1	1.027	0.996	8.777	-0.622	-0.622	0.000	0.000	0.000	0.000
75	E	107	LYS	1	0.844	0.942	2.948	-2.696	-2.163	0.077	-0.113	-0.497	0.001
76	E	108	LEU	0	-0.005	-0.017	7.683	-0.180	-0.180	0.000	0.000	0.000	0.000
77	E	109	GLY	0	-0.032	-0.020	9.696	-0.105	-0.105	0.000	0.000	0.000	0.000
78	E	110	GLU	-1	-0.897	-0.936	10.564	0.429	0.429	0.000	0.000	0.000	0.000
79	E	111	HIS	0	-0.025	0.004	12.930	0.043	0.043	0.000	0.000	0.000	0.000
80	E	112	ALA	0	-0.010	-0.004	9.733	-0.041	-0.041	0.000	0.000	0.000	0.000
81	E	113	TYR	0	-0.034	-0.015	11.520	0.012	0.012	0.000	0.000	0.000	0.000
82	E	114	PRO	0	-0.013	-0.012	9.645	-0.013	-0.013	0.000	0.000	0.000	0.000
83	E	115	PHE	0	-0.033	-0.007	8.390	-0.101	-0.101	0.000	0.000	0.000	0.000
84	E	116	THR	0	0.036	0.011	10.405	0.068	0.068	0.000	0.000	0.000	0.000
85	E	117	PHE	0	-0.068	-0.032	12.581	-0.079	-0.079	0.000	0.000	0.000	0.000
86	E	118	GLU	-1	-0.859	-0.933	15.026	0.351	0.351	0.000	0.000	0.000	0.000
87	E	119	ILE	0	-0.068	-0.036	15.181	-0.043	-0.043	0.000	0.000	0.000	0.000
88	E	120	PRO	0	0.039	0.008	18.908	0.007	0.007	0.000	0.000	0.000	0.000
89	E	121	PRO	0	0.037	0.038	21.704	-0.008	-0.008	0.000	0.000	0.000	0.000
90	E	122	ASN	0	-0.015	-0.017	23.557	-0.010	-0.010	0.000	0.000	0.000	0.000
91	E	123	LEU	0	-0.024	-0.006	21.530	-0.013	-0.013	0.000	0.000	0.000	0.000
92	E	124	PRO	0	-0.005	0.007	22.265	0.000	0.000	0.000	0.000	0.000	0.000
93	E	125	CYS	0	0.015	0.020	20.130	0.003	0.003	0.000	0.000	0.000	0.000
94	E	126	SER	0	0.014	0.015	17.728	-0.011	-0.011	0.000	0.000	0.000	0.000
95	E	127	VAL	0	0.010	-0.003	19.936	0.004	0.004	0.000	0.000	0.000	0.000
96	E	128	THR	0	-0.122	-0.070	22.550	-0.017	-0.017	0.000	0.000	0.000	0.000
97	E	129	LEU	0	0.024	0.044	24.720	-0.009	-0.009	0.000	0.000	0.000	0.000
98	E	130	GLN	0	-0.022	-0.043	24.908	-0.012	-0.012	0.000	0.000	0.000	0.000
99	E	131	PRO	0	0.011	0.016	29.456	0.000	0.000	0.000	0.000	0.000	0.000
100	E	132	GLY	0	-0.001	0.020	32.391	-0.009	-0.009	0.000	0.000	0.000	0.000
101	E	133	PRO	0	-0.010	0.030	35.002	-0.005	-0.005	0.000	0.000	0.000	0.000
102	E	134	GLU	-1	-0.854	-0.933	36.170	-0.081	-0.081	0.000	0.000	0.000	0.000
103	E	135	ASP	-1	-0.812	-0.904	38.266	-0.066	-0.066	0.000	0.000	0.000	0.000
104	E	136	THR	0	-0.020	-0.037	38.550	-0.003	-0.003	0.000	0.000	0.000	0.000
