FMO DATABASE

FMODB ID: 8947Y

Calculation Name: 3CRM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CRM

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HUL9

Base Structure: X-ray

Registration Date: 2023-09-23

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	236
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2934220.68912
FMO2-HF: Nuclear repulsion	2842375.138501
FMO2-HF: Total energy	-91845.550619
FMO2-MP2: Total energy	-92113.632509

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

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.
0.924	2.466	-0.02	-0.622	-0.9	0.003

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.018

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	5	PRO	0	0.039	0.027	3.800	-0.435	1.107	-0.020	-0.622	-0.900	0.003
4	A	6	PRO	0	0.041	0.018	6.014	0.518	0.518	0.000	0.000	0.000	0.000
5	A	7	ALA	0	0.031	0.015	8.434	0.069	0.069	0.000	0.000	0.000	0.000
6	A	8	ILE	0	0.001	0.010	11.983	0.063	0.063	0.000	0.000	0.000	0.000
7	A	9	PHE	0	-0.021	-0.006	15.108	0.016	0.016	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.029	0.008	18.145	0.021	0.021	0.000	0.000	0.000	0.000
9	A	11	MET	0	0.019	0.018	20.226	0.016	0.016	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.038	0.001	24.086	0.008	0.008	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.058	-0.019	27.538	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	14	THR	0	0.016	0.000	31.111	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.033	-0.037	33.376	0.005	0.005	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.007	0.009	30.231	0.004	0.004	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.066	0.053	31.174	0.001	0.001	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.887	0.950	26.112	0.138	0.138	0.000	0.000	0.000	0.000
17	A	19	THR	0	0.034	0.004	26.276	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.849	-0.907	27.496	-0.113	-0.113	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.034	-0.015	23.117	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.001	-0.014	22.757	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	23	MET	0	-0.008	0.005	23.080	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.035	0.030	24.831	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.034	-0.036	18.693	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.041	-0.021	20.188	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.842	-0.880	21.620	-0.152	-0.152	0.000	0.000	0.000	0.000
26	A	28	ALA	0	-0.073	-0.024	20.564	0.011	0.011	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.044	-0.032	14.760	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	30	PRO	0	0.041	0.037	14.812	0.008	0.008	0.000	0.000	0.000	0.000
29	A	31	CYS	0	-0.020	-0.001	15.809	-0.077	-0.077	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.890	-0.951	17.329	-0.317	-0.317	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.015	0.011	18.835	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.018	-0.006	17.922	0.009	0.009	0.000	0.000	0.000	0.000
33	A	35	SER	0	0.019	0.018	21.917	0.003	0.003	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.005	-0.005	21.768	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.871	-0.952	24.991	-0.112	-0.112	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.032	-0.027	28.759	0.001	0.001	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.000	0.001	31.113	0.006	0.006	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.005	-0.020	29.788	0.002	0.002	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.018	0.004	29.232	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.066	-0.027	31.748	0.000	0.000	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.950	0.985	34.554	0.112	0.112	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.004	0.000	37.271	0.004	0.004	0.000	0.000	0.000	0.000
