FMO DATABASE

FMODB ID: M93MZ

Calculation Name: 2NN6-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NN6

Chain ID: C

ChEMBL ID:

UniProt ID: Q9Y3B2

Base Structure: X-ray

Registration Date: 2023-09-26

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	269
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3397429.107052
FMO2-HF: Nuclear repulsion	3292935.970006
FMO2-HF: Total energy	-104493.137046
FMO2-MP2: Total energy	-104791.909108

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:7:THR)

Summations of interaction energy for fragment #1(C:7:THR)

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.
-2.804	-0.238	4.529	-2.481	-4.614	-0.012

Interaction energy analysis for fragmet #1(C:7:THR)

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 : -0.027

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	9	GLU	-1	-0.902	-0.950	2.126	-5.735	-3.400	1.017	-1.253	-2.098	-0.005
4	C	10	PRO	0	0.005	0.024	2.295	-0.186	-0.067	3.513	-1.204	-2.429	-0.007
5	C	11	LEU	0	0.027	0.005	4.815	0.609	0.721	-0.001	-0.024	-0.087	0.000
6	C	12	GLU	-1	-0.813	-0.922	7.831	-0.732	-0.732	0.000	0.000	0.000	0.000
7	C	13	TYR	0	-0.068	-0.014	6.763	0.210	0.210	0.000	0.000	0.000	0.000
8	C	14	TYR	0	0.058	0.010	7.543	0.266	0.266	0.000	0.000	0.000	0.000
9	C	15	ARG	1	0.815	0.862	9.305	0.893	0.893	0.000	0.000	0.000	0.000
10	C	16	ARG	1	0.888	0.955	11.741	0.917	0.917	0.000	0.000	0.000	0.000
11	C	17	PHE	0	0.015	-0.002	10.559	0.091	0.091	0.000	0.000	0.000	0.000
12	C	18	LEU	0	0.033	0.034	13.550	0.061	0.061	0.000	0.000	0.000	0.000
13	C	19	LYS	1	0.765	0.869	16.237	0.460	0.460	0.000	0.000	0.000	0.000
14	C	20	GLU	-1	-0.985	-0.982	18.069	-0.274	-0.274	0.000	0.000	0.000	0.000
15	C	21	ASN	0	-0.091	-0.036	19.628	0.025	0.025	0.000	0.000	0.000	0.000
16	C	22	CYS	0	0.040	0.042	17.705	0.001	0.001	0.000	0.000	0.000	0.000
17	C	23	ARG	1	0.789	0.869	14.154	0.047	0.047	0.000	0.000	0.000	0.000
18	C	24	PRO	0	-0.045	-0.016	9.891	0.027	0.027	0.000	0.000	0.000	0.000
19	C	25	ASP	-1	-0.840	-0.916	12.781	0.096	0.096	0.000	0.000	0.000	0.000
20	C	26	GLY	0	-0.038	-0.004	14.523	0.035	0.035	0.000	0.000	0.000	0.000
21	C	27	ARG	1	0.742	0.846	15.974	-0.001	-0.001	0.000	0.000	0.000	0.000
22	C	28	GLU	-1	-0.783	-0.898	18.277	-0.240	-0.240	0.000	0.000	0.000	0.000
23	C	29	LEU	0	-0.024	-0.008	20.823	0.022	0.022	0.000	0.000	0.000	0.000