105	E	137	GLY	0	0.055	0.028	35.513	-0.005	-0.005	0.000	0.000	0.000	0.000
106	E	138	LYS	1	0.832	0.900	33.957	0.063	0.063	0.000	0.000	0.000	0.000
107	E	139	ALA	0	0.005	0.011	29.347	0.001	0.001	0.000	0.000	0.000	0.000
108	E	140	CYS	0	-0.075	-0.027	28.221	0.006	0.006	0.000	0.000	0.000	0.000
109	E	141	GLY	0	0.048	0.027	24.968	-0.010	-0.010	0.000	0.000	0.000	0.000
110	E	142	VAL	0	-0.012	0.013	21.837	0.002	0.002	0.000	0.000	0.000	0.000
111	E	143	ASP	-1	-0.879	-0.937	19.639	-0.203	-0.203	0.000	0.000	0.000	0.000
112	E	144	TYR	0	0.034	-0.010	15.621	0.044	0.044	0.000	0.000	0.000	0.000
113	E	145	GLU	-1	-0.921	-0.960	15.824	-0.261	-0.261	0.000	0.000	0.000	0.000
114	E	146	VAL	0	0.021	-0.008	11.042	0.039	0.039	0.000	0.000	0.000	0.000
115	E	147	LYS	1	0.900	0.936	14.339	0.007	0.007	0.000	0.000	0.000	0.000
116	E	148	ALA	0	0.071	0.002	12.826	0.043	0.043	0.000	0.000	0.000	0.000
117	E	149	PHE	0	0.022	0.007	14.732	-0.029	-0.029	0.000	0.000	0.000	0.000
118	E	160	LYS	1	1.003	0.985	22.930	0.089	0.089	0.000	0.000	0.000	0.000
119	E	161	ARG	1	1.005	1.000	20.743	0.161	0.161	0.000	0.000	0.000	0.000
120	E	162	ASN	0	-0.022	-0.004	19.080	-0.034	-0.034	0.000	0.000	0.000	0.000
121	E	163	SER	0	0.015	0.006	16.780	0.042	0.042	0.000	0.000	0.000	0.000
122	E	164	VAL	0	-0.043	0.002	12.086	-0.039	-0.039	0.000	0.000	0.000	0.000
123	E	165	ARG	1	0.998	0.992	14.163	0.205	0.205	0.000	0.000	0.000	0.000
124	E	166	LEU	0	-0.063	-0.017	8.430	-0.108	-0.108	0.000	0.000	0.000	0.000
125	E	167	VAL	0	0.068	0.059	12.983	0.066	0.066	0.000	0.000	0.000	0.000
126	E	168	ILE	0	0.020	0.008	10.030	-0.134	-0.134	0.000	0.000	0.000	0.000
127	E	169	ARG	1	0.894	0.936	12.669	0.409	0.409	0.000	0.000	0.000	0.000
128	E	170	LYS	1	0.824	0.932	13.754	-0.043	-0.043	0.000	0.000	0.000	0.000
129	E	171	VAL	0	0.006	-0.009	14.946	-0.027	-0.027	0.000	0.000	0.000	0.000
130	E	172	GLN	0	0.076	0.010	17.656	0.048	0.048	0.000	0.000	0.000	0.000
131	E	173	TYR	0	-0.006	0.019	18.088	-0.033	-0.033	0.000	0.000	0.000	0.000
132	E	174	ALA	0	0.019	0.009	20.820	0.016	0.016	0.000	0.000	0.000	0.000
133	E	175	PRO	0	-0.023	-0.005	23.372	0.006	0.006	0.000	0.000	0.000	0.000
134	E	176	GLU	-1	-0.880	-0.966	25.570	0.045	0.045	0.000	0.000	0.000	0.000
135	E	177	ARG	1	0.933	0.960	28.664	-0.053	-0.053	0.000	0.000	0.000	0.000
