FMO DATABASE

FMODB ID: V5Y41

Calculation Name: 1GGI-L-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GGI

Chain ID: L

ChEMBL ID:

UniProt ID: P05877

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	213
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2184776.619403
FMO2-HF: Nuclear repulsion	2101657.768544
FMO2-HF: Total energy	-83118.850859
FMO2-MP2: Total energy	-83361.813495

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(L:1:ASP)

Summations of interaction energy for fragment #1(L:1:ASP)

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.
68.903	75.717	1.937	-3.502	-5.248	0.033

Interaction energy analysis for fragmet #1(L:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.887 / q_NPA : -0.951

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	L	3	VAL	0	-0.018	-0.015	3.102	0.571	3.445	0.120	-1.343	-1.650	0.009
4	L	4	LEU	0	-0.002	-0.008	4.853	-5.379	-5.331	-0.001	-0.006	-0.041	0.000
5	L	5	THR	0	-0.016	-0.016	8.182	-0.363	-0.363	0.000	0.000	0.000	0.000
6	L	6	GLN	0	0.020	-0.017	11.203	-0.306	-0.306	0.000	0.000	0.000	0.000
7	L	7	SER	0	-0.117	-0.018	14.310	-0.353	-0.353	0.000	0.000	0.000	0.000
8	L	8	PRO	0	0.091	0.030	17.775	0.052	0.052	0.000	0.000	0.000	0.000
9	L	9	GLY	0	0.076	0.046	18.426	0.525	0.525	0.000	0.000	0.000	0.000
10	L	10	SER	0	-0.028	-0.036	19.360	-0.206	-0.206	0.000	0.000	0.000	0.000
11	L	11	LEU	0	-0.015	-0.003	22.885	-0.149	-0.149	0.000	0.000	0.000	0.000
12	L	12	ALA	0	0.018	0.034	25.447	-0.129	-0.129	0.000	0.000	0.000	0.000
13	L	13	VAL	0	-0.023	-0.003	28.205	-0.127	-0.127	0.000	0.000	0.000	0.000
14	L	14	SER	0	-0.017	-0.033	30.869	-0.186	-0.186	0.000	0.000	0.000	0.000
15	L	15	LEU	0	0.047	0.006	33.602	0.157	0.157	0.000	0.000	0.000	0.000
16	L	16	GLY	0	-0.007	-0.004	34.851	-0.148	-0.148	0.000	0.000	0.000	0.000
17	L	17	GLN	0	-0.015	0.008	31.177	-0.257	-0.257	0.000	0.000	0.000	0.000
18	L	18	ARG	1	0.964	0.985	28.748	-9.911	-9.911	0.000	0.000	0.000	0.000
19	L	19	ALA	0	-0.031	-0.010	26.529	-0.011	-0.011	0.000	0.000	0.000	0.000
20	L	20	THR	0	-0.018	-0.006	22.944	-0.091	-0.091	0.000	0.000	0.000	0.000
21	L	21	ILE	0	-0.018	-0.002	18.333	0.036	0.036	0.000	0.000	0.000	0.000
22	L	22	SER	0	-0.007	-0.018	17.981	-0.228	-0.228	0.000	0.000	0.000	0.000
23	L	23	CYS	0	-0.043	0.015	12.280	0.304	0.304	0.000	0.000	0.000	0.000