43	A	45	MET	0	-0.062	-0.009	38.050	0.004	0.004	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.836	-0.903	37.478	-0.103	-0.103	0.000	0.000	0.000	0.000
45	A	47	ILE	0	-0.018	-0.012	38.171	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.019	-0.014	40.253	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.077	-0.059	35.499	0.000	0.000	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.124	-0.062	35.277	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.778	0.880	33.069	0.105	0.105	0.000	0.000	0.000	0.000
50	A	52	PRO	0	-0.043	-0.023	30.147	0.005	0.005	0.000	0.000	0.000	0.000
51	A	53	SER	0	0.082	0.041	33.380	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	54	ARG	1	1.041	1.016	34.280	0.084	0.084	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.880	-0.950	34.762	-0.095	-0.095	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.033	-0.021	29.835	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.000	-0.017	29.737	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.033	-0.004	29.820	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.905	0.966	29.950	0.113	0.113	0.000	0.000	0.000	0.000
58	A	60	TYR	0	-0.074	-0.067	25.397	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	61	PRO	0	0.017	0.016	25.158	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	62	HIS	0	-0.025	-0.020	24.697	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.866	0.921	21.266	0.287	0.287	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.010	-0.012	22.870	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	65	ILE	0	0.022	0.023	26.531	0.007	0.007	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.849	-0.908	29.714	-0.122	-0.122	0.000	0.000	0.000	0.000
65	A	67	ILE	0	-0.057	-0.035	27.834	0.000	0.000	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.883	0.939	29.439	0.141	0.141	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.783	-0.875	34.430	-0.080	-0.080	0.000	0.000	0.000	0.000
68	A	70	PRO	0	0.013	-0.004	38.022	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.026	0.024	39.864	0.002	0.002	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.899	-0.932	36.235	-0.104	-0.104	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.033	-0.030	35.950	0.000	0.000	0.000	0.000	0.000	0.000
72	A	74	TYR	0	-0.007	-0.043	26.521	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.050	-0.021	29.846	0.001	0.001	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.008	-0.014	26.256	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.007	0.002	25.191	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.790	-0.901	24.969	-0.143	-0.143	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.039	0.029	21.588	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.906	0.965	17.129	0.197	0.197	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.012	-0.006	20.416	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.792	-0.875	20.832	-0.242	-0.242	0.000	0.000	0.000	0.000
81	A	83	ALA	0	-0.014	-0.018	19.644	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.019	-0.027	15.275	-0.064	-0.064	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.011	0.019	16.014	-0.080	-0.080	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.038	-0.021	17.621	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	87	MET	0	-0.016	0.006	13.758	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.022	0.029	12.689	-0.124	-0.124	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.956	0.977	13.547	0.268	0.268	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.004	-0.010	14.902	0.021	0.021	0.000	0.000	0.000	0.000
