FMO DATABASE

FMODB ID: 49QYN

Calculation Name: 5MSN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MSN

Chain ID: A

ChEMBL ID:

UniProt ID: P25559

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptAll
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	267
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3553468.296377
FMO2-HF: Nuclear repulsion	3445016.689338
FMO2-HF: Total energy	-108451.607039
FMO2-MP2: Total energy	-108767.210451

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:114:HIS)

Summations of interaction energy for fragment #1(A:114:HIS)

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.
-18.08	-9.676	10.903	-7.884	-11.422	-0.049

Interaction energy analysis for fragmet #1(A:114:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / 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	116	GLU	-1	-0.913	-0.958	2.149	-6.064	-2.699	3.581	-2.814	-4.132	0.006
4	A	117	LEU	0	0.033	0.016	2.761	-3.623	-1.612	0.351	-0.912	-1.451	-0.019
5	A	118	ASN	0	-0.032	-0.019	4.895	-1.672	-1.573	-0.001	-0.006	-0.092	0.000
6	A	119	LEU	0	-0.008	-0.015	6.114	0.843	0.843	0.000	0.000	0.000	0.000
7	A	120	ASN	0	-0.026	-0.004	8.356	0.345	0.345	0.000	0.000	0.000	0.000
8	A	121	SER	0	-0.014	-0.004	9.927	0.189	0.189	0.000	0.000	0.000	0.000
9	A	122	VAL	0	-0.008	0.006	11.552	0.121	0.121	0.000	0.000	0.000	0.000
10	A	123	PRO	0	-0.024	0.008	13.390	-0.111	-0.111	0.000	0.000	0.000	0.000
11	A	124	ILE	0	-0.022	-0.022	13.944	-0.047	-0.047	0.000	0.000	0.000	0.000
12	A	125	TYR	0	0.001	-0.003	17.318	0.077	0.077	0.000	0.000	0.000	0.000
13	A	126	ASN	0	-0.056	-0.050	20.832	-0.075	-0.075	0.000	0.000	0.000	0.000
14	A	127	GLY	0	0.033	0.021	23.472	0.031	0.031	0.000	0.000	0.000	0.000
15	A	128	GLU	-1	-0.856	-0.919	24.020	-0.509	-0.509	0.000	0.000	0.000	0.000
16	A	129	LEU	0	0.035	0.038	27.349	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	130	ASP	-1	-0.852	-0.940	29.511	-0.294	-0.294	0.000	0.000	0.000	0.000
18	A	131	PHE	0	-0.019	-0.019	19.626	0.003	0.003	0.000	0.000	0.000	0.000
19	A	132	SER	0	-0.010	-0.041	24.565	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	133	ASP	-1	-0.833	-0.913	25.624	-0.254	-0.254	0.000	0.000	0.000	0.000
21	A	134	LYN	0	-0.036	0.005	25.475	0.019	0.019	0.000	0.000	0.000	0.000
22	A	135	ILE	0	0.021	0.022	19.966	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	136	MET	0	-0.043	-0.003	18.318	0.069	0.069	0.000	0.000	0.000	0.000
24	A	137	LYS	1	0.935	0.955	22.416	0.330	0.330	0.000	0.000	0.000	0.000
25	A	138	ARG	1	0.895	0.954	24.307	0.245	0.245	0.000	0.000	0.000	0.000
26	A	139	SER	0	-0.043	-0.035	27.230	0.013	0.013	0.000	0.000	0.000	0.000
27	A	140	SER	0	-0.031	-0.021	24.621	0.007	0.007	0.000	0.000	0.000	0.000
28	A	141	THR	0	0.006	0.025	23.215	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	142	LYS	1	0.867	0.901	18.410	0.249	0.249	0.000	0.000	0.000	0.000
30	A	143	VAL	0	0.018	0.021	17.606	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	144	ILE	0	0.010	0.026	13.095	0.044	0.044	0.000	0.000	0.000	0.000
