FMO DATABASE

FMODB ID: XYV22

Calculation Name: 3HHP-C-Xray26

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HHP

Chain ID: C

ChEMBL ID:

UniProt ID: P61889

Base Structure: X-ray

Registration Date: 2018-07-26

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	314
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4199009.83871
FMO2-HF: Nuclear repulsion	4086212.986707
FMO2-HF: Total energy	-112796.852003
FMO2-MP2: Total energy	-113129.113011

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(C:1:MET)

Summations of interaction energy for fragment #1(C:1:MET)

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.
-17.725	-5.126	13.171	-8.642	-17.128	-0.048

Interaction energy analysis for fragmet #1(C:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.009

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	C	3	VAL	0	0.012	0.001	3.160	-0.838	1.400	0.075	-0.923	-1.391	-0.001
4	C	4	ALA	0	0.013	0.014	5.342	0.310	0.351	-0.001	-0.002	-0.037	0.000
5	C	5	VAL	0	-0.019	-0.008	8.859	0.218	0.218	0.000	0.000	0.000	0.000
6	C	6	LEU	0	-0.003	-0.014	11.516	0.032	0.032	0.000	0.000	0.000	0.000
7	C	7	GLY	0	0.014	-0.008	14.788	0.065	0.065	0.000	0.000	0.000	0.000
8	C	8	ALA	0	-0.030	-0.025	14.823	0.034	0.034	0.000	0.000	0.000	0.000
9	C	9	ALA	0	-0.024	0.005	16.622	0.010	0.010	0.000	0.000	0.000	0.000
10	C	10	GLY	0	0.031	0.022	19.980	0.036	0.036	0.000	0.000	0.000	0.000
11	C	11	GLY	0	0.013	0.000	20.270	-0.015	-0.015	0.000	0.000	0.000	0.000
12	C	12	ILE	0	0.010	-0.004	16.721	-0.001	-0.001	0.000	0.000	0.000	0.000
13	C	13	GLY	0	0.025	0.024	15.793	-0.013	-0.013	0.000	0.000	0.000	0.000
14	C	14	GLN	0	-0.013	-0.015	15.595	-0.058	-0.058	0.000	0.000	0.000	0.000
15	C	15	ALA	0	-0.005	0.008	17.016	-0.018	-0.018	0.000	0.000	0.000	0.000
16	C	16	LEU	0	-0.025	-0.016	10.993	0.003	0.003	0.000	0.000	0.000	0.000
17	C	17	ALA	0	0.014	0.003	12.224	-0.059	-0.059	0.000	0.000	0.000	0.000
18	C	18	LEU	0	0.039	0.024	12.591	-0.074	-0.074	0.000	0.000	0.000	0.000
19	C	19	LEU	0	-0.025	-0.008	13.660	-0.006	-0.006	0.000	0.000	0.000	0.000
20	C	20	LEU	0	0.023	0.001	7.541	0.019	0.019	0.000	0.000	0.000	0.000
21	C	21	LYS	1	0.802	0.906	9.038	0.605	0.605	0.000	0.000	0.000	0.000
22	C	22	THR	0	-0.053	-0.039	11.019	0.008	0.008	0.000	0.000	0.000	0.000
23	C	23	GLN	0	-0.024	-0.009	10.822	0.144	0.144	0.000	0.000	0.000	0.000
24	C	24	LEU	0	-0.012	0.017	3.995	0.038	0.197	-0.001	-0.018	-0.141	0.000
25	C	25	PRO	0	0.023	0.021	4.460	-0.211	-0.059	-0.001	-0.009	-0.142	0.000
26	C	26	SER	0	-0.003	-0.012	6.163	-0.628	-0.628	0.000	0.000	0.000	0.000
27	C	27	GLY	0	-0.036	-0.019	5.612	0.257	0.257	0.000	0.000	0.000	0.000
28	C	28	SER	0	-0.029	-0.001	2.409	-1.409	-0.172	0.290	-0.618	-0.909	0.000
29	C	29	GLU	-1	-0.978	-0.996	3.488	0.481	1.132	0.001	-0.129	-0.522	0.000
30	C	30	LEU	0	-0.002	0.002	5.209	-0.776	-0.776	0.000	0.000	0.000	0.000
31	C	31	SER	0	-0.081	-0.053	7.770	0.361	0.361	0.000	0.000	0.000	0.000
32	C	32	LEU	0	0.000	-0.005	10.682	0.051	0.051	0.000	0.000	0.000	0.000
