FMO DATABASE

FMODB ID: K9KV3

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	OptHSide
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	-3547640.913624
FMO2-HF: Nuclear repulsion	3439189.989784
FMO2-HF: Total energy	-108450.92384
FMO2-MP2: Total energy	-108766.638787

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.
-19.601	-10.811	12.514	-8.835	-12.468	-0.036

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 : 0.021 / q_NPA : 0.010

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	-0.893	-0.931	2.229	-8.006	-3.347	4.090	-3.675	-5.074	0.014
4	A	117	LEU	0	0.034	0.014	2.654	-4.412	-2.249	0.560	-1.072	-1.651	-0.021
5	A	118	ASN	0	-0.020	-0.007	4.122	-2.799	-2.536	0.000	-0.068	-0.194	0.000
6	A	119	LEU	0	0.008	-0.011	5.497	1.049	1.049	0.000	0.000	0.000	0.000
7	A	120	ASN	0	-0.018	0.006	7.988	0.440	0.440	0.000	0.000	0.000	0.000
8	A	121	SER	0	-0.014	-0.010	9.588	0.166	0.166	0.000	0.000	0.000	0.000
9	A	122	VAL	0	-0.027	0.000	11.099	0.133	0.133	0.000	0.000	0.000	0.000
10	A	123	PRO	0	-0.015	0.008	13.101	-0.096	-0.096	0.000	0.000	0.000	0.000
11	A	124	ILE	0	-0.014	-0.020	13.554	-0.055	-0.055	0.000	0.000	0.000	0.000
12	A	125	TYR	0	-0.009	-0.003	17.040	0.086	0.086	0.000	0.000	0.000	0.000
13	A	126	ASN	0	-0.038	-0.030	20.350	-0.074	-0.074	0.000	0.000	0.000	0.000
14	A	127	GLY	0	0.024	0.011	22.981	0.041	0.041	0.000	0.000	0.000	0.000
15	A	128	GLU	-1	-0.858	-0.927	23.368	-0.525	-0.525	0.000	0.000	0.000	0.000
16	A	129	LEU	0	0.025	0.025	27.076	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	130	ASP	-1	-0.864	-0.941	29.045	-0.295	-0.295	0.000	0.000	0.000	0.000
18	A	131	PHE	0	-0.040	-0.022	19.175	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	132	SER	0	0.024	-0.026	23.980	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	133	ASP	-1	-0.847	-0.916	25.063	-0.277	-0.277	0.000	0.000	0.000	0.000
21	A	134	LYN	0	-0.046	0.002	25.132	0.016	0.016	0.000	0.000	0.000	0.000
22	A	135	ILE	0	0.037	0.040	19.569	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	136	MET	0	-0.049	-0.011	17.660	0.075	0.075	0.000	0.000	0.000	0.000
24	A	137	LYS	1	0.956	0.969	21.792	0.338	0.338	0.000	0.000	0.000	0.000
25	A	138	ARG	1	0.904	0.955	23.862	0.261	0.261	0.000	0.000	0.000	0.000
26	A	139	SER	0	-0.045	-0.036	26.773	0.013	0.013	0.000	0.000	0.000	0.000
27	A	140	SER	0	-0.035	-0.025	24.647	0.006	0.006	0.000	0.000	0.000	0.000
28	A	141	THR	0	-0.003	0.027	22.665	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	142	LYS	1	0.860	0.887	17.859	0.290	0.290	0.000	0.000	0.000	0.000
30	A	143	VAL	0	0.024	0.026	17.490	-0.067	-0.067	0.000	0.000	0.000	0.000
31	A	144	ILE	0	0.024	0.032	13.050	0.037	0.037	0.000	0.000	0.000	0.000
32	A	145	GLY	0	0.035	0.027	16.468	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	146	THR	0	-0.051	-0.026	17.237	0.026	0.026	0.000	0.000	0.000	0.000
34	A	147	LEU	0	0.027	0.015	12.710	-0.066	-0.066	0.000	0.000	0.000	0.000
35	A	148	GLU	-1	-0.920	-0.972	13.605	-0.625	-0.625	0.000	0.000	0.000	0.000
