FMO DATABASE

FMODB ID: QYKLY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3545614.233027
FMO2-HF: Nuclear repulsion	3437165.009199
FMO2-HF: Total energy	-108449.223827
FMO2-MP2: Total energy	-108764.915234

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.
-8.549	-1.742	12.316	-7.574	-11.548	0

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 : 0.026 / q_NPA : -0.011

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	-0.921	-0.955	2.350	-8.515	-3.325	2.724	-3.078	-4.836	0.013
4	A	117	LEU	0	0.028	0.012	2.785	-3.439	-1.559	0.390	-0.907	-1.363	-0.013
5	A	118	ASN	0	0.003	-0.003	4.040	-3.395	-3.085	0.001	-0.100	-0.212	0.000
6	A	119	LEU	0	-0.009	-0.014	5.126	1.067	1.131	-0.001	-0.001	-0.061	0.000
7	A	120	ASN	0	-0.022	0.002	7.837	0.397	0.397	0.000	0.000	0.000	0.000
8	A	121	SER	0	-0.002	-0.003	9.470	0.155	0.155	0.000	0.000	0.000	0.000
9	A	122	VAL	0	-0.027	0.000	10.951	0.158	0.158	0.000	0.000	0.000	0.000
10	A	123	PRO	0	-0.019	0.006	12.992	-0.107	-0.107	0.000	0.000	0.000	0.000
11	A	124	ILE	0	-0.014	-0.018	13.680	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	125	TYR	0	-0.008	0.011	16.951	0.074	0.074	0.000	0.000	0.000	0.000
13	A	126	ASN	0	-0.028	-0.028	20.264	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	127	GLY	0	0.029	0.012	22.902	0.030	0.030	0.000	0.000	0.000	0.000
15	A	128	GLU	-1	-0.881	-0.941	23.394	-0.434	-0.434	0.000	0.000	0.000	0.000
16	A	129	LEU	0	0.013	0.005	26.985	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	130	ASP	-1	-0.836	-0.927	28.899	-0.228	-0.228	0.000	0.000	0.000	0.000
18	A	131	PHE	0	-0.046	-0.025	19.076	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	132	SER	0	0.015	-0.022	23.876	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	133	ASP	-1	-0.853	-0.928	24.953	-0.238	-0.238	0.000	0.000	0.000	0.000
21	A	134	LYN	0	-0.041	0.004	24.888	0.009	0.009	0.000	0.000	0.000	0.000
22	A	135	ILE	0	0.054	0.055	19.269	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	136	MET	0	-0.028	-0.008	17.861	0.060	0.060	0.000	0.000	0.000	0.000
24	A	137	LYS	1	0.954	0.987	21.967	0.264	0.264	0.000	0.000	0.000	0.000
25	A	138	ARG	1	0.931	0.968	23.673	0.218	0.218	0.000	0.000	0.000	0.000
26	A	139	SER	0	-0.032	-0.029	26.654	0.017	0.017	0.000	0.000	0.000	0.000
27	A	140	SER	0	-0.039	-0.028	24.517	0.004	0.004	0.000	0.000	0.000	0.000
28	A	141	THR	0	-0.052	-0.015	22.560	0.010	0.010	0.000	0.000	0.000	0.000
29	A	142	LYS	1	0.862	0.901	17.789	0.283	0.283	0.000	0.000	0.000	0.000
30	A	143	VAL	0	0.014	0.019	17.183	-0.069	-0.069	0.000	0.000	0.000	0.000
31	A	144	ILE	0	0.053	0.040	12.177	0.040	0.040	0.000	0.000	0.000	0.000
32	A	145	GLY	0	0.042	0.036	16.129	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	146	THR	0	-0.026	-0.006	16.985	0.026	0.026	0.000	0.000	0.000	0.000
34	A	147	LEU	0	0.027	0.008	12.714	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	148	GLU	-1	-0.923	-0.975	13.497	-0.135	-0.135	0.000	0.000	0.000	0.000
36	A	149	GLU	-1	-0.846	-0.933	14.112	-0.300	-0.300	0.000	0.000	0.000	0.000