136	E	178	PRO	0	0.084	0.069	31.698	-0.006	-0.006	0.000	0.000	0.000	0.000
137	E	179	GLY	0	-0.082	-0.059	34.515	-0.005	-0.005	0.000	0.000	0.000	0.000
138	E	180	PRO	0	-0.006	0.021	37.368	-0.003	-0.003	0.000	0.000	0.000	0.000
139	E	181	GLN	0	-0.038	-0.039	37.701	-0.002	-0.002	0.000	0.000	0.000	0.000
140	E	182	PRO	0	-0.048	0.002	36.236	0.001	0.001	0.000	0.000	0.000	0.000
141	E	183	THR	0	-0.007	-0.026	38.932	-0.002	-0.002	0.000	0.000	0.000	0.000
142	E	184	ALA	0	0.012	0.019	41.398	-0.002	-0.002	0.000	0.000	0.000	0.000
143	E	185	GLU	-1	-0.940	-0.956	42.369	-0.001	-0.001	0.000	0.000	0.000	0.000
144	E	186	THR	0	0.036	-0.008	45.265	-0.001	-0.001	0.000	0.000	0.000	0.000
145	E	187	THR	0	-0.051	-0.030	48.833	-0.002	-0.002	0.000	0.000	0.000	0.000
146	E	188	ARG	1	0.944	0.983	51.414	0.005	0.005	0.000	0.000	0.000	0.000
147	E	189	GLN	0	0.006	0.009	53.781	0.001	0.001	0.000	0.000	0.000	0.000
148	E	190	PHE	0	0.086	0.041	56.733	0.001	0.001	0.000	0.000	0.000	0.000
149	E	191	LEU	0	-0.035	-0.031	56.819	-0.001	-0.001	0.000	0.000	0.000	0.000
150	E	192	MET	0	-0.036	-0.030	61.208	0.000	0.000	0.000	0.000	0.000	0.000
151	E	193	SER	0	-0.035	-0.047	62.743	0.000	0.000	0.000	0.000	0.000	0.000
152	E	194	ASP	-1	-0.863	-0.920	64.211	-0.009	-0.009	0.000	0.000	0.000	0.000
153	E	195	LYS	1	0.930	0.982	62.763	0.007	0.007	0.000	0.000	0.000	0.000
154	E	196	PRO	0	-0.002	0.016	57.979	-0.001	-0.001	0.000	0.000	0.000	0.000
155	E	197	LEU	0	-0.014	-0.004	54.138	0.000	0.000	0.000	0.000	0.000	0.000
156	E	198	HIS	0	-0.022	-0.023	51.858	-0.001	-0.001	0.000	0.000	0.000	0.000
157	E	199	LEU	0	0.006	0.015	46.990	0.000	0.000	0.000	0.000	0.000	0.000
158	E	200	GLU	-1	-0.921	-0.962	47.501	0.000	0.000	0.000	0.000	0.000	0.000
159	E	201	ALA	0	0.010	-0.001	42.991	-0.001	-0.001	0.000	0.000	0.000	0.000
160	E	202	SER	0	0.032	0.001	41.221	0.003	0.003	0.000	0.000	0.000	0.000
161	E	203	LEU	0	-0.010	0.001	35.155	-0.005	-0.005	0.000	0.000	0.000	0.000
162	E	204	ASP	-1	-0.768	-0.866	34.082	-0.002	-0.002	0.000	0.000	0.000	0.000
163	E	205	LYS	1	0.897	0.935	27.600	-0.012	-0.012	0.000	0.000	0.000	0.000
164	E	206	GLU	-1	-0.836	-0.947	32.021	0.026	0.026	0.000	0.000	0.000	0.000
165	E	207	ILE	0	-0.072	-0.057	26.572	0.000	0.000	0.000	0.000	0.000	0.000
166	E	208	TYR	0	-0.020	0.003	27.438	0.004	0.004	0.000	0.000	0.000	0.000