36	A	149	GLU	-1	-0.775	-0.894	14.277	-0.621	-0.621	0.000	0.000	0.000	0.000
37	A	150	LEU	0	-0.032	-0.008	9.379	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	151	LEU	0	-0.058	-0.027	9.473	-0.317	-0.317	0.000	0.000	0.000	0.000
39	A	152	GLU	-1	-0.933	-0.946	9.695	-0.423	-0.423	0.000	0.000	0.000	0.000
40	A	153	ASN	0	-0.089	-0.043	9.822	0.342	0.342	0.000	0.000	0.000	0.000
41	A	154	SER	0	-0.013	-0.027	5.521	-0.480	-0.480	0.000	0.000	0.000	0.000
42	A	155	PRO	0	-0.048	-0.005	2.037	0.187	-1.242	6.978	-1.931	-3.618	-0.002
43	A	156	CYS	0	-0.070	-0.046	2.507	-6.949	-3.924	0.887	-2.084	-1.829	-0.027
44	A	157	SER	0	0.014	-0.021	4.970	0.894	1.003	-0.001	-0.005	-0.102	0.000
45	A	158	ALA	0	0.095	0.031	8.129	-0.266	-0.266	0.000	0.000	0.000	0.000
46	A	159	LEU	0	0.030	0.015	11.466	-0.097	-0.097	0.000	0.000	0.000	0.000
47	A	160	GLU	-1	-0.850	-0.892	6.848	-2.576	-2.576	0.000	0.000	0.000	0.000
48	A	161	GLY	0	0.059	0.008	8.312	-0.200	-0.200	0.000	0.000	0.000	0.000
49	A	162	ILE	0	0.034	0.018	9.162	0.026	0.026	0.000	0.000	0.000	0.000
50	A	163	SER	0	-0.056	-0.035	12.269	0.129	0.129	0.000	0.000	0.000	0.000
51	A	164	LYS	1	0.770	0.858	6.932	3.623	3.623	0.000	0.000	0.000	0.000
52	A	165	TRP	0	0.055	0.050	10.922	-0.116	-0.116	0.000	0.000	0.000	0.000
53	A	166	HIS	0	0.056	0.029	12.499	0.053	0.053	0.000	0.000	0.000	0.000
54	A	167	LYS	1	0.880	0.943	13.257	1.304	1.304	0.000	0.000	0.000	0.000
55	A	168	ILE	0	-0.047	-0.019	9.958	0.110	0.110	0.000	0.000	0.000	0.000
56	A	169	GLY	0	0.000	0.019	13.568	0.063	0.063	0.000	0.000	0.000	0.000
57	A	170	GLY	0	0.019	-0.013	14.763	0.034	0.034	0.000	0.000	0.000	0.000
58	A	171	SER	0	-0.023	-0.030	15.537	0.126	0.126	0.000	0.000	0.000	0.000
59	A	172	VAL	0	0.012	-0.021	17.792	-0.074	-0.074	0.000	0.000	0.000	0.000
60	A	173	LYS	1	0.870	0.939	20.454	0.490	0.490	0.000	0.000	0.000	0.000
61	A	174	ASP	-1	-0.803	-0.890	23.049	-0.435	-0.435	0.000	0.000	0.000	0.000
62	A	175	GLY	0	0.015	0.007	23.345	0.020	0.020	0.000	0.000	0.000	0.000
63	A	176	VAL	0	-0.025	-0.012	18.875	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	177	LEU	0	-0.016	-0.014	13.477	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	178	CYS	0	-0.048	-0.019	15.891	0.000	0.000	0.000	0.000	0.000	0.000
66	A	179	ILE	0	0.019	0.011	11.023	-0.114	-0.114	0.000	0.000	0.000	0.000
67	A	180	LEU	0	-0.004	0.018	15.490	0.089	0.089	0.000	0.000	0.000	0.000
68	A	181	SER	0	-0.007	-0.025	17.514	-0.076	-0.076	0.000	0.000	0.000	0.000
69	A	182	GLN	0	-0.005	-0.025	17.207	0.080	0.080	0.000	0.000	0.000	0.000
70	A	183	ASP	-1	-0.839	-0.909	20.204	-0.433	-0.433	0.000	0.000	0.000	0.000
71	A	184	PHE	0	0.067	0.035	22.363	0.034	0.034	0.000	0.000	0.000	0.000
72	A	185	LEU	0	0.011	0.008	18.940	0.021	0.021	0.000	0.000	0.000	0.000
73	A	186	PHE	0	-0.045	-0.033	22.626	0.035	0.035	0.000	0.000	0.000	0.000
74	A	187	LYS	1	0.856	0.919	25.294	0.460	0.460	0.000	0.000	0.000	0.000
75	A	188	ALA	0	0.047	0.032	25.016	0.027	0.027	0.000	0.000	0.000	0.000