37	A	150	LEU	0	-0.050	-0.026	9.020	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	151	LEU	0	-0.066	-0.030	9.251	-0.160	-0.160	0.000	0.000	0.000	0.000
39	A	152	GLU	-1	-0.923	-0.939	9.621	0.186	0.186	0.000	0.000	0.000	0.000
40	A	153	ASN	0	-0.046	-0.013	9.488	0.286	0.286	0.000	0.000	0.000	0.000
41	A	154	SER	0	-0.048	-0.043	5.387	-0.770	-0.770	0.000	0.000	0.000	0.000
42	A	155	PRO	0	-0.056	-0.011	2.008	0.609	-1.753	8.811	-2.504	-3.944	0.008
43	A	156	CYS	0	-0.055	-0.029	3.017	4.038	5.667	0.392	-0.981	-1.040	-0.008
44	A	157	SER	0	0.042	0.026	5.224	-0.530	-0.434	-0.001	-0.003	-0.092	0.000
45	A	158	ALA	0	0.100	0.037	8.922	-0.323	-0.323	0.000	0.000	0.000	0.000
46	A	159	LEU	0	0.024	0.013	11.728	-0.169	-0.169	0.000	0.000	0.000	0.000
47	A	160	GLU	-1	-0.906	-0.965	6.751	0.515	0.515	0.000	0.000	0.000	0.000
48	A	161	GLY	0	0.050	0.007	8.516	-0.319	-0.319	0.000	0.000	0.000	0.000
49	A	162	ILE	0	0.035	0.016	9.360	-0.181	-0.181	0.000	0.000	0.000	0.000
50	A	163	SER	0	-0.048	-0.032	12.725	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	164	LYS	1	0.788	0.882	7.306	1.533	1.533	0.000	0.000	0.000	0.000
52	A	165	TRP	0	0.055	0.054	11.197	-0.194	-0.194	0.000	0.000	0.000	0.000
53	A	166	HIS	0	0.059	0.030	12.629	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	167	LYS	1	0.880	0.942	13.282	0.621	0.621	0.000	0.000	0.000	0.000
55	A	168	ILE	0	-0.032	-0.014	9.811	0.044	0.044	0.000	0.000	0.000	0.000
56	A	169	GLY	0	0.008	0.024	13.542	0.013	0.013	0.000	0.000	0.000	0.000
57	A	170	GLY	0	0.037	0.001	14.761	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	171	SER	0	-0.007	0.005	15.476	0.121	0.121	0.000	0.000	0.000	0.000
59	A	172	VAL	0	0.027	0.000	17.674	-0.055	-0.055	0.000	0.000	0.000	0.000
60	A	173	LYS	1	0.925	0.983	20.312	0.364	0.364	0.000	0.000	0.000	0.000
61	A	174	ASP	-1	-0.875	-0.930	22.919	-0.315	-0.315	0.000	0.000	0.000	0.000
62	A	175	GLY	0	0.008	-0.007	23.113	0.010	0.010	0.000	0.000	0.000	0.000
63	A	176	VAL	0	-0.035	-0.020	18.633	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	177	LEU	0	-0.025	-0.014	13.310	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	178	CYS	0	-0.035	-0.019	15.801	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	179	ILE	0	0.016	0.008	10.807	-0.063	-0.063	0.000	0.000	0.000	0.000
67	A	180	LEU	0	-0.007	0.013	15.414	0.050	0.050	0.000	0.000	0.000	0.000
68	A	181	SER	0	-0.012	-0.023	17.457	-0.063	-0.063	0.000	0.000	0.000	0.000
69	A	182	GLN	0	0.002	-0.021	16.738	0.097	0.097	0.000	0.000	0.000	0.000
70	A	183	ASP	-1	-0.865	-0.918	20.163	-0.338	-0.338	0.000	0.000	0.000	0.000
71	A	184	PHE	0	0.078	0.037	22.324	0.032	0.032	0.000	0.000	0.000	0.000
72	A	185	LEU	0	0.002	0.004	19.013	0.025	0.025	0.000	0.000	0.000	0.000
73	A	186	PHE	0	-0.033	-0.023	22.581	0.035	0.035	0.000	0.000	0.000	0.000
74	A	187	LYS	1	0.880	0.927	25.258	0.370	0.370	0.000	0.000	0.000	0.000
75	A	188	ALA	0	0.052	0.033	24.997	0.024	0.024	0.000	0.000	0.000	0.000