24	L	24	ARG	1	0.890	0.936	12.832	-18.287	-18.287	0.000	0.000	0.000	0.000
25	L	25	ALA	0	-0.007	0.004	8.825	1.343	1.343	0.000	0.000	0.000	0.000
26	L	26	SER	0	-0.025	0.009	5.066	-0.149	-0.149	0.000	0.000	0.000	0.000
27	L	27	GLU	-1	-0.908	-0.963	5.463	28.351	28.351	0.000	0.000	0.000	0.000
28	L	27	SER	0	-0.037	-0.031	9.036	-0.296	-0.296	0.000	0.000	0.000	0.000
29	L	27	VAL	0	0.003	0.011	8.691	1.356	1.356	0.000	0.000	0.000	0.000
30	L	27	ASP	-1	-0.769	-0.895	11.036	16.437	16.437	0.000	0.000	0.000	0.000
31	L	27	ASP	-1	-0.875	-0.933	14.010	16.859	16.859	0.000	0.000	0.000	0.000
32	L	28	ASP	-1	-0.981	-0.984	16.090	14.875	14.875	0.000	0.000	0.000	0.000
33	L	29	GLY	0	0.015	0.006	18.704	-0.708	-0.708	0.000	0.000	0.000	0.000
34	L	30	ASN	0	-0.157	-0.085	17.841	-0.339	-0.339	0.000	0.000	0.000	0.000
35	L	31	SER	0	0.072	0.031	15.223	0.235	0.235	0.000	0.000	0.000	0.000
36	L	32	PHE	0	-0.102	-0.050	11.993	-0.709	-0.709	0.000	0.000	0.000	0.000
37	L	33	LEU	0	0.047	0.030	11.485	1.703	1.703	0.000	0.000	0.000	0.000
38	L	34	HIS	0	-0.014	-0.029	13.212	-3.102	-3.102	0.000	0.000	0.000	0.000
39	L	35	TRP	0	-0.004	-0.002	14.855	1.153	1.153	0.000	0.000	0.000	0.000
40	L	36	TYR	0	-0.008	-0.028	14.361	-1.270	-1.270	0.000	0.000	0.000	0.000
41	L	37	GLN	0	-0.006	-0.020	18.371	-0.049	-0.049	0.000	0.000	0.000	0.000
42	L	38	GLN	0	-0.008	-0.025	18.893	0.659	0.659	0.000	0.000	0.000	0.000
43	L	39	LYS	1	0.880	0.946	21.617	-10.987	-10.987	0.000	0.000	0.000	0.000
44	L	40	PRO	0	0.030	0.000	24.515	0.325	0.325	0.000	0.000	0.000	0.000
45	L	41	GLY	0	0.038	0.031	24.749	-0.497	-0.497	0.000	0.000	0.000	0.000
46	L	42	GLN	0	-0.039	-0.018	24.906	0.106	0.106	0.000	0.000	0.000	0.000
47	L	43	PRO	0	0.018	0.013	21.066	0.524	0.524	0.000	0.000	0.000	0.000
48	L	44	PRO	0	-0.004	-0.009	17.012	-0.562	-0.562	0.000	0.000	0.000	0.000
49	L	45	LYS	1	0.962	0.997	19.933	-12.097	-12.097	0.000	0.000	0.000	0.000
50	L	46	LEU	0	-0.021	-0.018	17.720	0.045	0.045	0.000	0.000	0.000	0.000
51	L	47	LEU	0	-0.060	-0.027	20.552	-0.785	-0.785	0.000	0.000	0.000	0.000
52	L	48	ILE	0	0.034	0.030	20.169	-0.658	-0.658	0.000	0.000	0.000	0.000
53	L	49	TYR	0	-0.015	-0.023	18.604	0.856	0.856	0.000	0.000	0.000	0.000
54	L	50	ARG	1	0.952	0.963	17.136	-15.103	-15.103	0.000	0.000	0.000	0.000
55	L	51	SER	0	-0.043	0.012	17.984	-0.791	-0.791	0.000	0.000	0.000	0.000