76	A	189	LEU	0	-0.026	-0.016	25.308	0.025	0.025	0.000	0.000	0.000	0.000
77	A	190	HIS	0	-0.057	-0.029	27.328	0.038	0.038	0.000	0.000	0.000	0.000
78	A	191	VAL	0	0.068	0.037	30.099	0.021	0.021	0.000	0.000	0.000	0.000
79	A	192	LEU	0	0.024	0.029	27.810	0.019	0.019	0.000	0.000	0.000	0.000
80	A	193	LEU	0	-0.055	-0.034	29.871	0.018	0.018	0.000	0.000	0.000	0.000
81	A	194	MET	0	-0.022	-0.005	32.925	0.027	0.027	0.000	0.000	0.000	0.000
82	A	195	SER	0	0.025	-0.001	34.635	0.019	0.019	0.000	0.000	0.000	0.000
83	A	196	ALA	0	0.006	0.003	34.124	0.013	0.013	0.000	0.000	0.000	0.000
84	A	197	MET	0	-0.065	-0.025	36.165	0.011	0.011	0.000	0.000	0.000	0.000
85	A	198	ALA	0	-0.032	0.002	38.675	0.014	0.014	0.000	0.000	0.000	0.000
86	A	199	GLU	-1	-0.804	-0.886	39.476	-0.206	-0.206	0.000	0.000	0.000	0.000
87	A	200	SER	0	-0.104	-0.049	41.126	0.008	0.008	0.000	0.000	0.000	0.000
88	A	201	LEU	0	-0.007	0.001	35.451	0.002	0.002	0.000	0.000	0.000	0.000
89	A	202	ASP	-1	-0.811	-0.913	37.695	-0.250	-0.250	0.000	0.000	0.000	0.000
90	A	203	LEU	0	-0.028	-0.023	34.016	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	204	GLN	0	-0.073	-0.051	32.819	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	205	HIS	1	0.775	0.878	33.546	0.262	0.262	0.000	0.000	0.000	0.000
93	A	206	LEU	0	0.048	0.046	30.885	0.008	0.008	0.000	0.000	0.000	0.000
94	A	207	ASN	0	0.018	0.007	31.048	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	208	VAL	0	0.054	0.016	27.254	0.007	0.007	0.000	0.000	0.000	0.000
96	A	209	GLU	-1	-0.833	-0.883	30.182	-0.296	-0.296	0.000	0.000	0.000	0.000
97	A	210	ASP	-1	-0.802	-0.886	33.368	-0.255	-0.255	0.000	0.000	0.000	0.000
98	A	211	THR	0	-0.052	-0.037	30.561	0.003	0.003	0.000	0.000	0.000	0.000
99	A	212	HIS	0	-0.048	-0.034	30.396	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	213	HIS	0	0.004	-0.009	32.444	0.000	0.000	0.000	0.000	0.000	0.000
101	A	214	ALA	0	-0.002	0.003	35.687	0.009	0.009	0.000	0.000	0.000	0.000
102	A	215	VAL	0	-0.055	-0.037	31.433	0.002	0.002	0.000	0.000	0.000	0.000
103	A	216	GLY	0	-0.041	-0.026	34.764	0.003	0.003	0.000	0.000	0.000	0.000
104	A	217	LYS	1	0.786	0.902	36.058	0.221	0.221	0.000	0.000	0.000	0.000
105	A	218	ASP	-1	-0.919	-0.962	39.122	-0.210	-0.210	0.000	0.000	0.000	0.000
106	A	219	ILE	0	-0.086	-0.045	34.221	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	220	GLU	-1	-0.961	-0.981	38.009	-0.206	-0.206	0.000	0.000	0.000	0.000
108	A	221	ASP	-1	-0.963	-0.976	40.444	-0.207	-0.207	0.000	0.000	0.000	0.000
109	A	222	GLU	-1	-0.978	-0.993	36.644	-0.257	-0.257	0.000	0.000	0.000	0.000
110	A	223	PHE	0	-0.065	-0.024	28.911	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	224	ASN	0	0.098	0.048	32.347	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	225	PRO	0	-0.058	-0.020	27.421	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	226	TYR	0	-0.014	-0.020	27.420	-0.055	-0.055	0.000	0.000	0.000	0.000
114	A	227	THR	0	0.043	0.000	26.290	0.011	0.011	0.000	0.000	0.000	0.000