24	C	30	GLY	0	-0.020	-0.027	22.102	0.011	0.011	0.000	0.000	0.000	0.000
25	C	31	GLU	-1	-0.892	-0.949	21.183	-0.026	-0.026	0.000	0.000	0.000	0.000
26	C	32	PHE	0	-0.029	-0.008	21.550	0.012	0.012	0.000	0.000	0.000	0.000
27	C	33	ARG	1	0.884	0.952	16.234	-0.206	-0.206	0.000	0.000	0.000	0.000
28	C	34	THR	0	-0.036	-0.043	22.088	0.005	0.005	0.000	0.000	0.000	0.000
29	C	35	THR	0	0.076	0.055	23.856	0.020	0.020	0.000	0.000	0.000	0.000
30	C	36	THR	0	-0.112	-0.057	26.230	-0.003	-0.003	0.000	0.000	0.000	0.000
31	C	37	VAL	0	0.072	0.031	28.393	0.010	0.010	0.000	0.000	0.000	0.000
32	C	38	ASN	0	-0.060	-0.031	30.851	0.003	0.003	0.000	0.000	0.000	0.000
33	C	39	ILE	0	0.020	0.017	33.516	0.007	0.007	0.000	0.000	0.000	0.000
34	C	40	GLY	0	0.021	0.009	36.418	-0.004	-0.004	0.000	0.000	0.000	0.000
35	C	41	SER	0	-0.074	-0.051	34.292	-0.001	-0.001	0.000	0.000	0.000	0.000
36	C	42	ILE	0	-0.025	-0.003	33.231	0.005	0.005	0.000	0.000	0.000	0.000
37	C	43	SER	0	0.036	0.013	37.234	-0.003	-0.003	0.000	0.000	0.000	0.000
38	C	44	THR	0	0.001	-0.001	39.196	-0.004	-0.004	0.000	0.000	0.000	0.000
39	C	45	ALA	0	-0.007	-0.001	38.088	0.000	0.000	0.000	0.000	0.000	0.000
40	C	46	ASP	-1	-0.782	-0.892	40.225	0.082	0.082	0.000	0.000	0.000	0.000
41	C	47	GLY	0	0.011	0.004	40.144	-0.006	-0.006	0.000	0.000	0.000	0.000
42	C	48	SER	0	-0.005	-0.008	35.336	0.007	0.007	0.000	0.000	0.000	0.000
43	C	49	ALA	0	-0.025	-0.010	33.102	-0.008	-0.008	0.000	0.000	0.000	0.000
44	C	50	LEU	0	0.003	0.013	27.533	0.009	0.009	0.000	0.000	0.000	0.000
45	C	51	VAL	0	0.003	0.006	26.427	-0.014	-0.014	0.000	0.000	0.000	0.000
46	C	52	LYS	1	0.901	0.950	22.864	-0.169	-0.169	0.000	0.000	0.000	0.000
47	C	53	LEU	0	0.051	0.041	21.829	-0.024	-0.024	0.000	0.000	0.000	0.000
48	C	54	GLY	0	-0.003	0.006	19.161	0.023	0.023	0.000	0.000	0.000	0.000
49	C	55	ASN	0	-0.064	-0.040	15.390	0.003	0.003	0.000	0.000	0.000	0.000
50	C	56	THR	0	-0.009	0.026	17.494	0.049	0.049	0.000	0.000	0.000	0.000
51	C	57	THR	0	-0.053	-0.082	19.909	-0.052	-0.052	0.000	0.000	0.000	0.000
52	C	58	VAL	0	0.041	0.017	23.351	0.017	0.017	0.000	0.000	0.000	0.000
53	C	59	ILE	0	-0.012	0.004	25.901	-0.021	-0.021	0.000	0.000	0.000	0.000
54	C	60	CYS	0	-0.007	0.022	29.443	0.005	0.005	0.000	0.000	0.000	0.000
55	C	61	GLY	0	-0.024	-0.021	32.002	-0.008	-0.008	0.000	0.000	0.000	0.000
56	C	62	VAL	0	-0.008	-0.011	34.986	0.001	0.001	0.000	0.000	0.000	0.000