89	A	91	THR	0	0.043	0.010	8.725	-0.058	-0.058	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.041	-0.009	11.106	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.819	0.892	12.702	0.412	0.412	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.020	0.014	11.484	0.082	0.082	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.891	0.977	12.572	0.390	0.390	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.016	-0.006	11.381	-0.120	-0.120	0.000	0.000	0.000	0.000
95	A	97	PRO	0	-0.024	-0.007	12.388	0.122	0.122	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.022	0.014	15.018	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.002	-0.005	16.682	0.039	0.039	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.032	0.029	19.785	0.019	0.019	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.022	0.011	23.087	0.008	0.008	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.044	0.003	25.790	0.003	0.003	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.009	0.015	27.204	0.017	0.017	0.000	0.000	0.000	0.000
102	A	104	MET	0	0.019	0.005	25.117	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.024	0.014	24.641	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	106	TYR	0	0.024	0.013	24.041	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	TYR	0	0.008	-0.009	19.690	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.899	0.962	20.015	0.067	0.067	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.004	0.011	20.880	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.033	-0.025	16.798	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.041	-0.024	15.234	-0.029	-0.029	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.916	-0.953	16.729	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.025	-0.006	19.044	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	199	LEU	0	0.005	-0.022	12.034	0.006	0.006	0.000	0.000	0.000	0.000
113	A	200	PRO	0	-0.021	0.015	8.497	0.086	0.086	0.000	0.000	0.000	0.000
114	A	201	TYR	0	-0.002	-0.031	7.731	-0.494	-0.494	0.000	0.000	0.000	0.000
115	A	202	THR	0	0.003	0.016	5.006	0.682	0.682	0.000	0.000	0.000	0.000
116	A	203	VAL	0	-0.025	-0.032	7.658	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	204	ALA	0	0.010	0.029	11.429	0.112	0.112	0.000	0.000	0.000	0.000
118	A	205	GLN	0	0.038	0.008	13.978	0.001	0.001	0.000	0.000	0.000	0.000
119	A	206	LEU	0	0.001	-0.002	17.266	0.034	0.034	0.000	0.000	0.000	0.000
120	A	207	ALA	0	0.003	0.007	20.489	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	208	ILE	0	-0.014	-0.001	24.060	0.007	0.007	0.000	0.000	0.000	0.000
122	A	209	ALA	0	-0.027	-0.045	27.197	0.000	0.000	0.000	0.000	0.000	0.000
123	A	210	PRO	0	-0.014	0.011	30.859	0.002	0.002	0.000	0.000	0.000	0.000
124	A	211	GLU	-1	-0.897	-0.926	33.443	-0.045	-0.045	0.000	0.000	0.000	0.000
125	A	212	GLN	0	0.015	0.014	34.678	0.003	0.003	0.000	0.000	0.000	0.000
126	A	213	ARG	1	0.968	0.967	35.599	0.047	0.047	0.000	0.000	0.000	0.000
127	A	214	GLN	0	0.010	-0.005	37.957	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	215	VAL	0	0.074	0.043	38.337	0.000	0.000	0.000	0.000	0.000	0.000
129	A	216	LEU	0	0.010	0.013	34.617	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	217	HIS	0	-0.044	-0.044	38.176	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	218	ALA	0	0.026	0.030	41.231	0.000	0.000	0.000	0.000	0.000	0.000
132	A	219	ARG	1	0.979	0.987	37.373	0.071	0.071	0.000	0.000	0.000	0.000
133	A	220	ILE	0	-0.024	-0.019	37.372	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	221	ALA	0	-0.011	-0.008	40.876	0.000	0.000	0.000	0.000	0.000	0.000
135	A	222	GLN	0	0.048	0.030	42.855	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	223	ARG	1	0.910	0.939	35.406	0.081	0.081	0.000	0.000	0.000	0.000
137	A	224	PHE	0	0.039	0.017	42.333	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	225	ARG	1	0.974	0.970	43.999	0.043	0.043	0.000	0.000	0.000	0.000
139	A	226	GLN	0	0.010	0.021	44.030	0.000	0.000	0.000	0.000	0.000	0.000