32	A	145	GLY	0	0.037	0.012	16.585	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	146	THR	0	-0.053	-0.031	17.544	0.031	0.031	0.000	0.000	0.000	0.000
34	A	147	LEU	0	0.019	0.012	12.968	-0.058	-0.058	0.000	0.000	0.000	0.000
35	A	148	GLU	-1	-0.925	-0.969	13.732	-0.609	-0.609	0.000	0.000	0.000	0.000
36	A	149	GLU	-1	-0.736	-0.864	14.222	-0.602	-0.602	0.000	0.000	0.000	0.000
37	A	150	LEU	0	-0.011	-0.001	9.434	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	151	LEU	0	-0.073	-0.025	9.699	-0.318	-0.318	0.000	0.000	0.000	0.000
39	A	152	GLU	-1	-0.912	-0.946	9.662	-0.397	-0.397	0.000	0.000	0.000	0.000
40	A	153	ASN	0	-0.089	-0.039	10.048	0.323	0.323	0.000	0.000	0.000	0.000
41	A	154	SER	0	-0.012	-0.028	5.756	-0.405	-0.405	0.000	0.000	0.000	0.000
42	A	155	PRO	0	-0.014	0.015	2.166	-0.438	-0.654	5.052	-1.626	-3.210	0.000
43	A	156	CYS	0	-0.060	-0.045	2.428	-8.860	-5.818	1.921	-2.520	-2.442	-0.036
44	A	157	SER	0	0.003	-0.025	4.901	0.942	1.045	-0.001	-0.006	-0.095	0.000
45	A	158	ALA	0	0.099	0.030	8.202	-0.286	-0.286	0.000	0.000	0.000	0.000
46	A	159	LEU	0	0.029	0.022	11.507	-0.065	-0.065	0.000	0.000	0.000	0.000
47	A	160	GLU	-1	-0.836	-0.882	6.481	-2.957	-2.957	0.000	0.000	0.000	0.000
48	A	161	GLY	0	0.075	0.014	8.513	-0.135	-0.135	0.000	0.000	0.000	0.000
49	A	162	ILE	0	0.026	0.011	9.348	0.019	0.019	0.000	0.000	0.000	0.000
50	A	163	SER	0	-0.049	-0.032	12.241	0.139	0.139	0.000	0.000	0.000	0.000
51	A	164	LYS	1	0.798	0.894	6.670	4.029	4.029	0.000	0.000	0.000	0.000
52	A	165	TRP	0	0.048	0.040	11.051	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	166	HIS	0	0.082	0.032	12.786	0.018	0.018	0.000	0.000	0.000	0.000
54	A	167	LYS	1	0.822	0.913	13.496	1.341	1.341	0.000	0.000	0.000	0.000
55	A	168	ILE	0	-0.042	-0.023	10.248	0.093	0.093	0.000	0.000	0.000	0.000
56	A	169	GLY	0	-0.005	0.018	13.701	0.094	0.094	0.000	0.000	0.000	0.000
57	A	170	GLY	0	0.008	-0.011	14.869	0.047	0.047	0.000	0.000	0.000	0.000
58	A	171	SER	0	-0.034	-0.041	15.754	0.109	0.109	0.000	0.000	0.000	0.000
59	A	172	VAL	0	0.015	-0.016	18.261	-0.055	-0.055	0.000	0.000	0.000	0.000
60	A	173	LYS	1	0.839	0.934	20.985	0.456	0.456	0.000	0.000	0.000	0.000
61	A	174	ASP	-1	-0.793	-0.889	23.523	-0.417	-0.417	0.000	0.000	0.000	0.000
62	A	175	GLY	0	0.021	0.017	23.898	0.032	0.032	0.000	0.000	0.000	0.000
63	A	176	VAL	0	-0.049	-0.023	18.996	0.000	0.000	0.000	0.000	0.000	0.000
64	A	177	LEU	0	-0.002	0.004	13.989	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	178	CYS	0	-0.041	-0.026	16.180	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	179	ILE	0	-0.001	0.000	11.553	-0.100	-0.100	0.000	0.000	0.000	0.000
67	A	180	LEU	0	0.006	0.017	16.112	0.078	0.078	0.000	0.000	0.000	0.000
68	A	181	SER	0	-0.009	-0.023	18.036	-0.074	-0.074	0.000	0.000	0.000	0.000
69	A	182	GLN	0	-0.011	-0.033	17.388	0.073	0.073	0.000	0.000	0.000	0.000
70	A	183	ASP	-1	-0.822	-0.896	20.441	-0.437	-0.437	0.000	0.000	0.000	0.000
71	A	184	PHE	0	0.065	0.036	22.762	0.029	0.029	0.000	0.000	0.000	0.000