76	A	189	LEU	0	-0.026	-0.013	25.344	0.024	0.024	0.000	0.000	0.000	0.000
77	A	190	HIS	0	-0.048	-0.026	27.295	0.031	0.031	0.000	0.000	0.000	0.000
78	A	191	VAL	0	0.049	0.029	30.021	0.018	0.018	0.000	0.000	0.000	0.000
79	A	192	LEU	0	0.015	0.018	27.868	0.016	0.016	0.000	0.000	0.000	0.000
80	A	193	LEU	0	-0.065	-0.041	29.959	0.016	0.016	0.000	0.000	0.000	0.000
81	A	194	MET	0	-0.011	-0.002	32.898	0.020	0.020	0.000	0.000	0.000	0.000
82	A	195	SER	0	0.025	0.012	34.754	0.014	0.014	0.000	0.000	0.000	0.000
83	A	196	ALA	0	0.012	0.003	34.125	0.010	0.010	0.000	0.000	0.000	0.000
84	A	197	MET	0	-0.078	-0.029	36.134	0.010	0.010	0.000	0.000	0.000	0.000
85	A	198	ALA	0	-0.025	0.007	38.651	0.010	0.010	0.000	0.000	0.000	0.000
86	A	199	GLU	-1	-0.837	-0.919	39.492	-0.125	-0.125	0.000	0.000	0.000	0.000
87	A	200	SER	0	-0.106	-0.055	41.089	0.007	0.007	0.000	0.000	0.000	0.000
88	A	201	LEU	0	-0.013	0.002	35.494	0.003	0.003	0.000	0.000	0.000	0.000
89	A	202	ASP	-1	-0.817	-0.923	37.860	-0.122	-0.122	0.000	0.000	0.000	0.000
90	A	203	LEU	0	-0.028	-0.028	34.188	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	204	GLN	0	-0.068	-0.047	33.058	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	205	HIS	1	0.889	0.956	33.809	0.116	0.116	0.000	0.000	0.000	0.000
93	A	206	LEU	0	0.028	0.034	30.945	0.002	0.002	0.000	0.000	0.000	0.000
94	A	207	ASN	0	0.040	0.016	31.206	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	208	VAL	0	0.041	0.002	27.301	0.000	0.000	0.000	0.000	0.000	0.000
96	A	209	GLU	-1	-0.954	-0.972	30.282	-0.149	-0.149	0.000	0.000	0.000	0.000
97	A	210	ASP	-1	-0.804	-0.884	33.435	-0.138	-0.138	0.000	0.000	0.000	0.000
98	A	211	THR	0	-0.046	-0.026	30.746	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	212	HIS	0	-0.051	-0.037	30.752	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	213	HIS	0	-0.004	-0.009	32.485	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	214	ALA	0	-0.005	0.001	35.617	0.003	0.003	0.000	0.000	0.000	0.000
102	A	215	VAL	0	-0.044	-0.035	31.492	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	216	GLY	0	-0.043	-0.025	34.711	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	217	LYS	1	0.829	0.936	35.995	0.134	0.134	0.000	0.000	0.000	0.000
105	A	218	ASP	-1	-0.891	-0.938	39.040	-0.138	-0.138	0.000	0.000	0.000	0.000
106	A	219	ILE	0	-0.095	-0.055	34.219	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	220	GLU	-1	-0.963	-0.986	37.936	-0.136	-0.136	0.000	0.000	0.000	0.000
108	A	221	ASP	-1	-0.949	-0.967	40.368	-0.151	-0.151	0.000	0.000	0.000	0.000
109	A	222	GLU	-1	-0.990	-0.997	36.852	-0.193	-0.193	0.000	0.000	0.000	0.000
110	A	223	PHE	0	-0.072	-0.027	28.672	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	224	ASN	0	0.123	0.060	32.134	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	225	PRO	0	-0.079	-0.026	27.376	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	226	TYR	0	0.001	-0.021	27.398	-0.040	-0.040	0.000	0.000	0.000	0.000
114	A	227	THR	0	0.063	0.027	25.920	0.013	0.013	0.000	0.000	0.000	0.000