33	C	33	TYR	0	0.016	-0.024	13.662	0.028	0.028	0.000	0.000	0.000	0.000
34	C	34	ASP	-1	-0.803	-0.923	16.145	-0.287	-0.287	0.000	0.000	0.000	0.000
35	C	35	ILE	0	0.069	0.057	19.490	-0.002	-0.002	0.000	0.000	0.000	0.000
36	C	36	ALA	0	-0.062	-0.036	22.841	0.019	0.019	0.000	0.000	0.000	0.000
37	C	37	PRO	0	0.049	0.012	23.147	-0.027	-0.027	0.000	0.000	0.000	0.000
38	C	38	VAL	0	0.001	0.007	22.461	-0.007	-0.007	0.000	0.000	0.000	0.000
39	C	39	THR	0	0.018	0.000	17.727	-0.011	-0.011	0.000	0.000	0.000	0.000
40	C	40	PRO	0	-0.021	-0.009	18.837	-0.042	-0.042	0.000	0.000	0.000	0.000
41	C	41	GLY	0	0.019	0.011	19.388	-0.023	-0.023	0.000	0.000	0.000	0.000
42	C	42	VAL	0	0.047	0.031	17.244	0.004	0.004	0.000	0.000	0.000	0.000
43	C	43	ALA	0	-0.008	-0.001	15.241	-0.024	-0.024	0.000	0.000	0.000	0.000
44	C	44	VAL	0	-0.032	-0.017	16.530	-0.016	-0.016	0.000	0.000	0.000	0.000
45	C	45	ASP	-1	-0.914	-0.929	19.103	-0.302	-0.302	0.000	0.000	0.000	0.000
46	C	46	LEU	0	0.053	0.001	14.174	-0.003	-0.003	0.000	0.000	0.000	0.000
47	C	47	SER	0	-0.120	-0.074	15.039	-0.014	-0.014	0.000	0.000	0.000	0.000
48	C	48	HIS	0	-0.046	-0.022	16.081	0.034	0.034	0.000	0.000	0.000	0.000
49	C	49	ILE	0	0.021	0.027	15.585	0.049	0.049	0.000	0.000	0.000	0.000
50	C	50	PRO	0	-0.040	-0.018	15.511	-0.069	-0.069	0.000	0.000	0.000	0.000
51	C	51	THR	0	0.018	-0.002	11.890	0.032	0.032	0.000	0.000	0.000	0.000
52	C	52	ALA	0	-0.023	-0.010	9.697	-0.048	-0.048	0.000	0.000	0.000	0.000
53	C	53	VAL	0	0.046	0.040	6.875	-0.158	-0.158	0.000	0.000	0.000	0.000
54	C	54	LYS	1	0.937	0.980	7.653	1.226	1.226	0.000	0.000	0.000	0.000
55	C	55	ILE	0	0.032	0.017	8.868	-0.325	-0.325	0.000	0.000	0.000	0.000
56	C	56	LYS	1	0.895	0.952	11.600	0.835	0.835	0.000	0.000	0.000	0.000
57	C	57	GLY	0	0.043	0.021	13.447	-0.102	-0.102	0.000	0.000	0.000	0.000
58	C	58	PHE	0	-0.024	-0.014	13.590	0.052	0.052	0.000	0.000	0.000	0.000
59	C	59	SER	0	0.039	0.006	18.228	0.010	0.010	0.000	0.000	0.000	0.000
60	C	60	GLY	0	-0.003	0.007	21.150	-0.009	-0.009	0.000	0.000	0.000	0.000
61	C	61	GLU	-1	-0.924	-0.969	22.258	-0.220	-0.220	0.000	0.000	0.000	0.000
62	C	62	ASP	-1	-0.871	-0.905	19.764	-0.365	-0.365	0.000	0.000	0.000	0.000
63	C	63	ALA	0	-0.002	-0.013	15.560	-0.026	-0.026	0.000	0.000	0.000	0.000
64	C	64	THR	0	0.001	-0.024	15.051	-0.097	-0.097	0.000	0.000	0.000	0.000
65	C	65	PRO	0	-0.036	-0.020	14.340	-0.084	-0.084	0.000	0.000	0.000	0.000
66	C	66	ALA	0	-0.036	-0.019	12.466	-0.107	-0.107	0.000	0.000	0.000	0.000
67	C	67	LEU	0	0.004	-0.012	10.465	-0.285	-0.285	0.000	0.000	0.000	0.000
68	C	68	GLU	-1	-0.921	-0.945	10.248	-0.686	-0.686	0.000	0.000	0.000	0.000
69	C	69	GLY	0	0.030	0.012	8.253	-0.130	-0.130	0.000	0.000	0.000	0.000
70	C	70	ALA	0	-0.064	-0.026	5.885	-0.550	-0.550	0.000	0.000	0.000	0.000
71	C	71	ASP	-1	-0.800	-0.896	1.983	-11.268	-7.603	5.862	-4.219	-5.308	-0.044
72	C	72	VAL	0	-0.029	-0.017	3.248	1.045	1.771	0.054	-0.117	-0.662	0.000
73	C	73	VAL	0	0.029	0.018	5.498	-0.542	-0.542	0.000	0.000	0.000	0.000