72	A	185	LEU	0	0.012	0.012	19.220	0.022	0.022	0.000	0.000	0.000	0.000
73	A	186	PHE	0	-0.045	-0.031	22.963	0.032	0.032	0.000	0.000	0.000	0.000
74	A	187	LYS	1	0.851	0.915	25.640	0.463	0.463	0.000	0.000	0.000	0.000
75	A	188	ALA	0	0.047	0.031	25.296	0.027	0.027	0.000	0.000	0.000	0.000
76	A	189	LEU	0	-0.026	-0.021	25.542	0.023	0.023	0.000	0.000	0.000	0.000
77	A	190	HIS	0	-0.061	-0.029	27.687	0.038	0.038	0.000	0.000	0.000	0.000
78	A	191	VAL	0	0.066	0.031	30.364	0.020	0.020	0.000	0.000	0.000	0.000
79	A	192	LEU	0	0.023	0.036	28.226	0.019	0.019	0.000	0.000	0.000	0.000
80	A	193	LEU	0	-0.044	-0.030	30.048	0.020	0.020	0.000	0.000	0.000	0.000
81	A	194	MET	0	-0.022	-0.005	33.149	0.026	0.026	0.000	0.000	0.000	0.000
82	A	195	SER	0	0.036	0.008	35.105	0.020	0.020	0.000	0.000	0.000	0.000
83	A	196	ALA	0	-0.008	-0.007	34.247	0.013	0.013	0.000	0.000	0.000	0.000
84	A	197	MET	0	-0.059	-0.022	36.354	0.009	0.009	0.000	0.000	0.000	0.000
85	A	198	ALA	0	-0.030	0.001	38.837	0.013	0.013	0.000	0.000	0.000	0.000
86	A	199	GLU	-1	-0.804	-0.897	39.475	-0.205	-0.205	0.000	0.000	0.000	0.000
87	A	200	SER	0	-0.092	-0.040	41.262	0.008	0.008	0.000	0.000	0.000	0.000
88	A	201	LEU	0	-0.003	0.006	35.853	0.003	0.003	0.000	0.000	0.000	0.000
89	A	202	ASP	-1	-0.804	-0.909	37.701	-0.262	-0.262	0.000	0.000	0.000	0.000
90	A	203	LEU	0	-0.012	-0.014	33.713	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	204	GLN	0	-0.114	-0.074	32.762	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	205	HIS	1	0.803	0.883	33.416	0.266	0.266	0.000	0.000	0.000	0.000
93	A	206	LEU	0	0.056	0.055	30.965	0.008	0.008	0.000	0.000	0.000	0.000
94	A	207	ASN	0	0.017	0.005	31.067	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	208	VAL	0	0.032	0.015	27.196	0.006	0.006	0.000	0.000	0.000	0.000
96	A	209	GLU	-1	-0.841	-0.884	30.072	-0.293	-0.293	0.000	0.000	0.000	0.000
97	A	210	ASP	-1	-0.795	-0.894	33.346	-0.253	-0.253	0.000	0.000	0.000	0.000
98	A	211	THR	0	-0.067	-0.052	30.665	0.004	0.004	0.000	0.000	0.000	0.000
99	A	212	HIS	0	-0.030	-0.021	30.743	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	213	HIS	0	-0.003	-0.010	32.835	0.002	0.002	0.000	0.000	0.000	0.000
101	A	214	ALA	0	-0.009	0.002	35.801	0.010	0.010	0.000	0.000	0.000	0.000
102	A	215	VAL	0	-0.051	-0.029	31.827	0.002	0.002	0.000	0.000	0.000	0.000
103	A	216	GLY	0	-0.033	-0.019	35.110	0.000	0.000	0.000	0.000	0.000	0.000
104	A	217	LYS	1	0.770	0.885	36.705	0.219	0.219	0.000	0.000	0.000	0.000
105	A	218	ASP	-1	-0.900	-0.949	39.475	-0.207	-0.207	0.000	0.000	0.000	0.000
106	A	219	ILE	0	-0.078	-0.044	34.798	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	220	GLU	-1	-0.942	-0.969	38.102	-0.205	-0.205	0.000	0.000	0.000	0.000
108	A	221	ASP	-1	-0.969	-0.980	40.738	-0.204	-0.204	0.000	0.000	0.000	0.000
109	A	222	GLU	-1	-0.971	-0.985	37.093	-0.253	-0.253	0.000	0.000	0.000	0.000
110	A	223	PHE	0	-0.060	-0.036	29.292	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	224	ASN	0	0.072	0.048	32.788	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	225	PRO	0	-0.041	-0.013	27.944	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	226	TYR	0	-0.021	-0.021	27.869	-0.051	-0.051	0.000	0.000	0.000	0.000