57	C	63	LYS	1	0.756	0.874	38.145	-0.098	-0.098	0.000	0.000	0.000	0.000
58	C	64	ALA	0	-0.002	-0.001	41.068	0.000	0.000	0.000	0.000	0.000	0.000
59	C	65	GLU	-1	-0.888	-0.941	44.259	0.084	0.084	0.000	0.000	0.000	0.000
60	C	66	PHE	0	-0.037	-0.019	46.427	-0.003	-0.003	0.000	0.000	0.000	0.000
61	C	67	ALA	0	0.010	0.014	48.127	0.001	0.001	0.000	0.000	0.000	0.000
62	C	68	ALA	0	-0.036	-0.037	50.224	-0.003	-0.003	0.000	0.000	0.000	0.000
63	C	69	PRO	0	-0.007	0.018	50.456	0.003	0.003	0.000	0.000	0.000	0.000
64	C	70	SER	0	-0.006	-0.003	49.455	0.000	0.000	0.000	0.000	0.000	0.000
65	C	71	THR	0	-0.021	-0.022	51.330	-0.002	-0.002	0.000	0.000	0.000	0.000
66	C	72	ASP	-1	-0.957	-0.975	50.593	0.046	0.046	0.000	0.000	0.000	0.000
67	C	73	ALA	0	0.008	0.001	50.413	-0.003	-0.003	0.000	0.000	0.000	0.000
68	C	74	PRO	0	0.017	0.020	52.193	0.002	0.002	0.000	0.000	0.000	0.000
69	C	75	ASP	-1	-0.864	-0.944	54.239	0.039	0.039	0.000	0.000	0.000	0.000
70	C	76	LYS	1	0.759	0.866	48.862	-0.041	-0.041	0.000	0.000	0.000	0.000
71	C	77	GLY	0	0.031	-0.002	47.439	0.002	0.002	0.000	0.000	0.000	0.000
72	C	78	TYR	0	-0.013	-0.001	43.820	0.002	0.002	0.000	0.000	0.000	0.000
73	C	79	VAL	0	-0.017	-0.013	38.953	0.000	0.000	0.000	0.000	0.000	0.000
74	C	80	VAL	0	-0.017	-0.007	37.473	-0.002	-0.002	0.000	0.000	0.000	0.000
75	C	81	PRO	0	0.017	0.020	33.051	0.003	0.003	0.000	0.000	0.000	0.000
76	C	82	ASN	0	-0.043	-0.020	30.923	0.008	0.008	0.000	0.000	0.000	0.000
77	C	83	VAL	0	0.000	-0.002	25.476	-0.002	-0.002	0.000	0.000	0.000	0.000
78	C	84	ASP	-1	-0.850	-0.921	26.811	0.271	0.271	0.000	0.000	0.000	0.000
79	C	85	LEU	0	-0.049	-0.043	20.407	0.004	0.004	0.000	0.000	0.000	0.000
80	C	86	PRO	0	0.048	0.038	22.745	0.022	0.022	0.000	0.000	0.000	0.000
81	C	87	PRO	0	-0.031	-0.036	20.085	0.026	0.026	0.000	0.000	0.000	0.000
82	C	88	LEU	0	-0.063	-0.019	19.526	0.050	0.050	0.000	0.000	0.000	0.000
83	C	89	CYS	0	-0.010	0.014	18.547	0.032	0.032	0.000	0.000	0.000	0.000
84	C	90	SER	0	0.030	-0.009	14.156	0.054	0.054	0.000	0.000	0.000	0.000
85	C	91	SER	0	0.015	0.009	14.887	-0.006	-0.006	0.000	0.000	0.000	0.000
86	C	92	ARG	1	0.786	0.882	8.430	-1.521	-1.521	0.000	0.000	0.000	0.000
87	C	93	PHE	0	0.043	0.010	14.202	-0.059	-0.059	0.000	0.000	0.000	0.000
88	C	94	ARG	0	0.040	0.034	17.824	-0.020	-0.020	0.000	0.000	0.000	0.000
89	C	95	SER	0	0.001	-0.017	21.216	0.006	0.006	0.000	0.000	0.000	0.000