74	C	74	LEU	0	-0.011	0.001	8.182	0.267	0.267	0.000	0.000	0.000	0.000
75	C	75	ILE	0	0.004	-0.002	10.768	-0.085	-0.085	0.000	0.000	0.000	0.000
76	C	76	SER	0	-0.024	-0.017	14.454	0.068	0.068	0.000	0.000	0.000	0.000
77	C	77	ALA	0	0.005	0.012	16.873	0.024	0.024	0.000	0.000	0.000	0.000
78	C	78	GLY	0	0.066	0.046	19.434	0.026	0.026	0.000	0.000	0.000	0.000
79	C	79	VAL	0	-0.082	-0.046	23.123	-0.006	-0.006	0.000	0.000	0.000	0.000
80	C	80	ALA	0	0.059	0.024	26.222	0.010	0.010	0.000	0.000	0.000	0.000
81	C	81	ARG	1	0.926	0.940	28.458	0.062	0.062	0.000	0.000	0.000	0.000
82	C	82	LYS	1	0.962	0.990	28.494	0.144	0.144	0.000	0.000	0.000	0.000
83	C	83	PRO	0	0.025	-0.009	33.753	0.005	0.005	0.000	0.000	0.000	0.000
84	C	84	GLY	0	-0.002	0.008	37.120	-0.003	-0.003	0.000	0.000	0.000	0.000
85	C	85	MET	0	-0.014	0.026	31.407	-0.001	-0.001	0.000	0.000	0.000	0.000
86	C	86	ASP	-1	-0.795	-0.887	36.456	-0.053	-0.053	0.000	0.000	0.000	0.000
87	C	87	ARG	1	0.908	0.918	33.493	0.034	0.034	0.000	0.000	0.000	0.000
88	C	88	SER	0	-0.013	-0.017	32.946	-0.001	-0.001	0.000	0.000	0.000	0.000
89	C	89	ASP	-1	-0.771	-0.862	33.338	-0.071	-0.071	0.000	0.000	0.000	0.000
90	C	90	LEU	0	-0.072	-0.047	28.772	-0.007	-0.007	0.000	0.000	0.000	0.000
91	C	91	PHE	0	-0.011	0.000	27.533	-0.010	-0.010	0.000	0.000	0.000	0.000
92	C	92	ASN	0	0.039	0.010	28.433	-0.006	-0.006	0.000	0.000	0.000	0.000
93	C	93	VAL	0	0.003	0.015	27.590	-0.009	-0.009	0.000	0.000	0.000	0.000
94	C	94	ASN	0	0.017	-0.001	24.488	-0.027	-0.027	0.000	0.000	0.000	0.000
95	C	95	ALA	0	0.031	0.025	23.972	-0.013	-0.013	0.000	0.000	0.000	0.000
96	C	96	GLY	0	0.003	-0.009	24.739	-0.007	-0.007	0.000	0.000	0.000	0.000
97	C	97	ILE	0	-0.027	-0.009	21.148	-0.016	-0.016	0.000	0.000	0.000	0.000
98	C	98	VAL	0	0.022	0.014	19.271	-0.027	-0.027	0.000	0.000	0.000	0.000
99	C	99	LYS	1	0.894	0.944	20.126	0.105	0.105	0.000	0.000	0.000	0.000
100	C	100	ASN	0	-0.017	0.003	21.558	-0.026	-0.026	0.000	0.000	0.000	0.000
101	C	101	LEU	0	0.016	-0.009	16.974	-0.021	-0.021	0.000	0.000	0.000	0.000
102	C	102	VAL	0	0.015	0.004	16.386	-0.043	-0.043	0.000	0.000	0.000	0.000
103	C	103	GLN	0	0.036	0.039	17.428	0.017	0.017	0.000	0.000	0.000	0.000
104	C	104	GLN	0	-0.018	-0.013	17.237	-0.037	-0.037	0.000	0.000	0.000	0.000
105	C	105	VAL	0	0.032	0.013	12.261	-0.036	-0.036	0.000	0.000	0.000	0.000
106	C	106	ALA	0	-0.024	-0.019	14.243	-0.020	-0.020	0.000	0.000	0.000	0.000
107	C	107	LYS	1	0.914	0.966	16.563	0.275	0.275	0.000	0.000	0.000	0.000
108	C	108	THR	0	-0.005	0.007	12.870	0.040	0.040	0.000	0.000	0.000	0.000
109	C	109	CYS	0	-0.061	-0.011	9.390	-0.066	-0.066	0.000	0.000	0.000	0.000
110	C	110	PRO	0	0.041	0.029	11.044	-0.008	-0.008	0.000	0.000	0.000	0.000
111	C	111	LYS	1	0.901	0.947	9.268	0.252	0.252	0.000	0.000	0.000	0.000
112	C	112	ALA	0	0.069	0.052	7.015	0.062	0.062	0.000	0.000	0.000	0.000
113	C	113	CYS	0	-0.036	0.001	7.073	0.321	0.321	0.000	0.000	0.000	0.000
114	C	114	ILE	0	0.013	-0.003	8.382	-0.249	-0.249	0.000	0.000	0.000	0.000