114	A	227	THR	0	0.046	-0.004	26.851	0.006	0.006	0.000	0.000	0.000	0.000
115	A	228	ARG	1	0.846	0.895	27.774	0.317	0.317	0.000	0.000	0.000	0.000
116	A	229	GLU	-1	-0.817	-0.884	22.976	-0.471	-0.471	0.000	0.000	0.000	0.000
117	A	230	ILE	0	-0.018	0.022	23.233	-0.068	-0.068	0.000	0.000	0.000	0.000
118	A	231	ILE	0	0.016	0.002	24.410	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	232	GLU	-1	-0.845	-0.931	22.488	-0.578	-0.578	0.000	0.000	0.000	0.000
120	A	233	THR	0	-0.058	-0.026	19.107	-0.061	-0.061	0.000	0.000	0.000	0.000
121	A	234	VAL	0	-0.014	-0.012	21.300	-0.050	-0.050	0.000	0.000	0.000	0.000
122	A	235	LEU	0	0.003	0.004	23.849	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	236	ASN	0	-0.017	-0.016	19.868	0.032	0.032	0.000	0.000	0.000	0.000
124	A	237	LYS	1	0.860	0.961	16.889	0.963	0.963	0.000	0.000	0.000	0.000
125	A	238	PHE	0	-0.051	-0.048	20.682	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	239	ALA	0	-0.008	0.008	24.167	0.052	0.052	0.000	0.000	0.000	0.000
127	A	240	VAL	0	-0.068	-0.033	23.381	-0.054	-0.054	0.000	0.000	0.000	0.000
128	A	241	GLN	0	0.036	0.026	24.629	0.056	0.056	0.000	0.000	0.000	0.000
129	A	242	GLU	-1	-0.900	-0.942	26.427	-0.324	-0.324	0.000	0.000	0.000	0.000
130	A	243	GLN	0	-0.063	-0.045	25.061	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	244	GLU	-1	-0.961	-0.968	29.156	-0.313	-0.313	0.000	0.000	0.000	0.000
132	A	245	ALA	0	0.011	-0.003	32.470	0.021	0.021	0.000	0.000	0.000	0.000
133	A	246	GLU	-1	-0.900	-0.929	33.607	-0.247	-0.247	0.000	0.000	0.000	0.000
134	A	247	ASN	0	-0.017	-0.013	33.278	0.014	0.014	0.000	0.000	0.000	0.000
135	A	248	ASN	0	0.038	0.032	29.119	0.002	0.002	0.000	0.000	0.000	0.000
136	A	249	THR	0	-0.052	-0.036	30.312	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	250	TRP	0	-0.024	-0.040	24.022	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	251	ARG	1	0.985	1.019	28.953	0.374	0.374	0.000	0.000	0.000	0.000
139	A	252	LEU	0	0.017	-0.012	28.507	-0.036	-0.036	0.000	0.000	0.000	0.000
140	A	253	ARG	1	0.798	0.911	21.620	0.661	0.661	0.000	0.000	0.000	0.000
141	A	254	ILE	0	0.033	0.017	27.909	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	255	PRO	0	0.043	0.007	29.486	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	256	PHE	0	-0.010	-0.002	20.520	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	257	ILE	0	0.043	0.027	25.973	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	258	ALA	0	0.029	0.016	27.613	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	259	GLN	0	-0.040	-0.039	24.671	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	260	TRP	0	-0.004	-0.004	20.516	0.015	0.015	0.000	0.000	0.000	0.000
148	A	261	TYR	0	0.051	0.011	25.342	0.001	0.001	0.000	0.000	0.000	0.000
149	A	262	GLY	0	0.030	0.023	28.540	0.017	0.017	0.000	0.000	0.000	0.000
150	A	263	ILE	0	-0.021	-0.028	22.901	0.013	0.013	0.000	0.000	0.000	0.000