115	A	228	ARG	1	0.875	0.904	27.697	0.330	0.330	0.000	0.000	0.000	0.000
116	A	229	GLU	-1	-0.831	-0.894	22.549	-0.490	-0.490	0.000	0.000	0.000	0.000
117	A	230	ILE	0	-0.021	0.009	22.507	-0.066	-0.066	0.000	0.000	0.000	0.000
118	A	231	ILE	0	0.011	-0.004	24.035	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	232	GLU	-1	-0.901	-0.951	22.152	-0.603	-0.603	0.000	0.000	0.000	0.000
120	A	233	THR	0	-0.056	-0.021	18.811	-0.059	-0.059	0.000	0.000	0.000	0.000
121	A	234	VAL	0	-0.018	-0.012	20.978	-0.048	-0.048	0.000	0.000	0.000	0.000
122	A	235	LEU	0	0.007	0.007	23.396	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	236	ASN	0	0.011	0.005	19.420	0.034	0.034	0.000	0.000	0.000	0.000
124	A	237	LYS	1	0.846	0.948	16.631	0.962	0.962	0.000	0.000	0.000	0.000
125	A	238	PHE	0	-0.054	-0.059	20.487	0.001	0.001	0.000	0.000	0.000	0.000
126	A	239	ALA	0	-0.017	0.001	23.652	0.056	0.056	0.000	0.000	0.000	0.000
127	A	240	VAL	0	-0.065	-0.030	23.341	-0.051	-0.051	0.000	0.000	0.000	0.000
128	A	241	GLN	0	0.033	0.011	24.257	0.055	0.055	0.000	0.000	0.000	0.000
129	A	242	GLU	-1	-0.906	-0.946	26.310	-0.304	-0.304	0.000	0.000	0.000	0.000
130	A	243	GLN	0	-0.056	-0.045	24.781	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	244	GLU	-1	-0.927	-0.969	29.139	-0.312	-0.312	0.000	0.000	0.000	0.000
132	A	245	ALA	0	-0.004	0.014	32.230	0.018	0.018	0.000	0.000	0.000	0.000
133	A	246	GLU	-1	-0.925	-0.956	32.927	-0.242	-0.242	0.000	0.000	0.000	0.000
134	A	247	ASN	0	-0.016	0.003	33.167	0.011	0.011	0.000	0.000	0.000	0.000
135	A	248	ASN	0	0.044	0.029	29.134	0.000	0.000	0.000	0.000	0.000	0.000
136	A	249	THR	0	-0.041	-0.029	30.124	0.002	0.002	0.000	0.000	0.000	0.000
137	A	250	TRP	0	-0.015	-0.032	23.771	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	251	ARG	1	0.998	1.032	28.719	0.371	0.371	0.000	0.000	0.000	0.000
139	A	252	LEU	0	0.018	-0.010	28.417	-0.037	-0.037	0.000	0.000	0.000	0.000
140	A	253	ARG	1	0.813	0.926	21.266	0.643	0.643	0.000	0.000	0.000	0.000
141	A	254	ILE	0	0.054	0.031	28.014	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	255	PRO	0	0.041	0.008	29.430	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	256	PHE	0	-0.028	-0.010	20.433	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	257	ILE	0	0.059	0.033	25.983	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	258	ALA	0	0.017	0.010	27.508	0.000	0.000	0.000	0.000	0.000	0.000
146	A	259	GLN	0	-0.041	-0.043	24.376	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	260	TRP	0	-0.001	-0.003	20.301	0.010	0.010	0.000	0.000	0.000	0.000
148	A	261	TYR	0	0.051	0.013	25.343	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	262	GLY	0	0.010	0.010	28.499	0.012	0.012	0.000	0.000	0.000	0.000
150	A	263	ILE	0	-0.031	-0.033	22.885	0.012	0.012	0.000	0.000	0.000	0.000
151	A	264	GLN	0	0.026	0.024	22.476	0.012	0.012	0.000	0.000	0.000	0.000
152	A	265	ALA	0	-0.007	0.002	27.005	0.018	0.018	0.000	0.000	0.000	0.000
153	A	266	LEU	0	-0.047	-0.032	28.017	0.018	0.018	0.000	0.000	0.000	0.000