115	A	228	ARG	1	0.985	0.977	27.675	0.182	0.182	0.000	0.000	0.000	0.000
116	A	229	GLU	-1	-0.870	-0.932	22.485	-0.297	-0.297	0.000	0.000	0.000	0.000
117	A	230	ILE	0	-0.035	0.001	22.377	-0.041	-0.041	0.000	0.000	0.000	0.000
118	A	231	ILE	0	0.000	-0.008	23.982	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	232	GLU	-1	-0.933	-0.967	22.589	-0.308	-0.308	0.000	0.000	0.000	0.000
120	A	233	THR	0	-0.056	-0.051	18.977	0.001	0.001	0.000	0.000	0.000	0.000
121	A	234	VAL	0	-0.022	-0.014	20.976	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	235	LEU	0	0.000	0.003	23.362	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	236	ASN	0	0.023	0.011	19.432	0.036	0.036	0.000	0.000	0.000	0.000
124	A	237	LYS	1	0.823	0.933	16.585	0.659	0.659	0.000	0.000	0.000	0.000
125	A	238	PHE	0	-0.063	-0.070	20.475	0.003	0.003	0.000	0.000	0.000	0.000
126	A	239	ALA	0	-0.022	0.000	23.833	0.034	0.034	0.000	0.000	0.000	0.000
127	A	240	VAL	0	-0.077	-0.040	23.855	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	241	GLN	0	0.028	0.004	24.302	0.024	0.024	0.000	0.000	0.000	0.000
129	A	242	GLU	-1	-0.943	-0.967	26.580	-0.107	-0.107	0.000	0.000	0.000	0.000
130	A	243	GLN	0	-0.014	-0.011	25.024	0.002	0.002	0.000	0.000	0.000	0.000
131	A	244	GLU	-1	-0.955	-1.001	29.440	-0.085	-0.085	0.000	0.000	0.000	0.000
132	A	245	ALA	0	-0.034	0.009	32.626	0.012	0.012	0.000	0.000	0.000	0.000
133	A	246	GLU	-1	-0.997	-0.987	33.336	-0.094	-0.094	0.000	0.000	0.000	0.000
134	A	247	ASN	0	0.022	0.004	33.376	0.010	0.010	0.000	0.000	0.000	0.000
135	A	248	ASN	0	-0.001	0.002	29.169	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	249	THR	0	-0.009	0.003	30.304	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	250	TRP	0	0.027	-0.016	23.945	0.003	0.003	0.000	0.000	0.000	0.000
138	A	251	ARG	1	0.995	1.028	28.994	0.168	0.168	0.000	0.000	0.000	0.000
139	A	252	LEU	0	0.006	-0.013	28.708	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	253	ARG	1	0.870	0.954	21.024	0.353	0.353	0.000	0.000	0.000	0.000
141	A	254	ILE	0	0.053	0.030	28.026	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	255	PRO	0	0.040	0.006	29.521	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	256	PHE	0	-0.051	-0.015	20.482	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	257	ILE	0	0.067	0.038	25.996	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	258	ALA	0	0.024	0.009	27.512	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	259	GLN	0	-0.051	-0.055	24.498	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	260	TRP	0	-0.018	-0.007	20.191	0.003	0.003	0.000	0.000	0.000	0.000
148	A	261	TYR	0	0.047	0.012	25.350	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	262	GLY	0	0.009	0.011	28.498	0.003	0.003	0.000	0.000	0.000	0.000
150	A	263	ILE	0	-0.030	-0.032	22.830	0.002	0.002	0.000	0.000	0.000	0.000
151	A	264	GLN	0	-0.015	0.000	22.710	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	265	ALA	0	0.005	0.008	27.000	0.008	0.008	0.000	0.000	0.000	0.000