56	L	52	SER	0	0.003	-0.006	18.973	-0.415	-0.415	0.000	0.000	0.000	0.000
57	L	53	ASN	0	-0.037	-0.006	22.497	-0.334	-0.334	0.000	0.000	0.000	0.000
58	L	54	LEU	0	0.047	0.031	23.161	0.577	0.577	0.000	0.000	0.000	0.000
59	L	55	ILE	0	-0.023	0.003	22.448	-0.196	-0.196	0.000	0.000	0.000	0.000
60	L	56	SER	0	-0.035	-0.034	25.622	-0.425	-0.425	0.000	0.000	0.000	0.000
61	L	57	GLY	0	0.042	0.018	29.224	0.132	0.132	0.000	0.000	0.000	0.000
62	L	58	ILE	0	-0.069	-0.023	25.578	-0.092	-0.092	0.000	0.000	0.000	0.000
63	L	59	PRO	0	-0.012	-0.024	28.721	-0.174	-0.174	0.000	0.000	0.000	0.000
64	L	60	ASP	-1	-0.818	-0.917	29.105	9.512	9.512	0.000	0.000	0.000	0.000
65	L	61	ARG	1	0.851	0.941	30.089	-9.649	-9.649	0.000	0.000	0.000	0.000
66	L	62	PHE	0	-0.042	-0.006	24.369	0.241	0.241	0.000	0.000	0.000	0.000
67	L	63	SER	0	0.001	-0.005	25.328	-0.034	-0.034	0.000	0.000	0.000	0.000
68	L	64	GLY	0	0.030	0.007	21.519	0.346	0.346	0.000	0.000	0.000	0.000
69	L	65	SER	0	-0.019	-0.007	21.132	-0.506	-0.506	0.000	0.000	0.000	0.000
70	L	66	GLY	0	0.017	-0.006	19.129	0.632	0.632	0.000	0.000	0.000	0.000
71	L	67	SER	0	-0.002	0.004	17.792	-0.260	-0.260	0.000	0.000	0.000	0.000
72	L	68	ARG	1	0.992	0.994	13.858	-16.726	-16.726	0.000	0.000	0.000	0.000
73	L	69	THR	0	-0.008	-0.008	11.554	0.706	0.706	0.000	0.000	0.000	0.000
74	L	70	ASP	-1	-0.930	-0.961	13.718	17.379	17.379	0.000	0.000	0.000	0.000
75	L	71	PHE	0	0.049	0.031	13.720	-0.918	-0.918	0.000	0.000	0.000	0.000
76	L	72	THR	0	-0.073	-0.031	17.043	0.139	0.139	0.000	0.000	0.000	0.000
77	L	73	LEU	0	0.050	0.034	19.658	-0.212	-0.212	0.000	0.000	0.000	0.000
78	L	74	THR	0	-0.052	-0.037	21.256	-0.268	-0.268	0.000	0.000	0.000	0.000
79	L	75	ILE	0	0.046	0.024	24.295	-0.064	-0.064	0.000	0.000	0.000	0.000
80	L	76	ASN	0	-0.064	-0.044	27.334	-0.310	-0.310	0.000	0.000	0.000	0.000
81	L	77	PRO	0	0.014	0.037	30.905	-0.039	-0.039	0.000	0.000	0.000	0.000
82	L	78	VAL	0	-0.023	-0.031	29.473	0.093	0.093	0.000	0.000	0.000	0.000
83	L	79	GLU	-1	-0.860	-0.926	31.334	8.186	8.186	0.000	0.000	0.000	0.000
84	L	80	ALA	0	0.006	-0.030	31.614	0.319	0.319	0.000	0.000	0.000	0.000
85	L	81	ASP	-1	-0.952	-0.959	31.360	9.905	9.905	0.000	0.000	0.000	0.000
86	L	82	ASP	-1	-0.785	-0.888	27.184	10.901	10.901	0.000	0.000	0.000	0.000
87	L	83	VAL	0	-0.060	-0.030	26.343	0.526	0.526	0.000	0.000	0.000	0.000