90	C	96	GLY	0	-0.005	-0.011	24.073	-0.019	-0.019	0.000	0.000	0.000	0.000
91	C	97	PRO	0	-0.025	0.005	27.164	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	98	PRO	0	0.040	0.012	26.232	0.020	0.020	0.000	0.000	0.000	0.000
93	C	99	GLY	0	0.043	0.028	22.602	-0.006	-0.006	0.000	0.000	0.000	0.000
94	C	100	GLU	-1	-0.962	-0.997	21.370	0.178	0.178	0.000	0.000	0.000	0.000
95	C	101	GLU	-1	-0.864	-0.938	18.882	0.254	0.254	0.000	0.000	0.000	0.000
96	C	102	ALA	0	0.033	0.024	22.254	-0.020	-0.020	0.000	0.000	0.000	0.000
97	C	103	GLN	0	-0.018	0.008	24.409	-0.030	-0.030	0.000	0.000	0.000	0.000
98	C	104	VAL	0	-0.006	-0.003	24.478	-0.021	-0.021	0.000	0.000	0.000	0.000
99	C	105	ALA	0	0.023	0.003	24.210	-0.021	-0.021	0.000	0.000	0.000	0.000
100	C	106	SER	0	-0.001	-0.011	26.283	-0.016	-0.016	0.000	0.000	0.000	0.000
101	C	107	GLN	0	-0.019	-0.011	29.511	-0.021	-0.021	0.000	0.000	0.000	0.000
102	C	108	PHE	0	-0.013	0.002	27.137	-0.013	-0.013	0.000	0.000	0.000	0.000
103	C	109	ILE	0	0.019	0.007	27.950	-0.012	-0.012	0.000	0.000	0.000	0.000
104	C	110	ALA	0	0.023	0.020	31.435	-0.009	-0.009	0.000	0.000	0.000	0.000
105	C	111	ASH	0	-0.012	-0.031	31.732	-0.007	-0.007	0.000	0.000	0.000	0.000
106	C	112	VAL	0	0.016	0.008	31.081	-0.009	-0.009	0.000	0.000	0.000	0.000
107	C	113	ILE	0	0.001	0.015	34.264	-0.007	-0.007	0.000	0.000	0.000	0.000
108	C	114	GLU	-1	-0.837	-0.897	37.132	0.055	0.055	0.000	0.000	0.000	0.000
109	C	115	ASN	0	-0.054	-0.035	35.557	-0.009	-0.009	0.000	0.000	0.000	0.000
110	C	116	SER	0	-0.045	-0.047	37.102	-0.005	-0.005	0.000	0.000	0.000	0.000
111	C	117	GLN	0	-0.054	-0.026	39.075	-0.004	-0.004	0.000	0.000	0.000	0.000
112	C	118	ILE	0	-0.023	0.010	37.667	-0.001	-0.001	0.000	0.000	0.000	0.000
113	C	119	ILE	0	0.015	0.000	41.630	-0.002	-0.002	0.000	0.000	0.000	0.000
114	C	120	GLN	0	0.021	0.008	44.242	0.000	0.000	0.000	0.000	0.000	0.000
115	C	121	LYS	1	0.873	0.918	42.260	-0.060	-0.060	0.000	0.000	0.000	0.000
116	C	122	GLU	-1	-0.786	-0.902	47.811	0.041	0.041	0.000	0.000	0.000	0.000
117	C	123	ASP	-1	-0.958	-0.962	48.839	0.046	0.046	0.000	0.000	0.000	0.000
118	C	124	LEU	0	0.003	0.018	44.714	0.001	0.001	0.000	0.000	0.000	0.000
119	C	125	CYS	0	-0.060	-0.033	49.357	0.002	0.002	0.000	0.000	0.000	0.000
120	C	126	ILE	0	0.029	0.015	50.657	-0.002	-0.002	0.000	0.000	0.000	0.000
121	C	127	SER	0	-0.001	-0.012	54.112	-0.002	-0.002	0.000	0.000	0.000	0.000