115	C	115	GLY	0	0.012	0.001	10.879	0.130	0.130	0.000	0.000	0.000	0.000
116	C	116	ILE	0	-0.058	-0.038	12.090	-0.108	-0.108	0.000	0.000	0.000	0.000
117	C	117	ILE	0	0.029	-0.003	12.951	0.041	0.041	0.000	0.000	0.000	0.000
118	C	118	THR	0	-0.021	-0.014	16.921	0.010	0.010	0.000	0.000	0.000	0.000
119	C	119	ASN	0	0.012	0.021	19.927	0.032	0.032	0.000	0.000	0.000	0.000
120	C	120	PRO	0	-0.007	-0.003	23.093	-0.014	-0.014	0.000	0.000	0.000	0.000
121	C	121	VAL	0	0.088	0.031	19.446	-0.002	-0.002	0.000	0.000	0.000	0.000
122	C	122	ASN	0	-0.007	0.000	21.981	0.012	0.012	0.000	0.000	0.000	0.000
123	C	123	THR	0	0.000	-0.005	24.490	0.004	0.004	0.000	0.000	0.000	0.000
124	C	124	THR	0	-0.042	-0.043	21.110	0.002	0.002	0.000	0.000	0.000	0.000
125	C	125	VAL	0	0.033	0.027	17.973	-0.015	-0.015	0.000	0.000	0.000	0.000
126	C	126	ALA	0	0.019	0.023	20.380	0.000	0.000	0.000	0.000	0.000	0.000
127	C	127	ILE	0	-0.018	0.011	22.314	-0.007	-0.007	0.000	0.000	0.000	0.000
128	C	128	ALA	0	-0.004	-0.003	17.737	-0.011	-0.011	0.000	0.000	0.000	0.000
129	C	129	ALA	0	0.011	-0.007	19.739	-0.010	-0.010	0.000	0.000	0.000	0.000
130	C	130	GLU	-1	-0.827	-0.901	20.723	-0.031	-0.031	0.000	0.000	0.000	0.000
131	C	131	VAL	0	-0.046	-0.036	20.003	-0.006	-0.006	0.000	0.000	0.000	0.000
132	C	132	LEU	0	-0.019	-0.018	15.989	-0.007	-0.007	0.000	0.000	0.000	0.000
133	C	133	LYS	1	0.894	0.960	19.687	-0.011	-0.011	0.000	0.000	0.000	0.000
134	C	134	LYS	1	0.868	0.937	22.344	0.069	0.069	0.000	0.000	0.000	0.000
135	C	135	ALA	0	-0.071	-0.017	20.188	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	136	GLY	0	-0.003	-0.004	21.311	-0.008	-0.008	0.000	0.000	0.000	0.000
137	C	137	VAL	0	-0.036	-0.021	16.038	0.004	0.004	0.000	0.000	0.000	0.000
138	C	138	TYR	0	-0.080	-0.065	16.085	0.006	0.006	0.000	0.000	0.000	0.000
139	C	139	ASP	-1	-0.812	-0.903	13.352	0.185	0.185	0.000	0.000	0.000	0.000
140	C	140	LYS	1	0.944	0.969	15.141	-0.119	-0.119	0.000	0.000	0.000	0.000
141	C	141	ASN	0	0.006	0.023	13.506	0.013	0.013	0.000	0.000	0.000	0.000
142	C	142	LYS	1	0.920	0.974	8.901	0.069	0.069	0.000	0.000	0.000	0.000
143	C	143	LEU	0	-0.034	0.002	12.070	-0.057	-0.057	0.000	0.000	0.000	0.000
144	C	144	PHE	0	-0.002	0.001	10.712	0.055	0.055	0.000	0.000	0.000	0.000
145	C	145	GLY	0	0.004	-0.020	14.755	-0.065	-0.065	0.000	0.000	0.000	0.000
146	C	146	VAL	0	-0.029	-0.027	13.158	0.041	0.041	0.000	0.000	0.000	0.000
147	C	147	THR	0	0.059	0.030	15.925	-0.023	-0.023	0.000	0.000	0.000	0.000
148	C	148	THR	0	0.051	0.024	15.591	-0.015	-0.015	0.000	0.000	0.000	0.000
149	C	149	LEU	0	-0.033	-0.033	17.957	-0.006	-0.006	0.000	0.000	0.000	0.000
150	C	150	ASP	-1	-0.790	-0.888	20.535	0.044	0.044	0.000	0.000	0.000	0.000
151	C	151	ILE	0	0.010	0.035	19.833	-0.006	-0.006	0.000	0.000	0.000	0.000
152	C	152	ILE	0	0.000	-0.010	19.017	-0.008	-0.008	0.000	0.000	0.000	0.000
153	C	153	ARG	1	0.910	0.961	22.043	-0.016	-0.016	0.000	0.000	0.000	0.000
154	C	154	SER	0	0.040	0.010	25.181	-0.008	-0.008	0.000	0.000	0.000	0.000