167	E	209	TYR	0	0.005	-0.003	21.599	0.009	0.009	0.000	0.000	0.000	0.000
168	E	210	HIS	0	0.102	0.023	20.913	-0.008	-0.008	0.000	0.000	0.000	0.000
169	E	211	GLY	0	-0.039	-0.009	22.687	0.004	0.004	0.000	0.000	0.000	0.000
170	E	212	GLU	-1	-0.919	-0.956	23.874	0.000	0.000	0.000	0.000	0.000	0.000
171	E	213	PRO	0	-0.094	-0.050	25.999	-0.002	-0.002	0.000	0.000	0.000	0.000
172	E	214	ILE	0	0.009	0.003	29.707	0.007	0.007	0.000	0.000	0.000	0.000
173	E	215	SER	0	-0.023	0.003	32.415	-0.004	-0.004	0.000	0.000	0.000	0.000
174	E	216	VAL	0	0.018	-0.004	35.861	0.003	0.003	0.000	0.000	0.000	0.000
175	E	217	ASN	0	0.006	0.003	38.854	-0.002	-0.002	0.000	0.000	0.000	0.000
176	E	218	VAL	0	-0.030	-0.021	42.182	0.001	0.001	0.000	0.000	0.000	0.000
177	E	219	HIS	0	0.058	0.007	45.114	0.000	0.000	0.000	0.000	0.000	0.000
178	E	220	VAL	0	-0.033	-0.011	48.577	0.001	0.001	0.000	0.000	0.000	0.000
179	E	221	THR	0	0.018	0.011	51.480	0.001	0.001	0.000	0.000	0.000	0.000
180	E	222	ASN	0	-0.008	0.035	55.001	0.001	0.001	0.000	0.000	0.000	0.000
181	E	223	ASN	0	-0.011	0.017	57.194	0.000	0.000	0.000	0.000	0.000	0.000
182	E	224	THR	0	-0.072	-0.074	59.463	0.000	0.000	0.000	0.000	0.000	0.000
183	E	225	ASN	0	0.042	-0.007	61.715	-0.001	-0.001	0.000	0.000	0.000	0.000
184	E	226	LYS	1	0.930	0.974	59.708	0.017	0.017	0.000	0.000	0.000	0.000
185	E	227	THR	0	0.068	0.023	56.963	0.001	0.001	0.000	0.000	0.000	0.000
186	E	228	VAL	0	-0.023	-0.001	51.381	-0.001	-0.001	0.000	0.000	0.000	0.000
187	E	229	LYS	1	0.917	0.961	53.709	0.027	0.027	0.000	0.000	0.000	0.000
188	E	230	LYS	1	1.000	1.011	47.714	0.041	0.041	0.000	0.000	0.000	0.000
189	E	231	ILE	0	0.011	0.013	44.648	0.002	0.002	0.000	0.000	0.000	0.000
190	E	232	LYS	1	0.795	0.899	43.144	0.047	0.047	0.000	0.000	0.000	0.000
191	E	233	ILE	0	0.073	0.058	38.405	0.003	0.003	0.000	0.000	0.000	0.000
192	E	234	SER	0	-0.061	-0.041	37.152	-0.006	-0.006	0.000	0.000	0.000	0.000
193	E	235	VAL	0	0.070	0.058	31.758	0.006	0.006	0.000	0.000	0.000	0.000
194	E	236	ARG	1	0.876	0.936	34.719	0.042	0.042	0.000	0.000	0.000	0.000
195	E	237	GLN	0	0.056	0.009	27.917	0.002	0.002	0.000	0.000	0.000	0.000
196	E	238	TYR	0	-0.130	-0.110	32.787	-0.003	-0.003	0.000	0.000	0.000	0.000
197	E	239	ALA	0	0.062	0.038	31.177	0.003	0.003	0.000	0.000	0.000	0.000