153	A	266	LEU	0	-0.051	-0.033	27.974	0.009	0.009	0.000	0.000	0.000	0.000
154	A	267	ARG	1	0.892	0.944	20.383	0.470	0.470	0.000	0.000	0.000	0.000
155	A	268	LYS	1	0.964	0.991	27.841	0.259	0.259	0.000	0.000	0.000	0.000
156	A	269	TYR	0	-0.013	-0.019	30.452	0.013	0.013	0.000	0.000	0.000	0.000
157	A	270	VAL	0	-0.013	0.023	31.393	0.014	0.014	0.000	0.000	0.000	0.000
158	A	271	SER	0	0.013	0.010	28.448	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	272	GLY	0	-0.016	-0.008	30.639	0.004	0.004	0.000	0.000	0.000	0.000
160	A	273	ILE	0	-0.023	0.002	32.461	0.013	0.013	0.000	0.000	0.000	0.000
161	A	274	SER	0	0.003	-0.002	34.702	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	275	MET	0	0.003	0.014	36.978	0.000	0.000	0.000	0.000	0.000	0.000
163	A	276	PRO	0	0.040	0.008	38.906	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	277	ILE	0	0.013	-0.004	37.129	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	278	ASP	-1	-0.870	-0.939	39.632	-0.116	-0.116	0.000	0.000	0.000	0.000
166	A	279	GLU	-1	-0.927	-0.967	40.611	-0.140	-0.140	0.000	0.000	0.000	0.000
167	A	280	PHE	0	-0.006	-0.022	31.742	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	281	LEU	0	0.004	-0.004	36.501	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	282	ILE	0	0.019	0.028	38.186	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	283	LYS	1	0.914	0.967	36.632	0.156	0.156	0.000	0.000	0.000	0.000
171	A	284	TRP	0	-0.027	-0.016	31.318	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	285	LYS	1	0.956	0.972	34.839	0.138	0.138	0.000	0.000	0.000	0.000
173	A	286	SER	0	-0.053	-0.048	37.228	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	287	LEU	0	-0.019	0.007	31.131	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	288	PHE	0	-0.043	-0.013	31.775	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	289	PRO	0	0.065	0.031	34.379	0.008	0.008	0.000	0.000	0.000	0.000
177	A	290	PRO	0	0.008	-0.002	37.618	0.003	0.003	0.000	0.000	0.000	0.000
178	A	291	PHE	0	0.001	-0.012	40.751	0.001	0.001	0.000	0.000	0.000	0.000
179	A	292	PHE	0	0.025	0.019	32.199	0.000	0.000	0.000	0.000	0.000	0.000
180	A	293	PRO	0	0.010	0.010	36.702	0.003	0.003	0.000	0.000	0.000	0.000
181	A	294	CYS	0	-0.053	-0.032	34.173	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	295	ASP	-1	-0.933	-0.947	36.657	-0.120	-0.120	0.000	0.000	0.000	0.000
183	A	296	ILE	0	-0.063	-0.044	34.049	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	297	ASP	-1	-0.783	-0.904	34.427	-0.125	-0.125	0.000	0.000	0.000	0.000
185	A	298	ILE	0	0.014	0.004	33.253	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	299	ASP	-1	-0.916	-0.956	32.350	-0.144	-0.144	0.000	0.000	0.000	0.000
187	A	300	MET	0	-0.081	-0.032	29.797	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	301	LEU	0	-0.034	0.004	27.903	-0.026	-0.026	0.000	0.000	0.000	0.000
189	A	302	ARG	1	0.924	0.965	28.254	0.131	0.131	0.000	0.000	0.000	0.000