155	C	155	ASN	0	0.002	0.000	22.161	-0.008	-0.008	0.000	0.000	0.000	0.000
156	C	156	THR	0	-0.006	-0.003	25.348	-0.007	-0.007	0.000	0.000	0.000	0.000
157	C	157	PHE	0	-0.052	-0.037	27.657	-0.005	-0.005	0.000	0.000	0.000	0.000
158	C	158	VAL	0	0.033	0.026	29.628	-0.004	-0.004	0.000	0.000	0.000	0.000
159	C	159	ALA	0	-0.032	-0.010	29.088	-0.002	-0.002	0.000	0.000	0.000	0.000
160	C	160	GLU	-1	-0.925	-0.962	31.121	0.025	0.025	0.000	0.000	0.000	0.000
161	C	161	LEU	0	-0.058	-0.015	33.570	-0.002	-0.002	0.000	0.000	0.000	0.000
162	C	162	LYS	1	0.862	0.929	34.287	-0.057	-0.057	0.000	0.000	0.000	0.000
163	C	163	GLY	0	-0.011	0.020	35.447	0.002	0.002	0.000	0.000	0.000	0.000
164	C	164	LYS	1	0.870	0.934	31.302	-0.072	-0.072	0.000	0.000	0.000	0.000
165	C	165	GLN	0	0.038	0.002	28.904	0.000	0.000	0.000	0.000	0.000	0.000
166	C	166	PRO	0	0.048	0.008	26.528	0.009	0.009	0.000	0.000	0.000	0.000
167	C	167	GLY	0	-0.054	-0.033	23.655	0.006	0.006	0.000	0.000	0.000	0.000
168	C	168	GLU	-1	-0.924	-0.950	23.501	0.168	0.168	0.000	0.000	0.000	0.000
169	C	169	VAL	0	-0.091	-0.030	26.013	0.005	0.005	0.000	0.000	0.000	0.000
170	C	170	GLU	-1	-0.759	-0.857	20.241	0.235	0.235	0.000	0.000	0.000	0.000
171	C	171	VAL	0	-0.065	-0.031	24.259	-0.006	-0.006	0.000	0.000	0.000	0.000
172	C	172	PRO	0	0.021	0.020	23.398	0.010	0.010	0.000	0.000	0.000	0.000
173	C	173	VAL	0	-0.013	-0.006	23.189	-0.021	-0.021	0.000	0.000	0.000	0.000
174	C	174	ILE	0	-0.027	-0.014	23.068	0.019	0.019	0.000	0.000	0.000	0.000
175	C	175	GLY	0	0.008	0.003	25.134	-0.015	-0.015	0.000	0.000	0.000	0.000
176	C	176	GLY	0	0.010	-0.014	24.503	0.006	0.006	0.000	0.000	0.000	0.000
177	C	177	HIS	0	-0.102	-0.071	21.493	-0.007	-0.007	0.000	0.000	0.000	0.000
178	C	178	SER	0	-0.033	-0.027	24.463	-0.016	-0.016	0.000	0.000	0.000	0.000
179	C	179	GLY	0	0.053	0.045	27.892	0.004	0.004	0.000	0.000	0.000	0.000
180	C	180	VAL	0	0.043	0.010	30.736	0.005	0.005	0.000	0.000	0.000	0.000
181	C	181	THR	0	-0.005	-0.038	28.266	0.006	0.006	0.000	0.000	0.000	0.000
182	C	182	ILE	0	-0.042	0.025	26.038	0.009	0.009	0.000	0.000	0.000	0.000
183	C	183	LEU	0	0.021	0.002	27.523	-0.006	-0.006	0.000	0.000	0.000	0.000
184	C	184	PRO	0	0.004	0.008	27.501	0.013	0.013	0.000	0.000	0.000	0.000
185	C	185	LEU	0	-0.001	-0.017	27.326	-0.008	-0.008	0.000	0.000	0.000	0.000
186	C	186	LEU	0	0.022	0.006	29.664	0.007	0.007	0.000	0.000	0.000	0.000
187	C	187	SER	0	-0.099	-0.080	31.668	0.003	0.003	0.000	0.000	0.000	0.000
188	C	188	GLN	0	-0.061	-0.054	28.099	0.014	0.014	0.000	0.000	0.000	0.000
189	C	189	VAL	0	-0.020	0.008	28.555	0.011	0.011	0.000	0.000	0.000	0.000
190	C	190	PRO	0	0.018	0.014	28.582	-0.010	-0.010	0.000	0.000	0.000	0.000
191	C	191	GLY	0	-0.012	-0.015	31.648	-0.002	-0.002	0.000	0.000	0.000	0.000
192	C	192	VAL	0	-0.059	-0.025	32.780	-0.009	-0.009	0.000	0.000	0.000	0.000
193	C	193	SER	0	-0.003	0.007	35.500	0.002	0.002	0.000	0.000	0.000	0.000
194	C	194	PHE	0	-0.010	-0.021	32.846	-0.004	-0.004	0.000	0.000	0.000	0.000