198	E	240	ASP	-1	-0.899	-0.939	32.810	-0.038	-0.038	0.000	0.000	0.000	0.000
199	E	241	ILE	0	-0.029	-0.018	31.946	-0.001	-0.001	0.000	0.000	0.000	0.000
200	E	242	CYS	0	-0.012	-0.014	32.822	0.006	0.006	0.000	0.000	0.000	0.000
201	E	243	LEU	0	0.001	0.019	30.403	0.004	0.004	0.000	0.000	0.000	0.000
202	E	244	PHE	0	-0.053	-0.023	34.076	-0.006	-0.006	0.000	0.000	0.000	0.000
203	E	245	ASN	0	-0.036	-0.026	35.523	0.005	0.005	0.000	0.000	0.000	0.000
204	E	246	THR	0	0.052	0.023	36.658	-0.004	-0.004	0.000	0.000	0.000	0.000
205	E	247	ALA	0	0.006	0.011	37.151	-0.002	-0.002	0.000	0.000	0.000	0.000
206	E	248	GLN	0	-0.008	-0.007	36.831	0.001	0.001	0.000	0.000	0.000	0.000
207	E	249	TYR	0	-0.025	-0.016	34.198	0.000	0.000	0.000	0.000	0.000	0.000
208	E	250	LYS	1	0.925	0.957	35.610	0.048	0.048	0.000	0.000	0.000	0.000
209	E	251	CYS	0	0.008	0.008	33.440	-0.003	-0.003	0.000	0.000	0.000	0.000
210	E	252	PRO	0	-0.037	-0.008	34.579	0.003	0.003	0.000	0.000	0.000	0.000
211	E	253	VAL	0	0.001	0.025	29.744	-0.006	-0.006	0.000	0.000	0.000	0.000
212	E	254	ALA	0	0.075	0.036	31.224	-0.009	-0.009	0.000	0.000	0.000	0.000
213	E	255	MET	0	-0.021	-0.018	33.228	0.008	0.008	0.000	0.000	0.000	0.000
214	E	256	GLU	-1	-0.892	-0.952	36.613	-0.055	-0.055	0.000	0.000	0.000	0.000
215	E	257	GLU	-1	-0.937	-0.968	39.100	-0.050	-0.050	0.000	0.000	0.000	0.000
216	E	258	ALA	0	0.100	0.032	42.498	-0.001	-0.001	0.000	0.000	0.000	0.000
217	E	259	ASP	-1	-0.966	-0.976	45.161	-0.041	-0.041	0.000	0.000	0.000	0.000
218	E	260	ASP	-1	-0.785	-0.871	46.005	-0.032	-0.032	0.000	0.000	0.000	0.000
219	E	261	THR	0	-0.036	-0.019	49.363	0.001	0.001	0.000	0.000	0.000	0.000
220	E	262	VAL	0	-0.014	-0.003	52.019	0.001	0.001	0.000	0.000	0.000	0.000
221	E	263	ALA	0	0.026	0.001	54.518	0.000	0.000	0.000	0.000	0.000	0.000
222	E	264	PRO	0	-0.010	-0.020	58.224	0.001	0.001	0.000	0.000	0.000	0.000
223	E	265	SER	0	-0.028	-0.007	60.718	0.001	0.001	0.000	0.000	0.000	0.000
224	E	266	SER	0	-0.059	-0.011	56.801	0.001	0.001	0.000	0.000	0.000	0.000
225	E	267	THR	0	-0.006	-0.018	53.512	0.001	0.001	0.000	0.000	0.000	0.000
226	E	268	PHE	0	-0.038	-0.017	47.498	0.000	0.000	0.000	0.000	0.000	0.000
227	E	269	CYS	0	-0.021	-0.022	48.189	0.002	0.002	0.000	0.000	0.000	0.000
228	E	270	LYS	1	0.874	0.960	43.570	0.031	0.031	0.000	0.000	0.000	0.000