140	A	227	MET	0	-0.028	0.007	39.316	0.001	0.001	0.000	0.000	0.000	0.000
141	A	228	LEU	0	-0.032	-0.031	44.576	0.000	0.000	0.000	0.000	0.000	0.000
142	A	229	GLU	-1	-0.960	-0.968	48.132	-0.044	-0.044	0.000	0.000	0.000	0.000
143	A	230	GLN	0	-0.067	-0.035	44.362	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	231	GLY	0	0.055	0.038	46.364	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	232	PHE	0	-0.056	-0.019	43.339	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	233	ILE	0	0.025	-0.003	46.153	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	234	ALA	0	0.089	0.055	49.332	0.000	0.000	0.000	0.000	0.000	0.000
148	A	235	GLU	-1	-0.776	-0.852	42.007	-0.078	-0.078	0.000	0.000	0.000	0.000
149	A	236	VAL	0	-0.035	-0.039	45.288	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	237	GLU	-1	-0.898	-0.950	47.190	-0.046	-0.046	0.000	0.000	0.000	0.000
151	A	238	ALA	0	-0.019	0.000	46.962	0.001	0.001	0.000	0.000	0.000	0.000
152	A	239	LEU	0	-0.077	-0.047	43.052	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	240	HIS	0	-0.042	-0.045	46.961	0.000	0.000	0.000	0.000	0.000	0.000
154	A	241	ALA	0	0.008	0.014	50.130	0.002	0.002	0.000	0.000	0.000	0.000
155	A	242	ARG	1	0.699	0.818	42.808	0.070	0.070	0.000	0.000	0.000	0.000
156	A	243	SER	0	0.018	0.007	49.827	0.000	0.000	0.000	0.000	0.000	0.000
157	A	244	ASP	-1	-0.834	-0.881	45.767	-0.062	-0.062	0.000	0.000	0.000	0.000
158	A	245	LEU	0	-0.052	-0.023	43.454	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	246	HIS	0	0.060	0.026	45.905	0.004	0.004	0.000	0.000	0.000	0.000
160	A	247	ALA	0	0.033	0.003	46.042	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	248	GLY	0	-0.038	-0.017	45.353	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	249	LEU	0	-0.016	0.005	41.815	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	250	PRO	0	-0.041	-0.040	37.054	0.000	0.000	0.000	0.000	0.000	0.000
164	A	251	SER	0	0.049	0.023	37.974	0.000	0.000	0.000	0.000	0.000	0.000
165	A	252	ILE	0	0.012	0.024	39.001	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	253	ARG	1	0.886	0.944	37.829	0.071	0.071	0.000	0.000	0.000	0.000
167	A	254	ALA	0	-0.023	0.007	37.435	0.000	0.000	0.000	0.000	0.000	0.000
168	A	255	VAL	0	-0.027	-0.040	37.334	0.004	0.004	0.000	0.000	0.000	0.000
169	A	256	GLY	0	0.014	0.009	39.832	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	257	TYR	0	0.023	-0.011	39.926	0.002	0.002	0.000	0.000	0.000	0.000
171	A	258	ARG	1	0.906	0.970	44.000	0.050	0.050	0.000	0.000	0.000	0.000
172	A	259	GLN	0	-0.017	-0.015	45.105	0.000	0.000	0.000	0.000	0.000	0.000
173	A	260	VAL	0	0.049	0.020	46.727	0.003	0.003	0.000	0.000	0.000	0.000
174	A	261	TRP	0	0.039	0.025	46.564	0.000	0.000	0.000	0.000	0.000	0.000
175	A	262	ASP	-1	-0.873	-0.950	49.650	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	263	TYR	0	-0.088	-0.046	51.772	0.003	0.003	0.000	0.000	0.000	0.000
177	A	264	LEU	0	0.021	0.009	50.770	0.002	0.002	0.000	0.000	0.000	0.000
178	A	265	ASP	-1	-0.887	-0.919	53.459	-0.041	-0.041	0.000	0.000	0.000	0.000
179	A	266	GLY	0	-0.036	-0.014	55.849	0.002	0.002	0.000	0.000	0.000	0.000
180	A	267	LYS	1	0.895	0.944	53.388	0.039	0.039	0.000	0.000	0.000	0.000
181	A	268	LEU	0	-0.051	-0.025	51.657	0.001	0.001	0.000	0.000	0.000	0.000
182	A	269	SER	0	0.048	0.036	56.014	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	270	TYR	0	0.106	0.026	52.517	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	271	ALA	0	0.010	0.005	53.606	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	272	GLU	-1	-0.869	-0.935	53.275	-0.033	-0.033	0.000	0.000	0.000	0.000
186	A	273	MET	0	-0.001	0.022	49.681	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	274	THR	0	-0.005	-0.014	49.206	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	275	GLU	-1	-0.992	-0.992	48.331	-0.037	-0.037	0.000	0.000	0.000	0.000