151	A	264	GLN	0	0.021	0.022	22.880	0.006	0.006	0.000	0.000	0.000	0.000
152	A	265	ALA	0	-0.009	0.001	27.000	0.018	0.018	0.000	0.000	0.000	0.000
153	A	266	LEU	0	-0.062	-0.042	27.914	0.018	0.018	0.000	0.000	0.000	0.000
154	A	267	ARG	1	0.835	0.915	20.217	0.624	0.624	0.000	0.000	0.000	0.000
155	A	268	LYS	1	0.931	0.976	27.804	0.318	0.318	0.000	0.000	0.000	0.000
156	A	269	TYR	0	0.016	-0.002	30.564	0.017	0.017	0.000	0.000	0.000	0.000
157	A	270	VAL	0	-0.019	0.014	32.065	0.017	0.017	0.000	0.000	0.000	0.000
158	A	271	SER	0	0.053	0.030	28.280	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	272	GLY	0	-0.031	-0.014	30.667	0.010	0.010	0.000	0.000	0.000	0.000
160	A	273	ILE	0	-0.020	0.000	32.320	0.018	0.018	0.000	0.000	0.000	0.000
161	A	274	SER	0	0.013	-0.001	34.634	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	275	MET	0	-0.007	0.007	36.958	0.000	0.000	0.000	0.000	0.000	0.000
163	A	276	PRO	0	0.041	0.012	38.764	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	277	ILE	0	-0.006	-0.005	37.398	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	278	ASP	-1	-0.862	-0.939	39.332	-0.176	-0.176	0.000	0.000	0.000	0.000
166	A	279	GLU	-1	-0.844	-0.912	41.031	-0.192	-0.192	0.000	0.000	0.000	0.000
167	A	280	PHE	0	-0.007	-0.014	31.666	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	281	LEU	0	-0.003	-0.002	36.595	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	282	ILE	0	0.011	0.014	38.172	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	283	LYS	1	0.842	0.903	36.544	0.205	0.205	0.000	0.000	0.000	0.000
171	A	284	TRP	0	-0.019	-0.001	31.292	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	285	LYS	1	0.881	0.920	34.993	0.221	0.221	0.000	0.000	0.000	0.000
173	A	286	SER	0	-0.073	-0.051	37.323	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	287	LEU	0	-0.019	-0.004	31.212	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	288	PHE	0	-0.057	-0.012	31.804	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	289	PRO	0	0.067	0.025	34.586	0.012	0.012	0.000	0.000	0.000	0.000
177	A	290	PRO	0	0.011	-0.002	37.816	0.003	0.003	0.000	0.000	0.000	0.000
178	A	291	PHE	0	-0.015	-0.017	41.012	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	292	PHE	0	0.046	0.030	32.330	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	293	PRO	0	0.013	0.020	36.781	0.005	0.005	0.000	0.000	0.000	0.000
181	A	294	CYS	0	-0.066	-0.045	34.251	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	295	ASP	-1	-0.878	-0.918	36.727	-0.209	-0.209	0.000	0.000	0.000	0.000
183	A	296	ILE	0	-0.019	-0.027	34.163	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	297	ASP	-1	-0.810	-0.916	34.340	-0.211	-0.211	0.000	0.000	0.000	0.000
185	A	298	ILE	0	0.029	0.012	32.486	-0.020	-0.020	0.000	0.000	0.000	0.000
186	A	299	ASP	-1	-0.828	-0.915	32.104	-0.237	-0.237	0.000	0.000	0.000	0.000
187	A	300	MET	0	-0.067	-0.011	29.711	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	301	LEU	0	-0.026	0.010	27.718	-0.037	-0.037	0.000	0.000	0.000	0.000