229	E	271	VAL	0	0.021	0.007	39.284	0.001	0.001	0.000	0.000	0.000	0.000
230	E	272	TYR	0	-0.082	-0.057	39.624	0.000	0.000	0.000	0.000	0.000	0.000
231	E	273	THR	0	0.030	0.006	33.396	0.005	0.005	0.000	0.000	0.000	0.000
232	E	274	LEU	0	0.011	0.025	33.600	-0.006	-0.006	0.000	0.000	0.000	0.000
233	E	275	THR	0	0.050	0.030	27.437	0.007	0.007	0.000	0.000	0.000	0.000
234	E	276	PRO	0	-0.042	-0.022	28.011	-0.010	-0.010	0.000	0.000	0.000	0.000
235	E	277	PHE	0	0.045	0.028	22.476	-0.010	-0.010	0.000	0.000	0.000	0.000
236	E	278	LEU	0	-0.047	0.000	22.050	0.005	0.005	0.000	0.000	0.000	0.000
237	E	279	ALA	0	0.025	0.004	24.443	-0.002	-0.002	0.000	0.000	0.000	0.000
238	E	280	ASN	0	-0.050	-0.028	25.764	0.005	0.005	0.000	0.000	0.000	0.000
239	E	281	ASN	0	-0.053	-0.016	28.323	0.016	0.016	0.000	0.000	0.000	0.000
240	E	282	ARG	1	1.087	1.226	24.970	0.170	0.170	0.000	0.000	0.000	0.000
241	E	283	DGL	0	-0.807	-0.989	31.153	0.005	0.005	0.000	0.000	0.000	0.000
242	E	284	LYS	0	0.740	0.790	36.892	-0.013	-0.013	0.000	0.000	0.000	0.000
243	E	285	ARG	1	0.868	0.898	32.831	0.114	0.114	0.000	0.000	0.000	0.000
244	E	286	GLY	0	0.033	-0.005	31.376	-0.012	-0.012	0.000	0.000	0.000	0.000
245	E	287	LEU	0	-0.101	-0.036	28.394	0.009	0.009	0.000	0.000	0.000	0.000
246	E	288	ALA	0	0.028	0.005	27.470	-0.009	-0.009	0.000	0.000	0.000	0.000
247	E	289	LEU	0	-0.045	-0.006	22.643	0.003	0.003	0.000	0.000	0.000	0.000
248	E	290	ASP	-1	-0.757	-0.892	19.044	-0.182	-0.182	0.000	0.000	0.000	0.000
249	E	291	GLY	0	0.051	0.004	18.504	-0.016	-0.016	0.000	0.000	0.000	0.000
250	E	292	LYS	1	0.829	0.890	18.992	0.371	0.371	0.000	0.000	0.000	0.000
251	E	293	LEU	0	0.004	0.008	20.359	-0.016	-0.016	0.000	0.000	0.000	0.000
252	E	294	LYS	1	0.920	0.963	18.202	0.425	0.425	0.000	0.000	0.000	0.000
253	E	295	HIS	0	0.027	0.010	15.225	0.012	0.012	0.000	0.000	0.000	0.000
254	E	296	GLU	-1	-0.829	-0.863	17.041	-0.386	-0.386	0.000	0.000	0.000	0.000
255	E	297	ASP	-1	-0.865	-0.941	13.322	-0.755	-0.755	0.000	0.000	0.000	0.000
256	E	298	THR	0	-0.170	-0.086	15.866	0.033	0.033	0.000	0.000	0.000	0.000
257	E	299	ASN	0	-0.004	-0.019	18.225	-0.022	-0.022	0.000	0.000	0.000	0.000
258	E	300	LEU	0	-0.017	-0.023	21.060	0.006	0.006	0.000	0.000	0.000	0.000
259	E	301	ALA	0	-0.021	-0.015	23.271	0.007	0.007	0.000	0.000	0.000	0.000