190	A	303	GLY	0	-0.025	-0.019	24.536	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	304	TYR	0	-0.060	-0.032	21.138	-0.052	-0.052	0.000	0.000	0.000	0.000
192	A	305	HIS	0	0.027	0.002	25.949	0.012	0.012	0.000	0.000	0.000	0.000
193	A	306	PHE	0	-0.008	-0.004	29.392	0.007	0.007	0.000	0.000	0.000	0.000
194	A	307	LYS	1	0.902	0.950	31.933	0.137	0.137	0.000	0.000	0.000	0.000
195	A	308	PRO	0	-0.016	0.007	35.132	0.008	0.008	0.000	0.000	0.000	0.000
196	A	309	THR	0	-0.007	0.010	37.296	0.007	0.007	0.000	0.000	0.000	0.000
197	A	310	ASP	-1	-0.890	-0.956	39.359	-0.096	-0.096	0.000	0.000	0.000	0.000
198	A	311	LYS	1	0.929	0.970	41.034	0.092	0.092	0.000	0.000	0.000	0.000
199	A	312	THR	0	-0.015	-0.013	38.990	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	313	VAL	0	-0.026	-0.011	34.081	0.000	0.000	0.000	0.000	0.000	0.000
201	A	314	GLN	0	0.029	-0.002	31.792	0.011	0.011	0.000	0.000	0.000	0.000
202	A	315	TYR	0	0.023	0.018	22.838	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	316	ILE	0	-0.028	-0.012	25.341	0.013	0.013	0.000	0.000	0.000	0.000
204	A	317	ALA	0	0.017	0.019	21.418	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	318	LYS	1	0.979	0.972	18.714	0.401	0.401	0.000	0.000	0.000	0.000
206	A	319	SER	0	-0.013	-0.003	16.811	0.037	0.037	0.000	0.000	0.000	0.000
207	A	320	THR	0	-0.024	-0.003	18.377	0.012	0.012	0.000	0.000	0.000	0.000
208	A	321	LEU	0	-0.013	0.008	21.005	0.038	0.038	0.000	0.000	0.000	0.000
209	A	322	PRO	0	0.014	0.002	21.120	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	323	MET	0	0.072	0.044	16.270	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	324	ASP	-1	-0.813	-0.900	20.750	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	325	PRO	0	0.027	0.001	23.418	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	326	LYS	1	0.930	0.964	25.598	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	327	GLU	-1	-0.836	-0.908	26.622	-0.075	-0.075	0.000	0.000	0.000	0.000
215	A	328	ARG	1	0.845	0.918	19.429	0.198	0.198	0.000	0.000	0.000	0.000
216	A	329	PHE	0	0.000	-0.017	26.657	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	330	LYS	1	0.799	0.896	29.638	0.070	0.070	0.000	0.000	0.000	0.000
218	A	331	VAL	0	-0.003	-0.010	28.200	0.000	0.000	0.000	0.000	0.000	0.000
219	A	332	LEU	0	0.032	0.014	26.593	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	333	PHE	0	-0.033	-0.023	30.657	0.003	0.003	0.000	0.000	0.000	0.000
221	A	334	ARG	1	0.902	0.953	32.963	0.099	0.099	0.000	0.000	0.000	0.000
222	A	335	LEU	0	-0.022	0.015	29.525	0.001	0.001	0.000	0.000	0.000	0.000
223	A	336	GLN	0	0.071	0.027	33.995	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	337	SER	0	0.008	0.012	35.511	0.003	0.003	0.000	0.000	0.000	0.000
225	A	338	GLN	0	-0.057	-0.048	37.896	0.012	0.012	0.000	0.000	0.000	0.000
226	A	339	TRP	0	0.039	0.029	30.127	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	340	ASP	-1	-0.845	-0.916	34.783	-0.085	-0.085	0.000	0.000	0.000	0.000
228	A	341	LEU	0	-0.002	-0.019	31.038	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	342	GLU	-1	-0.945	-0.989	30.511	-0.110	-0.110	0.000	0.000	0.000	0.000