189	A	302	ARG	1	0.774	0.876	27.948	0.240	0.240	0.000	0.000	0.000	0.000
190	A	303	GLY	0	0.004	-0.003	24.554	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	304	TYR	0	-0.004	-0.006	20.767	-0.066	-0.066	0.000	0.000	0.000	0.000
192	A	305	HIS	0	0.020	0.002	25.678	0.023	0.023	0.000	0.000	0.000	0.000
193	A	306	PHE	0	-0.021	-0.007	29.334	0.005	0.005	0.000	0.000	0.000	0.000
194	A	307	LYS	1	0.860	0.902	32.088	0.218	0.218	0.000	0.000	0.000	0.000
195	A	308	PRO	0	-0.015	0.005	35.220	0.011	0.011	0.000	0.000	0.000	0.000
196	A	309	THR	0	-0.016	-0.009	37.665	0.014	0.014	0.000	0.000	0.000	0.000
197	A	310	ASP	-1	-0.832	-0.916	39.888	-0.143	-0.143	0.000	0.000	0.000	0.000
198	A	311	LYS	1	0.871	0.934	41.455	0.136	0.136	0.000	0.000	0.000	0.000
199	A	312	THR	0	-0.043	-0.007	38.986	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	313	VAL	0	-0.011	-0.007	33.970	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	314	GLN	0	0.036	0.003	31.850	0.019	0.019	0.000	0.000	0.000	0.000
202	A	315	TYR	0	0.017	0.020	22.949	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	316	ILE	0	-0.026	-0.022	25.520	0.020	0.020	0.000	0.000	0.000	0.000
204	A	317	ALA	0	0.040	0.030	21.611	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	318	LYS	1	0.898	0.946	19.571	0.548	0.548	0.000	0.000	0.000	0.000
206	A	319	SER	0	0.016	0.014	17.275	0.031	0.031	0.000	0.000	0.000	0.000
207	A	320	THR	0	-0.042	-0.025	18.787	0.010	0.010	0.000	0.000	0.000	0.000
208	A	321	LEU	0	-0.020	0.005	21.606	0.051	0.051	0.000	0.000	0.000	0.000
209	A	322	PRO	0	0.009	-0.004	21.664	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	323	MET	0	0.077	0.044	16.595	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	324	ASP	-1	-0.775	-0.854	21.034	0.019	0.019	0.000	0.000	0.000	0.000
212	A	325	PRO	0	0.047	0.009	23.893	-0.022	-0.022	0.000	0.000	0.000	0.000
213	A	326	LYS	1	0.821	0.885	25.989	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	327	GLU	-1	-0.813	-0.889	26.747	-0.060	-0.060	0.000	0.000	0.000	0.000
215	A	328	ARG	1	0.780	0.866	19.907	0.271	0.271	0.000	0.000	0.000	0.000
216	A	329	PHE	0	0.022	-0.007	27.007	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	330	LYS	1	0.775	0.876	30.224	0.052	0.052	0.000	0.000	0.000	0.000
218	A	331	VAL	0	-0.003	0.001	28.307	0.002	0.002	0.000	0.000	0.000	0.000
219	A	332	LEU	0	0.043	0.020	27.104	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	333	PHE	0	-0.039	-0.026	31.212	0.000	0.000	0.000	0.000	0.000	0.000
221	A	334	ARG	1	0.902	0.954	33.804	0.106	0.106	0.000	0.000	0.000	0.000
222	A	335	LEU	0	-0.007	0.017	29.910	0.002	0.002	0.000	0.000	0.000	0.000
223	A	336	GLN	0	0.075	0.031	34.375	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	337	SER	0	0.000	0.010	36.059	0.001	0.001	0.000	0.000	0.000	0.000
225	A	338	GLN	0	-0.069	-0.048	38.449	0.011	0.011	0.000	0.000	0.000	0.000
226	A	339	TRP	0	0.040	0.022	30.425	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	340	ASP	-1	-0.797	-0.891	34.550	-0.155	-0.155	0.000	0.000	0.000	0.000