195	C	195	THR	0	-0.009	-0.003	38.586	0.000	0.000	0.000	0.000	0.000	0.000
196	C	196	GLU	-1	-0.816	-0.924	40.155	0.047	0.047	0.000	0.000	0.000	0.000
197	C	197	GLN	0	-0.052	-0.026	40.747	0.000	0.000	0.000	0.000	0.000	0.000
198	C	198	GLU	-1	-0.811	-0.907	38.122	0.047	0.047	0.000	0.000	0.000	0.000
199	C	199	VAL	0	0.023	0.011	35.688	0.001	0.001	0.000	0.000	0.000	0.000
200	C	200	ALA	0	-0.013	0.016	36.117	0.000	0.000	0.000	0.000	0.000	0.000
201	C	201	ASP	-1	-0.862	-0.937	37.441	0.025	0.025	0.000	0.000	0.000	0.000
202	C	202	LEU	0	-0.048	-0.030	32.532	-0.003	-0.003	0.000	0.000	0.000	0.000
203	C	203	THR	0	0.002	-0.013	32.496	0.002	0.002	0.000	0.000	0.000	0.000
204	C	204	LYS	1	0.969	0.998	32.769	-0.014	-0.014	0.000	0.000	0.000	0.000
205	C	205	ARG	1	0.842	0.908	31.949	-0.020	-0.020	0.000	0.000	0.000	0.000
206	C	206	ILE	0	-0.009	-0.017	27.464	-0.006	-0.006	0.000	0.000	0.000	0.000
207	C	207	GLN	0	-0.062	-0.035	28.988	-0.010	-0.010	0.000	0.000	0.000	0.000
208	C	208	ASN	0	-0.107	-0.060	30.853	-0.011	-0.011	0.000	0.000	0.000	0.000
209	C	209	ALA	0	0.079	0.054	28.100	-0.007	-0.007	0.000	0.000	0.000	0.000
210	C	210	GLY	0	-0.057	-0.041	27.794	-0.007	-0.007	0.000	0.000	0.000	0.000
211	C	211	THR	0	0.005	-0.010	28.510	-0.010	-0.010	0.000	0.000	0.000	0.000
212	C	212	GLU	-1	-0.779	-0.857	31.454	-0.002	-0.002	0.000	0.000	0.000	0.000
213	C	213	VAL	0	-0.050	-0.020	27.417	-0.005	-0.005	0.000	0.000	0.000	0.000
214	C	214	VAL	0	-0.043	-0.031	29.953	-0.007	-0.007	0.000	0.000	0.000	0.000
215	C	215	GLU	-1	-0.975	-0.993	31.967	-0.024	-0.024	0.000	0.000	0.000	0.000
216	C	216	ALA	0	0.003	0.007	32.915	-0.001	-0.001	0.000	0.000	0.000	0.000
217	C	217	LYS	1	0.823	0.912	26.605	0.086	0.086	0.000	0.000	0.000	0.000
218	C	218	ALA	0	0.010	0.024	33.334	-0.005	-0.005	0.000	0.000	0.000	0.000
219	C	219	GLY	0	-0.013	-0.004	35.255	-0.002	-0.002	0.000	0.000	0.000	0.000
220	C	220	GLY	0	0.020	0.016	32.750	-0.005	-0.005	0.000	0.000	0.000	0.000
221	C	221	GLY	0	-0.062	-0.034	29.109	-0.010	-0.010	0.000	0.000	0.000	0.000
222	C	222	SER	0	0.060	0.025	26.136	0.006	0.006	0.000	0.000	0.000	0.000
223	C	223	ALA	0	0.008	0.004	24.286	-0.008	-0.008	0.000	0.000	0.000	0.000
224	C	224	THR	0	0.022	0.008	21.953	-0.001	-0.001	0.000	0.000	0.000	0.000
225	C	225	LEU	0	0.038	0.013	20.386	-0.010	-0.010	0.000	0.000	0.000	0.000
226	C	226	SER	0	0.039	0.021	19.883	-0.005	-0.005	0.000	0.000	0.000	0.000
227	C	227	MET	0	0.063	0.041	16.824	0.019	0.019	0.000	0.000	0.000	0.000
228	C	228	GLY	0	0.030	0.009	16.258	0.002	0.002	0.000	0.000	0.000	0.000
229	C	229	GLN	0	0.020	0.004	15.087	-0.035	-0.035	0.000	0.000	0.000	0.000
230	C	230	ALA	0	-0.012	-0.012	15.395	0.036	0.036	0.000	0.000	0.000	0.000
231	C	231	ALA	0	0.011	-0.004	12.973	0.054	0.054	0.000	0.000	0.000	0.000
232	C	232	ALA	0	0.011	0.006	10.948	0.023	0.023	0.000	0.000	0.000	0.000
233	C	233	ARG	1	0.761	0.861	10.610	-0.206	-0.206	0.000	0.000	0.000	0.000
234	C	234	PHE	0	0.022	0.021	10.740	0.131	0.131	0.000	0.000	0.000	0.000