88	L	84	ALA	0	-0.004	-0.001	23.890	-0.095	-0.095	0.000	0.000	0.000	0.000
89	L	85	THR	0	0.020	0.003	18.366	-0.324	-0.324	0.000	0.000	0.000	0.000
90	L	86	TYR	0	-0.031	-0.010	18.987	-0.012	-0.012	0.000	0.000	0.000	0.000
91	L	87	TYR	0	0.025	0.021	13.655	0.343	0.343	0.000	0.000	0.000	0.000
92	L	89	GLN	0	0.039	0.025	10.345	-0.096	-0.096	0.000	0.000	0.000	0.000
93	L	90	GLN	0	0.042	0.014	5.130	-7.024	-7.024	0.000	0.000	0.000	0.000
94	L	91	SER	0	-0.058	-0.035	9.197	1.401	1.401	0.000	0.000	0.000	0.000
95	L	92	ASN	0	-0.002	0.009	8.487	-2.953	-2.953	0.000	0.000	0.000	0.000
96	L	93	GLU	-1	-0.933	-0.961	4.918	32.172	32.172	0.000	0.000	0.000	0.000
97	L	94	ASP	-1	-0.959	-0.954	5.599	34.132	34.132	0.000	0.000	0.000	0.000
98	L	95	PRO	0	-0.010	-0.025	2.692	-7.553	-4.330	1.758	-1.997	-2.984	0.023
99	L	96	LEU	0	0.004	0.011	4.885	-0.855	-0.809	-0.001	-0.003	-0.042	0.000
100	L	97	THR	0	-0.003	0.012	3.010	-2.096	-1.473	0.061	-0.153	-0.531	0.001
101	L	98	PHE	0	0.001	-0.019	6.200	-6.035	-6.035	0.000	0.000	0.000	0.000
102	L	99	GLY	0	0.028	0.021	8.291	2.335	2.335	0.000	0.000	0.000	0.000
103	L	100	ALA	0	-0.051	-0.048	10.394	-0.825	-0.825	0.000	0.000	0.000	0.000
104	L	101	GLY	0	0.033	0.034	12.804	-0.901	-0.901	0.000	0.000	0.000	0.000
105	L	102	THR	0	-0.056	-0.042	15.811	-0.183	-0.183	0.000	0.000	0.000	0.000
106	L	103	LYS	1	0.867	0.950	18.936	-12.613	-12.613	0.000	0.000	0.000	0.000
107	L	104	LEU	0	-0.010	-0.006	22.167	-0.283	-0.283	0.000	0.000	0.000	0.000
108	L	105	GLU	-1	-0.883	-0.948	25.344	11.521	11.521	0.000	0.000	0.000	0.000
109	L	106	ILE	0	0.056	0.024	28.400	-0.083	-0.083	0.000	0.000	0.000	0.000
110	L	107	LYS	1	0.920	0.968	31.956	-8.607	-8.607	0.000	0.000	0.000	0.000
111	L	108	ARG	1	0.843	0.922	34.002	-8.156	-8.156	0.000	0.000	0.000	0.000
112	L	109	ALA	0	-0.025	-0.009	37.653	0.058	0.058	0.000	0.000	0.000	0.000
113	L	110	ASP	-1	-0.883	-0.952	39.192	8.088	8.088	0.000	0.000	0.000	0.000
114	L	111	ALA	0	-0.011	0.001	40.380	-0.211	-0.211	0.000	0.000	0.000	0.000
115	L	112	ALA	0	0.039	0.016	40.742	0.191	0.191	0.000	0.000	0.000	0.000
116	L	113	PRO	0	-0.026	0.009	40.352	-0.068	-0.068	0.000	0.000	0.000	0.000
117	L	114	THR	0	-0.029	-0.028	42.386	-0.200	-0.200	0.000	0.000	0.000	0.000
118	L	115	VAL	0	0.043	0.008	42.839	0.071	0.071	0.000	0.000	0.000	0.000
119	L	116	SER	0	-0.061	-0.036	44.725	-0.283	-0.283	0.000	0.000	0.000	0.000