228	A	341	LEU	0	-0.003	-0.020	31.498	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	342	GLU	-1	-0.857	-0.950	30.161	-0.240	-0.240	0.000	0.000	0.000	0.000
230	A	343	ASP	-1	-0.830	-0.879	29.647	-0.240	-0.240	0.000	0.000	0.000	0.000
231	A	344	ILE	0	-0.008	-0.009	29.188	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	345	LYS	1	0.858	0.917	25.177	0.291	0.291	0.000	0.000	0.000	0.000
233	A	346	PRO	0	0.023	0.021	23.750	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	347	LEU	0	-0.035	-0.003	22.908	-0.041	-0.041	0.000	0.000	0.000	0.000
235	A	348	ILE	0	-0.026	-0.024	23.843	0.011	0.011	0.000	0.000	0.000	0.000
236	A	349	GLU	-1	-0.871	-0.918	21.807	-0.292	-0.292	0.000	0.000	0.000	0.000
237	A	350	GLU	-1	-0.814	-0.884	16.814	-0.406	-0.406	0.000	0.000	0.000	0.000
238	A	351	LEU	0	0.001	0.004	18.603	0.035	0.035	0.000	0.000	0.000	0.000
239	A	352	ASN	0	-0.063	-0.033	21.047	0.081	0.081	0.000	0.000	0.000	0.000
240	A	353	SER	0	0.035	0.003	18.558	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	354	ARG	1	0.896	0.937	19.925	-0.077	-0.077	0.000	0.000	0.000	0.000
242	A	355	GLY	0	0.044	0.038	21.632	0.008	0.008	0.000	0.000	0.000	0.000
243	A	356	MET	0	-0.039	0.009	22.357	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	357	LYS	1	0.933	0.953	26.150	0.057	0.057	0.000	0.000	0.000	0.000
245	A	358	ILE	0	0.103	0.045	25.732	0.018	0.018	0.000	0.000	0.000	0.000
246	A	359	ASP	-1	-0.776	-0.866	28.575	-0.081	-0.081	0.000	0.000	0.000	0.000
247	A	360	SER	0	-0.004	-0.013	30.649	0.005	0.005	0.000	0.000	0.000	0.000
248	A	361	PHE	0	0.038	0.014	24.640	0.014	0.014	0.000	0.000	0.000	0.000
249	A	362	ILE	0	0.020	0.004	29.387	0.009	0.009	0.000	0.000	0.000	0.000
250	A	363	MET	0	-0.007	0.019	31.575	0.006	0.006	0.000	0.000	0.000	0.000
251	A	364	LYS	1	0.932	0.978	28.904	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	365	TYR	0	-0.016	-0.008	26.650	0.022	0.022	0.000	0.000	0.000	0.000
253	A	366	ALA	0	-0.027	0.005	32.607	0.000	0.000	0.000	0.000	0.000	0.000
254	A	367	ARG	1	0.866	0.941	34.994	0.065	0.065	0.000	0.000	0.000	0.000
255	A	368	ARG	1	0.874	0.899	34.859	0.062	0.062	0.000	0.000	0.000	0.000
256	A	369	LYS	1	0.969	0.979	38.704	0.083	0.083	0.000	0.000	0.000	0.000
257	A	370	ARG	1	0.955	0.985	39.910	0.077	0.077	0.000	0.000	0.000	0.000
258	A	371	LEU	0	0.053	0.036	41.725	0.007	0.007	0.000	0.000	0.000	0.000
259	A	372	GLY	0	0.027	0.005	42.742	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	373	LYS	1	0.932	0.965	40.176	0.118	0.118	0.000	0.000	0.000	0.000
261	A	374	LYS	1	0.912	0.956	38.590	0.138	0.138	0.000	0.000	0.000	0.000
262	A	375	THR	0	-0.022	-0.025	36.338	0.010	0.010	0.000	0.000	0.000	0.000
263	A	376	VAL	0	0.026	0.033	37.029	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	377	VAL	0	-0.005	-0.013	33.555	0.011	0.011	0.000	0.000	0.000	0.000
265	A	378	THR	0	0.032	0.017	36.909	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	379	SER	0	0.076	0.045	36.514	0.004	0.004	0.000	0.000	0.000	0.000
267	A	380	ARG	1	0.875	0.939	35.395	0.038	0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:114:HIS)