122	C	128	PRO	0	0.029	0.017	56.087	0.001	0.001	0.000	0.000	0.000	0.000
123	C	129	GLY	0	-0.001	0.008	56.257	-0.001	-0.001	0.000	0.000	0.000	0.000
124	C	130	LYS	1	0.864	0.927	56.328	-0.050	-0.050	0.000	0.000	0.000	0.000
125	C	131	LEU	0	-0.047	-0.034	53.216	0.002	0.002	0.000	0.000	0.000	0.000
126	C	132	VAL	0	-0.050	0.001	48.768	-0.002	-0.002	0.000	0.000	0.000	0.000
127	C	133	TRP	0	0.078	0.035	47.067	0.004	0.004	0.000	0.000	0.000	0.000
128	C	134	VAL	0	-0.016	-0.018	42.634	-0.001	-0.001	0.000	0.000	0.000	0.000
129	C	135	LEU	0	-0.009	-0.011	40.962	0.001	0.001	0.000	0.000	0.000	0.000
130	C	136	TYR	0	0.052	0.034	38.202	0.000	0.000	0.000	0.000	0.000	0.000
131	C	137	CYS	0	-0.080	-0.046	35.508	-0.003	-0.003	0.000	0.000	0.000	0.000
132	C	138	ASP	-1	-0.838	-0.920	32.986	0.140	0.140	0.000	0.000	0.000	0.000
133	C	139	LEU	0	-0.048	-0.035	28.452	0.000	0.000	0.000	0.000	0.000	0.000
134	C	140	ILE	0	-0.004	0.001	25.899	0.008	0.008	0.000	0.000	0.000	0.000
135	C	141	CYS	0	-0.018	-0.008	20.887	-0.009	-0.009	0.000	0.000	0.000	0.000
136	C	142	LEU	0	-0.048	-0.031	23.185	0.017	0.017	0.000	0.000	0.000	0.000
137	C	143	ASP	-1	-0.831	-0.881	18.772	0.405	0.405	0.000	0.000	0.000	0.000
138	C	144	TYR	0	-0.063	-0.046	15.660	-0.041	-0.041	0.000	0.000	0.000	0.000
139	C	145	ASP	-1	-0.822	-0.932	12.330	0.638	0.638	0.000	0.000	0.000	0.000
140	C	146	GLY	0	0.060	0.038	14.727	-0.067	-0.067	0.000	0.000	0.000	0.000
141	C	147	ASN	0	-0.046	-0.057	15.782	-0.007	-0.007	0.000	0.000	0.000	0.000
142	C	148	ILE	0	0.042	0.023	19.186	-0.013	-0.013	0.000	0.000	0.000	0.000
143	C	149	LEU	0	-0.028	-0.009	20.856	-0.015	-0.015	0.000	0.000	0.000	0.000
144	C	150	ASP	-1	-0.713	-0.844	23.276	0.064	0.064	0.000	0.000	0.000	0.000
145	C	151	ALA	0	0.012	0.004	22.945	-0.009	-0.009	0.000	0.000	0.000	0.000
146	C	152	CYS	0	-0.018	-0.001	24.801	-0.003	-0.003	0.000	0.000	0.000	0.000
147	C	153	THR	0	-0.025	0.006	27.385	-0.012	-0.012	0.000	0.000	0.000	0.000
148	C	154	PHE	0	0.043	0.005	28.794	-0.007	-0.007	0.000	0.000	0.000	0.000
149	C	155	ALA	0	0.030	0.013	28.804	-0.006	-0.006	0.000	0.000	0.000	0.000
150	C	156	LEU	0	0.044	0.002	30.714	-0.005	-0.005	0.000	0.000	0.000	0.000
151	C	157	LEU	0	-0.017	-0.003	33.099	-0.006	-0.006	0.000	0.000	0.000	0.000
152	C	158	ALA	0	0.011	-0.004	33.798	-0.007	-0.007	0.000	0.000	0.000	0.000