260	E	302	SER	0	0.045	0.023	21.564	0.012	0.012	0.000	0.000	0.000	0.000
261	E	303	SER	0	-0.020	-0.022	23.965	-0.004	-0.004	0.000	0.000	0.000	0.000
262	E	304	THR	0	-0.070	-0.020	26.586	0.010	0.010	0.000	0.000	0.000	0.000
263	E	305	LEU	0	0.023	0.035	26.489	0.001	0.001	0.000	0.000	0.000	0.000
264	E	306	LEU	0	-0.051	-0.053	28.500	-0.003	-0.003	0.000	0.000	0.000	0.000
265	E	307	ARG	1	0.875	0.944	26.413	-0.086	-0.086	0.000	0.000	0.000	0.000
266	E	308	GLU	-1	-0.882	-0.951	32.727	0.034	0.034	0.000	0.000	0.000	0.000
267	E	309	GLY	0	-0.026	-0.008	36.307	0.003	0.003	0.000	0.000	0.000	0.000
268	E	310	ALA	0	-0.008	0.010	32.309	0.001	0.001	0.000	0.000	0.000	0.000
269	E	311	ASN	0	0.018	-0.008	33.684	-0.009	-0.009	0.000	0.000	0.000	0.000
270	E	312	ARG	1	1.059	1.006	32.590	0.013	0.013	0.000	0.000	0.000	0.000
271	E	313	GLU	-1	-0.826	-0.906	32.152	-0.012	-0.012	0.000	0.000	0.000	0.000
272	E	314	ILE	0	-0.093	-0.059	30.240	-0.006	-0.006	0.000	0.000	0.000	0.000
273	E	315	LEU	0	-0.048	-0.040	27.568	0.001	0.001	0.000	0.000	0.000	0.000
274	E	316	GLY	0	-0.012	0.001	27.967	-0.008	-0.008	0.000	0.000	0.000	0.000
275	E	317	ILE	0	-0.074	-0.044	27.783	-0.004	-0.004	0.000	0.000	0.000	0.000
276	E	318	ILE	0	0.008	0.015	28.495	0.005	0.005	0.000	0.000	0.000	0.000
277	E	319	VAL	0	-0.032	-0.019	27.594	-0.005	-0.005	0.000	0.000	0.000	0.000
278	E	320	SER	0	0.004	0.006	30.273	0.009	0.009	0.000	0.000	0.000	0.000
279	E	321	TYR	0	0.029	0.006	26.746	-0.014	-0.014	0.000	0.000	0.000	0.000
280	E	322	LYS	1	0.934	0.976	32.769	0.030	0.030	0.000	0.000	0.000	0.000
281	E	323	VAL	0	0.041	0.022	34.969	-0.007	-0.007	0.000	0.000	0.000	0.000
282	E	324	LYS	1	0.842	0.944	37.311	0.039	0.039	0.000	0.000	0.000	0.000
283	E	325	VAL	0	0.072	0.038	40.661	-0.004	-0.004	0.000	0.000	0.000	0.000
284	E	326	LYS	1	0.899	0.940	43.233	0.043	0.043	0.000	0.000	0.000	0.000
285	E	327	LEU	0	0.022	0.013	46.159	-0.002	-0.002	0.000	0.000	0.000	0.000
286	E	328	VAL	0	-0.003	-0.013	49.170	0.000	0.000	0.000	0.000	0.000	0.000
287	E	329	VAL	0	-0.011	0.001	51.489	0.000	0.000	0.000	0.000	0.000	0.000
288	E	330	SER	0	-0.005	-0.004	54.951	-0.001	-0.001	0.000	0.000	0.000	0.000
289	E	331	ARG	1	0.831	0.891	57.613	0.022	0.022	0.000	0.000	0.000	0.000
290	E	332	GLY	0	0.013	0.021	60.797	0.001	0.001	0.000	0.000	0.000	0.000