154	A	267	ARG	1	0.858	0.930	20.299	0.595	0.595	0.000	0.000	0.000	0.000
155	A	268	LYS	1	0.956	0.986	27.841	0.318	0.318	0.000	0.000	0.000	0.000
156	A	269	TYR	0	-0.011	-0.021	30.463	0.018	0.018	0.000	0.000	0.000	0.000
157	A	270	VAL	0	-0.021	0.016	31.669	0.017	0.017	0.000	0.000	0.000	0.000
158	A	271	SER	0	0.022	0.015	28.395	0.000	0.000	0.000	0.000	0.000	0.000
159	A	272	GLY	0	-0.016	-0.006	30.632	0.007	0.007	0.000	0.000	0.000	0.000
160	A	273	ILE	0	-0.029	-0.001	32.649	0.017	0.017	0.000	0.000	0.000	0.000
161	A	274	SER	0	0.001	-0.005	34.771	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	275	MET	0	0.004	0.016	37.077	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	276	PRO	0	0.048	0.012	38.883	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	277	ILE	0	0.014	0.000	37.317	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	278	ASP	-1	-0.884	-0.949	39.610	-0.167	-0.167	0.000	0.000	0.000	0.000
166	A	279	GLU	-1	-0.850	-0.918	40.898	-0.183	-0.183	0.000	0.000	0.000	0.000
167	A	280	PHE	0	-0.011	-0.021	31.777	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	281	LEU	0	0.017	0.004	36.623	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	282	ILE	0	0.008	0.020	38.172	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	283	LYS	1	0.850	0.916	36.649	0.195	0.195	0.000	0.000	0.000	0.000
171	A	284	TRP	0	-0.032	-0.019	31.395	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	285	LYS	1	0.917	0.950	34.841	0.215	0.215	0.000	0.000	0.000	0.000
173	A	286	SER	0	-0.054	-0.033	37.227	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	287	LEU	0	-0.025	-0.007	31.117	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	288	PHE	0	-0.058	-0.018	31.562	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	289	PRO	0	0.071	0.032	34.408	0.012	0.012	0.000	0.000	0.000	0.000
177	A	290	PRO	0	0.007	-0.003	37.637	0.002	0.002	0.000	0.000	0.000	0.000
178	A	291	PHE	0	-0.004	-0.014	40.766	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	292	PHE	0	0.032	0.026	32.047	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	293	PRO	0	0.017	0.013	36.766	0.006	0.006	0.000	0.000	0.000	0.000
181	A	294	CYS	0	-0.041	-0.026	34.211	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	295	ASP	-1	-0.905	-0.937	36.643	-0.200	-0.200	0.000	0.000	0.000	0.000
183	A	296	ILE	0	-0.052	-0.038	34.065	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	297	ASP	-1	-0.798	-0.915	34.399	-0.199	-0.199	0.000	0.000	0.000	0.000
185	A	298	ILE	0	0.024	0.018	32.839	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	299	ASP	-1	-0.826	-0.915	32.310	-0.223	-0.223	0.000	0.000	0.000	0.000
187	A	300	MET	0	-0.076	-0.023	29.710	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	301	LEU	0	-0.030	0.003	27.864	-0.037	-0.037	0.000	0.000	0.000	0.000
189	A	302	ARG	1	0.791	0.895	28.248	0.224	0.224	0.000	0.000	0.000	0.000
190	A	303	GLY	0	-0.019	-0.016	24.769	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	304	TYR	0	-0.022	-0.023	21.075	-0.054	-0.054	0.000	0.000	0.000	0.000