120	L	117	ILE	0	-0.030	-0.011	45.302	0.162	0.162	0.000	0.000	0.000	0.000
121	L	118	PHE	0	0.002	0.015	45.114	-0.155	-0.155	0.000	0.000	0.000	0.000
122	L	119	PRO	0	0.009	-0.011	46.868	0.118	0.118	0.000	0.000	0.000	0.000
123	L	120	PRO	0	0.021	0.012	47.167	0.044	0.044	0.000	0.000	0.000	0.000
124	L	121	SER	0	0.031	0.042	48.548	-0.132	-0.132	0.000	0.000	0.000	0.000
125	L	122	SER	0	0.026	-0.028	50.243	0.113	0.113	0.000	0.000	0.000	0.000
126	L	123	GLU	-1	-0.889	-0.934	49.818	6.427	6.427	0.000	0.000	0.000	0.000
127	L	124	GLN	0	0.040	0.006	43.765	-0.069	-0.069	0.000	0.000	0.000	0.000
128	L	125	LEU	0	-0.007	0.013	48.412	-0.002	-0.002	0.000	0.000	0.000	0.000
129	L	126	THR	0	-0.113	-0.070	50.902	-0.022	-0.022	0.000	0.000	0.000	0.000
130	L	127	SER	0	-0.004	-0.003	48.024	0.002	0.002	0.000	0.000	0.000	0.000
131	L	128	GLY	0	0.017	0.006	47.857	0.135	0.135	0.000	0.000	0.000	0.000
132	L	129	GLY	0	-0.007	0.003	45.263	0.068	0.068	0.000	0.000	0.000	0.000
133	L	130	ALA	0	-0.030	-0.016	45.588	-0.106	-0.106	0.000	0.000	0.000	0.000
134	L	131	SER	0	0.012	0.024	41.729	0.113	0.113	0.000	0.000	0.000	0.000
135	L	132	VAL	0	-0.020	0.016	43.768	-0.170	-0.170	0.000	0.000	0.000	0.000
136	L	133	VAL	0	-0.022	-0.014	40.837	0.210	0.210	0.000	0.000	0.000	0.000
137	L	134	CYS	0	-0.008	-0.029	41.402	-0.050	-0.050	0.000	0.000	0.000	0.000
138	L	135	PHE	0	-0.021	0.002	39.694	0.247	0.247	0.000	0.000	0.000	0.000
139	L	136	LEU	0	0.013	0.010	38.436	-0.220	-0.220	0.000	0.000	0.000	0.000
140	L	137	ASN	0	0.024	-0.021	39.322	0.129	0.129	0.000	0.000	0.000	0.000
141	L	138	ASN	0	0.019	0.009	39.720	-0.026	-0.026	0.000	0.000	0.000	0.000
142	L	139	PHE	0	-0.061	0.002	35.276	-0.177	-0.177	0.000	0.000	0.000	0.000
143	L	140	TYR	0	0.082	0.036	32.482	0.263	0.263	0.000	0.000	0.000	0.000
144	L	141	PRO	0	-0.049	-0.037	33.156	-0.215	-0.215	0.000	0.000	0.000	0.000
145	L	142	LYS	1	0.982	0.966	25.811	-11.916	-11.916	0.000	0.000	0.000	0.000
146	L	143	ASP	-1	-0.952	-0.955	29.986	10.377	10.377	0.000	0.000	0.000	0.000
147	L	144	ILE	0	-0.008	0.004	32.698	-0.363	-0.363	0.000	0.000	0.000	0.000
148	L	145	ASN	0	-0.026	-0.031	34.343	0.208	0.208	0.000	0.000	0.000	0.000
149	L	146	VAL	0	0.054	0.017	36.520	-0.247	-0.247	0.000	0.000	0.000	0.000
150	L	147	LYS	1	0.901	0.957	38.569	-8.014	-8.014	0.000	0.000	0.000	0.000