235	C	235	GLY	0	0.014	-0.006	7.773	0.218	0.218	0.000	0.000	0.000	0.000
236	C	236	LEU	0	-0.014	-0.016	6.287	0.372	0.372	0.000	0.000	0.000	0.000
237	C	237	SER	0	-0.064	-0.052	7.603	0.490	0.490	0.000	0.000	0.000	0.000
238	C	238	LEU	0	0.016	0.008	5.977	0.278	0.278	0.000	0.000	0.000	0.000
239	C	239	VAL	0	0.000	-0.010	2.135	-0.926	0.019	2.750	-0.749	-2.946	0.000
240	C	240	ARG	1	0.889	0.934	4.284	0.626	1.321	0.042	-0.202	-0.535	-0.002
241	C	241	ALA	0	0.014	0.015	7.062	-0.081	-0.081	0.000	0.000	0.000	0.000
242	C	242	LEU	0	-0.004	0.004	2.791	-1.147	-1.272	3.308	-0.738	-2.446	0.000
243	C	243	GLN	0	-0.055	-0.028	2.561	-4.492	-2.299	0.793	-0.905	-2.081	-0.001
244	C	244	GLY	0	-0.050	-0.024	4.884	-0.837	-0.815	-0.001	-0.013	-0.008	0.000
245	C	245	GLU	-1	-0.857	-0.895	8.113	0.627	0.627	0.000	0.000	0.000	0.000
246	C	246	GLN	0	-0.035	-0.028	10.659	-0.032	-0.032	0.000	0.000	0.000	0.000
247	C	247	GLY	0	0.016	0.003	13.651	-0.021	-0.021	0.000	0.000	0.000	0.000
248	C	248	VAL	0	-0.021	-0.001	10.587	-0.094	-0.094	0.000	0.000	0.000	0.000
249	C	249	VAL	0	-0.039	-0.029	13.627	0.005	0.005	0.000	0.000	0.000	0.000
250	C	250	GLU	-1	-0.790	-0.864	12.873	0.412	0.412	0.000	0.000	0.000	0.000
251	C	251	CYS	0	-0.054	-0.006	15.992	-0.002	-0.002	0.000	0.000	0.000	0.000
252	C	252	ALA	0	-0.015	0.005	15.375	0.008	0.008	0.000	0.000	0.000	0.000
253	C	253	TYR	0	-0.009	-0.001	17.473	-0.001	-0.001	0.000	0.000	0.000	0.000
254	C	254	VAL	0	0.040	0.017	16.503	-0.006	-0.006	0.000	0.000	0.000	0.000
255	C	255	GLU	-1	-0.843	-0.898	19.267	0.040	0.040	0.000	0.000	0.000	0.000
256	C	256	GLY	0	-0.006	-0.016	20.778	0.027	0.027	0.000	0.000	0.000	0.000
257	C	257	ASP	-1	-0.901	-0.960	22.821	0.116	0.116	0.000	0.000	0.000	0.000
258	C	258	GLY	0	-0.027	-0.007	25.887	-0.011	-0.011	0.000	0.000	0.000	0.000
259	C	259	GLN	0	-0.041	-0.010	28.247	-0.017	-0.017	0.000	0.000	0.000	0.000
260	C	260	TYR	0	-0.002	0.011	28.795	-0.005	-0.005	0.000	0.000	0.000	0.000
261	C	261	ALA	0	0.034	-0.008	28.115	-0.011	-0.011	0.000	0.000	0.000	0.000
262	C	262	ARG	1	0.771	0.848	26.580	-0.015	-0.015	0.000	0.000	0.000	0.000
263	C	263	PHE	0	-0.005	0.006	20.984	0.009	0.009	0.000	0.000	0.000	0.000
264	C	264	PHE	0	0.042	-0.001	22.880	-0.014	-0.014	0.000	0.000	0.000	0.000
265	C	265	SER	0	0.003	-0.001	20.918	0.024	0.024	0.000	0.000	0.000	0.000
266	C	266	GLN	0	-0.023	-0.014	20.791	-0.031	-0.031	0.000	0.000	0.000	0.000
267	C	267	PRO	0	0.034	0.007	19.779	0.027	0.027	0.000	0.000	0.000	0.000
268	C	268	LEU	0	-0.015	-0.010	15.670	-0.016	-0.016	0.000	0.000	0.000	0.000
269	C	269	LEU	0	0.012	0.016	14.723	0.036	0.036	0.000	0.000	0.000	0.000
270	C	270	LEU	0	0.012	0.004	10.198	-0.009	-0.009	0.000	0.000	0.000	0.000
271	C	271	GLY	0	0.073	0.041	9.839	-0.045	-0.045	0.000	0.000	0.000	0.000
272	C	272	LYS	1	0.948	0.968	6.370	-0.434	-0.434	0.000	0.000	0.000	0.000
273	C	273	ASN	0	-0.047	-0.023	6.478	-0.188	-0.188	0.000	0.000	0.000	0.000
274	C	274	GLY	0	0.048	0.031	8.491	-0.172	-0.172	0.000	0.000	0.000	0.000
275	C	275	VAL	0	-0.080	-0.045	9.901	0.073	0.073	0.000	0.000	0.000	0.000