192	A	305	HIS	0	0.027	0.002	26.024	0.022	0.022	0.000	0.000	0.000	0.000
193	A	306	PHE	0	-0.017	-0.009	29.571	0.007	0.007	0.000	0.000	0.000	0.000
194	A	307	LYS	1	0.869	0.919	32.322	0.197	0.197	0.000	0.000	0.000	0.000
195	A	308	PRO	0	0.003	0.012	35.312	0.011	0.011	0.000	0.000	0.000	0.000
196	A	309	THR	0	-0.004	0.015	37.777	0.010	0.010	0.000	0.000	0.000	0.000
197	A	310	ASP	-1	-0.848	-0.923	39.704	-0.132	-0.132	0.000	0.000	0.000	0.000
198	A	311	LYS	1	0.869	0.927	41.257	0.124	0.124	0.000	0.000	0.000	0.000
199	A	312	THR	0	-0.015	-0.013	39.137	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	313	VAL	0	-0.030	-0.012	34.127	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	314	GLN	0	0.036	-0.001	32.027	0.015	0.015	0.000	0.000	0.000	0.000
202	A	315	TYR	0	0.021	0.019	22.951	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	316	ILE	0	-0.032	-0.017	25.928	0.021	0.021	0.000	0.000	0.000	0.000
204	A	317	ALA	0	0.024	0.023	21.731	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	318	LYS	1	0.922	0.948	19.691	0.514	0.514	0.000	0.000	0.000	0.000
206	A	319	SER	0	0.010	0.008	17.411	0.043	0.043	0.000	0.000	0.000	0.000
207	A	320	THR	0	-0.039	-0.014	18.785	0.027	0.027	0.000	0.000	0.000	0.000
208	A	321	LEU	0	-0.012	0.010	21.387	0.047	0.047	0.000	0.000	0.000	0.000
209	A	322	PRO	0	0.012	-0.001	21.526	0.002	0.002	0.000	0.000	0.000	0.000
210	A	323	MET	0	0.083	0.048	16.711	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	324	ASP	-1	-0.772	-0.863	21.150	0.054	0.054	0.000	0.000	0.000	0.000
212	A	325	PRO	0	0.041	0.009	23.949	-0.024	-0.024	0.000	0.000	0.000	0.000
213	A	326	LYS	1	0.828	0.895	26.078	-0.046	-0.046	0.000	0.000	0.000	0.000
214	A	327	GLU	-1	-0.809	-0.888	26.972	-0.041	-0.041	0.000	0.000	0.000	0.000
215	A	328	ARG	1	0.796	0.879	19.863	0.213	0.213	0.000	0.000	0.000	0.000
216	A	329	PHE	0	0.022	-0.007	27.129	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	330	LYS	1	0.773	0.877	30.156	0.032	0.032	0.000	0.000	0.000	0.000
218	A	331	VAL	0	-0.007	-0.011	28.456	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	332	LEU	0	0.032	0.016	27.107	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	333	PHE	0	-0.034	-0.024	31.175	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	334	ARG	1	0.904	0.956	33.691	0.086	0.086	0.000	0.000	0.000	0.000
222	A	335	LEU	0	-0.019	0.017	30.139	0.000	0.000	0.000	0.000	0.000	0.000
223	A	336	GLN	0	0.061	0.025	34.554	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	337	SER	0	0.015	0.017	36.066	0.003	0.003	0.000	0.000	0.000	0.000
225	A	338	GLN	0	-0.064	-0.050	38.514	0.011	0.011	0.000	0.000	0.000	0.000
226	A	339	TRP	0	0.045	0.029	30.573	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	340	ASP	-1	-0.832	-0.919	35.178	-0.141	-0.141	0.000	0.000	0.000	0.000
228	A	341	LEU	0	0.001	-0.019	31.690	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	342	GLU	-1	-0.904	-0.964	30.966	-0.207	-0.207	0.000	0.000	0.000	0.000