189	A	276	ARG	1	0.983	0.974	47.981	0.034	0.034	0.000	0.000	0.000	0.000
190	A	277	GLY	0	0.067	0.053	45.194	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	278	ILE	0	-0.024	0.002	43.593	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	279	ILE	0	-0.050	-0.028	43.225	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	280	ALA	0	0.024	0.010	42.261	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	281	THR	0	0.007	-0.015	38.351	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	282	ARG	1	0.923	0.958	38.402	0.041	0.041	0.000	0.000	0.000	0.000
196	A	283	GLN	0	-0.042	-0.023	38.773	0.001	0.001	0.000	0.000	0.000	0.000
197	A	284	LEU	0	-0.021	0.008	33.331	0.000	0.000	0.000	0.000	0.000	0.000
198	A	285	ALA	0	0.066	0.035	34.238	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	286	LYS	1	0.908	0.956	34.116	0.039	0.039	0.000	0.000	0.000	0.000
200	A	287	ARG	1	0.978	0.985	33.873	0.066	0.066	0.000	0.000	0.000	0.000
201	A	288	GLN	0	0.052	0.026	30.384	0.006	0.006	0.000	0.000	0.000	0.000
202	A	289	PHE	0	0.043	0.005	29.670	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	290	THR	0	-0.070	-0.022	30.534	0.004	0.004	0.000	0.000	0.000	0.000
204	A	291	TRP	0	0.010	-0.010	26.022	0.002	0.002	0.000	0.000	0.000	0.000
205	A	292	LEU	0	0.016	0.001	25.084	0.001	0.001	0.000	0.000	0.000	0.000
206	A	293	ARG	1	0.930	0.973	26.134	0.033	0.033	0.000	0.000	0.000	0.000
207	A	294	SER	0	-0.079	-0.028	26.877	0.006	0.006	0.000	0.000	0.000	0.000
208	A	295	TRP	0	-0.044	-0.026	19.434	0.015	0.015	0.000	0.000	0.000	0.000
209	A	296	SER	0	0.012	0.010	19.116	0.007	0.007	0.000	0.000	0.000	0.000
210	A	297	HIS	0	0.000	-0.013	16.149	-0.026	-0.026	0.000	0.000	0.000	0.000
211	A	298	LEU	0	0.017	0.011	17.832	-0.031	-0.031	0.000	0.000	0.000	0.000
212	A	299	HIS	0	-0.019	-0.001	19.366	0.020	0.020	0.000	0.000	0.000	0.000
213	A	300	TRP	0	0.007	-0.021	21.281	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	301	MET	0	-0.055	-0.016	22.356	0.000	0.000	0.000	0.000	0.000	0.000
215	A	302	ASP	-1	-0.742	-0.886	26.405	-0.063	-0.063	0.000	0.000	0.000	0.000
216	A	303	SER	0	-0.068	-0.070	30.156	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	304	LEU	0	-0.052	-0.026	31.594	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	305	ALA	0	0.014	0.032	30.046	0.004	0.004	0.000	0.000	0.000	0.000
219	A	306	GLY	0	0.008	0.004	31.174	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	307	ASP	-1	-0.931	-0.970	28.157	-0.071	-0.071	0.000	0.000	0.000	0.000
221	A	308	ASN	0	0.031	-0.015	25.396	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	309	LEU	0	0.016	0.025	21.762	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	310	PRO	0	0.033	0.011	21.801	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	311	ARG	1	0.938	0.975	21.550	0.071	0.071	0.000	0.000	0.000	0.000
225	A	312	ALA	0	0.019	0.000	19.593	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	313	LEU	0	0.008	0.000	17.253	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	314	ARG	1	0.937	0.971	16.397	0.043	0.043	0.000	0.000	0.000	0.000
228	A	315	TYR	0	0.003	-0.002	16.325	0.018	0.018	0.000	0.000	0.000	0.000
229	A	316	LEU	0	0.051	0.025	12.570	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	317	LYS	1	0.998	0.997	11.880	0.063	0.063	0.000	0.000	0.000	0.000
231	A	318	THR	0	-0.077	-0.020	12.860	0.037	0.037	0.000	0.000	0.000	0.000
232	A	319	VAL	0	-0.074	-0.033	10.364	0.045	0.045	0.000	0.000	0.000	0.000
233	A	320	SER	0	-0.023	-0.007	8.271	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	321	ILE	0	-0.022	-0.005	7.355	-0.153	-0.153	0.000	0.000	0.000	0.000
235	A	322	LEU	0	-0.061	-0.025	7.710	0.109	0.109	0.000	0.000	0.000	0.000
236	A	323	ALA	0	0.030	0.011	9.235	-0.086	-0.086	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)