230	A	343	ASP	-1	-0.846	-0.915	29.510	-0.152	-0.152	0.000	0.000	0.000	0.000
231	A	344	ILE	0	-0.038	-0.018	28.561	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	345	LYS	1	0.892	0.947	24.720	0.126	0.126	0.000	0.000	0.000	0.000
233	A	346	PRO	0	0.021	0.017	23.374	0.000	0.000	0.000	0.000	0.000	0.000
234	A	347	LEU	0	-0.015	0.003	22.319	-0.028	-0.028	0.000	0.000	0.000	0.000
235	A	348	ILE	0	-0.029	-0.021	23.501	0.003	0.003	0.000	0.000	0.000	0.000
236	A	349	GLU	-1	-0.905	-0.949	20.480	-0.168	-0.168	0.000	0.000	0.000	0.000
237	A	350	GLU	-1	-0.870	-0.933	15.744	-0.274	-0.274	0.000	0.000	0.000	0.000
238	A	351	LEU	0	0.002	0.003	18.279	0.028	0.028	0.000	0.000	0.000	0.000
239	A	352	ASN	0	-0.105	-0.063	20.687	0.048	0.048	0.000	0.000	0.000	0.000
240	A	353	SER	0	0.064	0.019	18.150	0.003	0.003	0.000	0.000	0.000	0.000
241	A	354	ARG	1	0.901	0.945	19.966	-0.069	-0.069	0.000	0.000	0.000	0.000
242	A	355	GLY	0	0.046	0.047	21.982	0.009	0.009	0.000	0.000	0.000	0.000
243	A	356	MET	0	-0.038	0.001	22.588	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	357	LYS	1	1.031	1.009	26.090	0.004	0.004	0.000	0.000	0.000	0.000
245	A	358	ILE	0	0.081	0.030	25.436	0.004	0.004	0.000	0.000	0.000	0.000
246	A	359	ASP	-1	-0.846	-0.909	28.408	-0.032	-0.032	0.000	0.000	0.000	0.000
247	A	360	SER	0	0.012	-0.014	30.612	0.001	0.001	0.000	0.000	0.000	0.000
248	A	361	PHE	0	0.029	0.017	24.364	0.008	0.008	0.000	0.000	0.000	0.000
249	A	362	ILE	0	0.034	0.013	29.005	0.001	0.001	0.000	0.000	0.000	0.000
250	A	363	MET	0	-0.056	-0.007	30.883	0.002	0.002	0.000	0.000	0.000	0.000
251	A	364	LYS	1	0.967	0.992	28.820	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	365	TYR	0	-0.044	-0.028	26.693	0.008	0.008	0.000	0.000	0.000	0.000
253	A	366	ALA	0	-0.017	0.007	32.093	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	367	ARG	1	0.899	0.960	34.635	0.041	0.041	0.000	0.000	0.000	0.000
255	A	368	ARG	1	0.908	0.927	34.658	0.020	0.020	0.000	0.000	0.000	0.000
256	A	369	LYS	1	0.951	0.983	37.888	0.046	0.046	0.000	0.000	0.000	0.000
257	A	370	ARG	1	0.959	0.983	39.291	0.026	0.026	0.000	0.000	0.000	0.000
258	A	371	LEU	0	-0.004	-0.011	40.990	0.004	0.004	0.000	0.000	0.000	0.000
259	A	372	GLY	0	0.042	0.019	42.252	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	373	LYS	1	0.961	0.971	39.499	0.044	0.044	0.000	0.000	0.000	0.000
261	A	374	LYS	1	0.990	1.033	37.951	0.072	0.072	0.000	0.000	0.000	0.000
262	A	375	THR	0	-0.007	-0.016	35.949	0.007	0.007	0.000	0.000	0.000	0.000
263	A	376	VAL	0	0.000	0.013	36.651	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	377	VAL	0	0.002	-0.020	32.902	0.008	0.008	0.000	0.000	0.000	0.000
265	A	378	THR	0	0.013	0.005	36.255	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	379	SER	0	0.087	0.040	36.167	0.004	0.004	0.000	0.000	0.000	0.000
267	A	380	ARG	1	0.840	0.929	35.525	0.023	0.023	0.000	0.000	0.000	0.000

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