230	A	343	ASP	-1	-0.830	-0.887	29.959	-0.223	-0.223	0.000	0.000	0.000	0.000
231	A	344	ILE	0	-0.032	-0.018	29.283	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	345	LYS	1	0.886	0.928	25.109	0.267	0.267	0.000	0.000	0.000	0.000
233	A	346	PRO	0	0.016	0.008	24.006	0.000	0.000	0.000	0.000	0.000	0.000
234	A	347	LEU	0	-0.032	-0.002	22.977	-0.032	-0.032	0.000	0.000	0.000	0.000
235	A	348	ILE	0	-0.022	-0.022	24.093	0.016	0.016	0.000	0.000	0.000	0.000
236	A	349	GLU	-1	-0.865	-0.911	21.571	-0.266	-0.266	0.000	0.000	0.000	0.000
237	A	350	GLU	-1	-0.825	-0.888	16.659	-0.308	-0.308	0.000	0.000	0.000	0.000
238	A	351	LEU	0	-0.005	-0.003	18.885	0.043	0.043	0.000	0.000	0.000	0.000
239	A	352	ASN	0	-0.090	-0.054	21.263	0.076	0.076	0.000	0.000	0.000	0.000
240	A	353	SER	0	0.062	0.017	18.787	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	354	ARG	1	0.907	0.948	19.959	-0.119	-0.119	0.000	0.000	0.000	0.000
242	A	355	GLY	0	0.049	0.048	21.986	0.005	0.005	0.000	0.000	0.000	0.000
243	A	356	MET	0	-0.060	-0.003	22.581	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	357	LYS	1	0.943	0.959	26.086	0.043	0.043	0.000	0.000	0.000	0.000
245	A	358	ILE	0	0.100	0.035	25.938	0.016	0.016	0.000	0.000	0.000	0.000
246	A	359	ASP	-1	-0.791	-0.874	28.644	-0.060	-0.060	0.000	0.000	0.000	0.000
247	A	360	SER	0	0.007	-0.008	30.576	0.004	0.004	0.000	0.000	0.000	0.000
248	A	361	PHE	0	0.045	0.017	24.917	0.014	0.014	0.000	0.000	0.000	0.000
249	A	362	ILE	0	0.020	0.009	29.351	0.009	0.009	0.000	0.000	0.000	0.000
250	A	363	MET	0	-0.031	0.002	31.509	0.006	0.006	0.000	0.000	0.000	0.000
251	A	364	LYS	1	0.937	0.976	29.466	-0.037	-0.037	0.000	0.000	0.000	0.000
252	A	365	TYR	0	-0.024	-0.015	27.099	0.020	0.020	0.000	0.000	0.000	0.000
253	A	366	ALA	0	-0.025	0.005	32.636	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	367	ARG	1	0.902	0.962	35.207	0.048	0.048	0.000	0.000	0.000	0.000
255	A	368	ARG	1	0.905	0.929	34.992	0.043	0.043	0.000	0.000	0.000	0.000
256	A	369	LYS	1	0.962	0.986	38.533	0.071	0.071	0.000	0.000	0.000	0.000
257	A	370	ARG	1	0.959	0.982	39.737	0.066	0.066	0.000	0.000	0.000	0.000
258	A	371	LEU	0	0.004	-0.002	41.619	0.007	0.007	0.000	0.000	0.000	0.000
259	A	372	GLY	0	0.036	0.012	42.876	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	373	LYS	1	0.951	0.968	39.576	0.106	0.106	0.000	0.000	0.000	0.000
261	A	374	LYS	1	0.973	1.022	38.750	0.121	0.121	0.000	0.000	0.000	0.000
262	A	375	THR	0	0.003	-0.010	36.622	0.012	0.012	0.000	0.000	0.000	0.000
263	A	376	VAL	0	-0.009	0.009	37.337	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	377	VAL	0	0.004	-0.019	33.629	0.011	0.011	0.000	0.000	0.000	0.000
265	A	378	THR	0	0.029	0.011	36.889	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	379	SER	0	0.051	0.035	36.710	0.006	0.006	0.000	0.000	0.000	0.000
267	A	380	ARG	1	0.868	0.930	35.794	0.019	0.019	0.000	0.000	0.000	0.000

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