291	E	333	GLY	0	0.034	0.015	62.828	0.000	0.000	0.000	0.000	0.000	0.000
292	E	334	LEU	0	0.004	0.008	65.323	-0.001	-0.001	0.000	0.000	0.000	0.000
293	E	335	LEU	0	0.042	0.006	61.231	-0.001	-0.001	0.000	0.000	0.000	0.000
294	E	336	GLY	0	-0.001	0.000	61.453	-0.001	-0.001	0.000	0.000	0.000	0.000
295	E	337	ASP	-1	-0.833	-0.940	57.097	-0.028	-0.028	0.000	0.000	0.000	0.000
296	E	338	LEU	0	-0.038	-0.001	56.419	-0.001	-0.001	0.000	0.000	0.000	0.000
297	E	339	ALA	0	-0.006	0.020	57.692	-0.001	-0.001	0.000	0.000	0.000	0.000
298	E	340	SER	0	-0.030	-0.032	54.789	0.001	0.001	0.000	0.000	0.000	0.000
299	E	341	SER	0	-0.029	-0.005	54.767	0.000	0.000	0.000	0.000	0.000	0.000
300	E	342	ASP	-1	-0.910	-0.969	49.735	-0.032	-0.032	0.000	0.000	0.000	0.000
301	E	343	VAL	0	0.010	0.020	50.397	0.001	0.001	0.000	0.000	0.000	0.000
302	E	344	ALA	0	-0.047	-0.027	45.571	-0.002	-0.002	0.000	0.000	0.000	0.000
303	E	345	VAL	0	0.052	0.049	44.101	0.001	0.001	0.000	0.000	0.000	0.000
304	E	346	GLU	-1	-0.908	-0.968	40.581	-0.035	-0.035	0.000	0.000	0.000	0.000
305	E	347	LEU	0	0.057	0.046	38.559	0.003	0.003	0.000	0.000	0.000	0.000
306	E	348	PRO	0	0.012	0.011	36.383	-0.006	-0.006	0.000	0.000	0.000	0.000
307	E	349	PHE	0	0.023	0.005	29.615	0.001	0.001	0.000	0.000	0.000	0.000
308	E	350	THR	0	0.002	0.007	27.368	-0.002	-0.002	0.000	0.000	0.000	0.000
309	E	351	LEU	0	0.000	0.015	24.846	0.003	0.003	0.000	0.000	0.000	0.000
310	E	352	MET	0	-0.039	-0.004	22.584	0.001	0.001	0.000	0.000	0.000	0.000
311	E	353	HIS	0	0.019	-0.010	15.006	0.016	0.016	0.000	0.000	0.000	0.000
312	E	354	PRO	0	-0.023	-0.007	16.512	0.030	0.030	0.000	0.000	0.000	0.000
313	E	355	LYS	1	0.952	0.958	17.543	-0.045	-0.045	0.000	0.000	0.000	0.000
314	E	356	PRO	0	-0.054	0.000	12.869	0.071	0.071	0.000	0.000	0.000	0.000
315	E	388	PHE	0	-0.084	-0.066	2.174	-0.530	-0.357	3.241	-0.928	-2.486	0.002
316	E	389	GLU	-1	-0.889	-0.935	2.765	-13.482	-9.321	0.507	-2.230	-2.438	-0.019
317	E	390	ASP	-1	-0.888	-0.927	5.431	-1.824	-1.824	0.000	0.000	0.000	0.000
318	E	391	PHE	0	0.021	-0.021	6.912	-0.330	-0.330	0.000	0.000	0.000	0.000
319	E	392	ALA	0	-0.090	-0.043	9.108	0.244	0.244	0.000	0.000	0.000	0.000
320	E	393	ARG	1	0.898	0.942	11.296	0.618	0.618	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:8:VAL)