151	L	148	TRP	0	0.006	0.002	39.194	-0.332	-0.332	0.000	0.000	0.000	0.000
152	L	149	LYS	1	0.871	0.918	42.557	-6.909	-6.909	0.000	0.000	0.000	0.000
153	L	150	ILE	0	0.003	-0.006	44.687	-0.074	-0.074	0.000	0.000	0.000	0.000
154	L	151	ASP	-1	-0.973	-0.993	48.285	6.182	6.182	0.000	0.000	0.000	0.000
155	L	152	GLY	0	0.011	0.016	50.125	-0.118	-0.118	0.000	0.000	0.000	0.000
156	L	153	SER	0	-0.049	-0.033	47.735	0.090	0.090	0.000	0.000	0.000	0.000
157	L	154	GLU	-1	-0.983	-0.997	40.476	8.080	8.080	0.000	0.000	0.000	0.000
158	L	155	ARG	1	0.867	0.939	41.254	-7.656	-7.656	0.000	0.000	0.000	0.000
159	L	156	GLN	0	0.044	0.015	35.993	0.259	0.259	0.000	0.000	0.000	0.000
160	L	157	ASN	0	-0.034	-0.016	36.853	0.379	0.379	0.000	0.000	0.000	0.000
161	L	158	GLY	0	0.051	0.023	36.278	-0.245	-0.245	0.000	0.000	0.000	0.000
162	L	159	VAL	0	-0.008	0.012	35.883	-0.204	-0.204	0.000	0.000	0.000	0.000
163	L	160	LEU	0	-0.026	-0.008	32.140	0.349	0.349	0.000	0.000	0.000	0.000
164	L	161	ASN	0	0.045	0.012	32.322	-0.377	-0.377	0.000	0.000	0.000	0.000
165	L	162	SER	0	-0.013	0.003	31.172	0.401	0.401	0.000	0.000	0.000	0.000
166	L	163	TRP	0	0.023	0.002	29.867	-0.274	-0.274	0.000	0.000	0.000	0.000
167	L	164	THR	0	0.031	0.032	30.523	0.133	0.133	0.000	0.000	0.000	0.000
168	L	165	ASP	-1	-0.964	-0.991	28.036	11.053	11.053	0.000	0.000	0.000	0.000
169	L	166	GLN	0	0.004	-0.025	29.980	-0.506	-0.506	0.000	0.000	0.000	0.000
170	L	167	ASP	-1	-0.860	-0.917	31.873	8.520	8.520	0.000	0.000	0.000	0.000
171	L	168	SER	0	-0.055	-0.033	33.994	-0.270	-0.270	0.000	0.000	0.000	0.000
172	L	169	LYS	1	0.843	0.922	35.241	-8.180	-8.180	0.000	0.000	0.000	0.000
173	L	170	ASP	-1	-0.776	-0.898	38.660	7.897	7.897	0.000	0.000	0.000	0.000
174	L	171	SER	0	-0.116	-0.060	35.296	-0.015	-0.015	0.000	0.000	0.000	0.000
175	L	172	THR	0	0.026	0.027	35.618	0.158	0.158	0.000	0.000	0.000	0.000
176	L	173	TYR	0	-0.027	-0.002	29.657	0.231	0.231	0.000	0.000	0.000	0.000
177	L	174	SER	0	0.022	-0.001	34.989	-0.449	-0.449	0.000	0.000	0.000	0.000
178	L	175	MET	0	-0.058	-0.013	33.691	0.321	0.321	0.000	0.000	0.000	0.000
179	L	176	SER	0	0.023	0.020	35.493	-0.403	-0.403	0.000	0.000	0.000	0.000
180	L	177	SER	0	-0.034	-0.022	35.960	0.189	0.189	0.000	0.000	0.000	0.000
181	L	178	THR	0	0.048	0.024	37.149	-0.336	-0.336	0.000	0.000	0.000	0.000
182	L	179	LEU	0	0.030	0.026	38.215	0.186	0.186	0.000	0.000	0.000	0.000