276	C	276	GLU	-1	-0.969	-0.979	12.706	0.562	0.562	0.000	0.000	0.000	0.000
277	C	277	GLU	-1	-0.959	-0.989	14.231	0.241	0.241	0.000	0.000	0.000	0.000
278	C	278	ARG	1	0.805	0.891	17.424	-0.223	-0.223	0.000	0.000	0.000	0.000
279	C	279	LYS	1	0.985	1.002	19.345	-0.353	-0.353	0.000	0.000	0.000	0.000
280	C	280	SER	0	0.015	0.014	22.227	-0.019	-0.019	0.000	0.000	0.000	0.000
281	C	281	ILE	0	0.022	0.000	25.342	0.014	0.014	0.000	0.000	0.000	0.000
282	C	282	GLY	0	0.011	0.027	26.877	-0.002	-0.002	0.000	0.000	0.000	0.000
283	C	283	THR	0	-0.012	-0.023	29.430	-0.006	-0.006	0.000	0.000	0.000	0.000
284	C	284	LEU	0	0.027	0.032	30.314	0.003	0.003	0.000	0.000	0.000	0.000
285	C	285	SER	0	-0.002	0.000	34.109	-0.007	-0.007	0.000	0.000	0.000	0.000
286	C	286	ALA	0	0.038	-0.004	37.042	0.000	0.000	0.000	0.000	0.000	0.000
287	C	287	PHE	0	0.035	0.029	35.026	-0.002	-0.002	0.000	0.000	0.000	0.000
288	C	288	GLU	-1	-0.752	-0.857	32.766	0.091	0.091	0.000	0.000	0.000	0.000
289	C	289	GLN	0	-0.042	-0.017	34.465	0.006	0.006	0.000	0.000	0.000	0.000
290	C	290	ASN	0	-0.033	-0.023	36.204	-0.004	-0.004	0.000	0.000	0.000	0.000
291	C	291	ALA	0	0.040	0.030	34.199	-0.003	-0.003	0.000	0.000	0.000	0.000
292	C	292	LEU	0	-0.029	-0.023	30.748	-0.003	-0.003	0.000	0.000	0.000	0.000
293	C	293	GLU	-1	-0.877	-0.951	33.561	0.048	0.048	0.000	0.000	0.000	0.000
294	C	294	GLY	0	-0.033	-0.013	36.627	-0.004	-0.004	0.000	0.000	0.000	0.000
295	C	295	MET	0	-0.079	0.007	28.971	-0.007	-0.007	0.000	0.000	0.000	0.000
296	C	296	LEU	0	0.014	-0.009	31.287	-0.003	-0.003	0.000	0.000	0.000	0.000
297	C	297	ASP	-1	-0.920	-0.959	33.206	0.022	0.022	0.000	0.000	0.000	0.000
298	C	298	THR	0	-0.055	-0.030	32.151	-0.005	-0.005	0.000	0.000	0.000	0.000
299	C	299	LEU	0	0.035	0.018	26.506	-0.005	-0.005	0.000	0.000	0.000	0.000
300	C	300	LYS	1	0.961	0.979	29.663	-0.043	-0.043	0.000	0.000	0.000	0.000
301	C	301	LYS	1	0.919	0.961	31.622	-0.011	-0.011	0.000	0.000	0.000	0.000
302	C	302	ASP	-1	-0.842	-0.908	28.143	-0.003	-0.003	0.000	0.000	0.000	0.000
303	C	303	ILE	0	-0.020	0.000	26.127	-0.008	-0.008	0.000	0.000	0.000	0.000
304	C	304	ALA	0	-0.005	0.005	28.195	-0.007	-0.007	0.000	0.000	0.000	0.000
305	C	305	LEU	0	0.041	0.026	30.055	-0.006	-0.006	0.000	0.000	0.000	0.000
306	C	306	GLY	0	-0.025	-0.020	26.664	-0.010	-0.010	0.000	0.000	0.000	0.000
307	C	307	GLU	-1	-0.753	-0.869	26.987	-0.004	-0.004	0.000	0.000	0.000	0.000
308	C	308	GLU	-1	-0.936	-0.972	28.482	-0.028	-0.028	0.000	0.000	0.000	0.000
309	C	309	PHE	0	-0.040	-0.023	26.795	-0.009	-0.009	0.000	0.000	0.000	0.000
310	C	310	VAL	0	-0.106	-0.070	24.808	-0.012	-0.012	0.000	0.000	0.000	0.000
311	C	311	ASN	0	-0.087	-0.074	28.060	-0.013	-0.013	0.000	0.000	0.000	0.000
312	C	312	LYS	0	-0.007	0.065	29.642	0.025	0.025	0.000	0.000	0.000	0.000
313	A	314	HOH	0	-0.048	-0.039	8.443	-0.123	-0.123	0.000	0.000	0.000	0.000
314	A	346	HOH	0	-0.044	-0.047	11.561	-0.056	-0.056	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:MET)