183	L	180	THR	0	-0.028	-0.030	39.642	-0.213	-0.213	0.000	0.000	0.000	0.000
184	L	181	LEU	0	-0.024	0.003	41.262	0.089	0.089	0.000	0.000	0.000	0.000
185	L	182	THR	0	0.023	0.011	44.001	-0.011	-0.011	0.000	0.000	0.000	0.000
186	L	183	LYS	1	0.893	0.943	46.249	-6.139	-6.139	0.000	0.000	0.000	0.000
187	L	184	ASP	-1	-0.885	-0.960	49.619	6.070	6.070	0.000	0.000	0.000	0.000
188	L	185	GLU	-1	-0.931	-0.969	45.542	7.069	7.069	0.000	0.000	0.000	0.000
189	L	186	TYR	0	0.043	0.025	48.546	-0.071	-0.071	0.000	0.000	0.000	0.000
190	L	187	GLU	-1	-0.951	-1.024	50.012	5.852	5.852	0.000	0.000	0.000	0.000
191	L	188	ARG	1	0.946	0.992	50.083	-6.504	-6.504	0.000	0.000	0.000	0.000
192	L	189	HIS	0	0.003	0.013	49.721	-0.043	-0.043	0.000	0.000	0.000	0.000
193	L	190	ASN	0	-0.032	-0.033	53.512	-0.006	-0.006	0.000	0.000	0.000	0.000
194	L	191	SER	0	0.011	0.009	52.671	0.008	0.008	0.000	0.000	0.000	0.000
195	L	192	TYR	0	0.085	0.071	46.960	0.143	0.143	0.000	0.000	0.000	0.000
196	L	193	THR	0	0.000	-0.004	47.714	-0.049	-0.049	0.000	0.000	0.000	0.000
197	L	195	GLU	-1	-0.853	-0.908	43.572	6.976	6.976	0.000	0.000	0.000	0.000
198	L	196	ALA	0	0.074	0.051	40.813	0.241	0.241	0.000	0.000	0.000	0.000
199	L	197	THR	0	-0.046	-0.007	39.095	-0.180	-0.180	0.000	0.000	0.000	0.000
200	L	198	HIS	0	0.029	0.002	36.873	0.047	0.047	0.000	0.000	0.000	0.000
201	L	199	LYS	1	0.970	0.980	37.157	-8.330	-8.330	0.000	0.000	0.000	0.000
202	L	200	THR	0	-0.020	-0.013	39.446	-0.170	-0.170	0.000	0.000	0.000	0.000
203	L	201	SER	0	-0.029	-0.022	42.619	-0.270	-0.270	0.000	0.000	0.000	0.000
204	L	202	THR	0	-0.004	0.017	44.027	0.081	0.081	0.000	0.000	0.000	0.000
205	L	203	SER	0	-0.039	0.000	46.629	-0.095	-0.095	0.000	0.000	0.000	0.000
206	L	204	PRO	0	0.010	-0.011	44.758	0.153	0.153	0.000	0.000	0.000	0.000
207	L	205	ILE	0	0.003	0.012	43.889	-0.191	-0.191	0.000	0.000	0.000	0.000
208	L	206	VAL	0	0.026	-0.001	45.312	0.154	0.154	0.000	0.000	0.000	0.000
209	L	207	LYS	1	0.881	0.933	46.751	-6.697	-6.697	0.000	0.000	0.000	0.000
210	L	208	SER	0	0.022	0.004	48.332	0.117	0.117	0.000	0.000	0.000	0.000
211	L	209	PHE	0	-0.024	0.004	48.778	-0.074	-0.074	0.000	0.000	0.000	0.000
212	L	210	ASN	0	-0.009	-0.006	52.739	0.082	0.082	0.000	0.000	0.000	0.000
213	L	211	ARG	1	0.864	0.964	52.728	-6.015	-6.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:1:ASP)