153	C	159	ALA	0	-0.023	-0.002	34.557	-0.003	-0.003	0.000	0.000	0.000	0.000
154	C	160	LEU	0	0.038	0.005	36.356	-0.004	-0.004	0.000	0.000	0.000	0.000
155	C	161	LYS	1	0.801	0.906	38.016	-0.064	-0.064	0.000	0.000	0.000	0.000
156	C	162	ASN	0	-0.011	0.001	39.144	0.000	0.000	0.000	0.000	0.000	0.000
157	C	163	VAL	0	0.035	0.035	40.364	0.000	0.000	0.000	0.000	0.000	0.000
158	C	164	GLN	0	-0.085	-0.044	42.749	-0.009	-0.009	0.000	0.000	0.000	0.000
159	C	165	LEU	0	0.020	0.030	45.805	0.002	0.002	0.000	0.000	0.000	0.000
160	C	166	PRO	0	-0.052	-0.027	48.820	-0.003	-0.003	0.000	0.000	0.000	0.000
161	C	167	GLU	-1	-0.882	-0.941	52.566	0.043	0.043	0.000	0.000	0.000	0.000
162	C	168	VAL	0	-0.007	0.005	53.781	0.002	0.002	0.000	0.000	0.000	0.000
163	C	169	THR	0	-0.064	-0.034	56.662	-0.003	-0.003	0.000	0.000	0.000	0.000
164	C	170	ILE	0	-0.005	0.001	58.982	0.002	0.002	0.000	0.000	0.000	0.000
165	C	171	ASN	0	-0.025	-0.021	62.211	-0.001	-0.001	0.000	0.000	0.000	0.000
166	C	172	GLU	-1	-0.948	-0.978	65.642	0.035	0.035	0.000	0.000	0.000	0.000
167	C	173	GLU	-1	-0.942	-0.969	64.580	0.039	0.039	0.000	0.000	0.000	0.000
168	C	174	THR	0	-0.046	-0.002	62.142	0.002	0.002	0.000	0.000	0.000	0.000
169	C	175	ALA	0	-0.014	-0.010	57.585	-0.001	-0.001	0.000	0.000	0.000	0.000
170	C	176	LEU	0	-0.034	-0.017	59.700	0.001	0.001	0.000	0.000	0.000	0.000
171	C	177	ALA	0	0.059	0.015	54.882	-0.001	-0.001	0.000	0.000	0.000	0.000
172	C	178	GLU	-1	-0.830	-0.909	55.841	0.054	0.054	0.000	0.000	0.000	0.000
173	C	179	VAL	0	0.004	-0.001	50.728	0.000	0.000	0.000	0.000	0.000	0.000
174	C	180	ASN	0	-0.103	-0.076	53.000	0.001	0.001	0.000	0.000	0.000	0.000
175	C	181	LEU	0	-0.006	0.021	55.545	-0.003	-0.003	0.000	0.000	0.000	0.000
176	C	182	LYS	1	0.934	0.952	55.283	-0.036	-0.036	0.000	0.000	0.000	0.000
177	C	183	LYS	1	0.940	0.973	48.426	-0.064	-0.064	0.000	0.000	0.000	0.000
178	C	184	LYS	1	0.833	0.904	52.255	-0.042	-0.042	0.000	0.000	0.000	0.000
179	C	185	SER	0	0.085	0.055	49.862	0.001	0.001	0.000	0.000	0.000	0.000
180	C	186	TYR	0	-0.105	-0.058	46.623	-0.001	-0.001	0.000	0.000	0.000	0.000
181	C	187	LEU	0	0.102	0.059	41.538	0.002	0.002	0.000	0.000	0.000	0.000
182	C	188	ASN	0	-0.071	-0.029	44.160	-0.001	-0.001	0.000	0.000	0.000	0.000
183	C	189	ILE	0	0.014	0.012	39.401	0.000	0.000	0.000	0.000	0.000	0.000
184	C	190	ARG	1	0.871	0.925	43.889	-0.032	-0.032	0.000	0.000	0.000	0.000
185	C	191	THR	0	-0.016	0.011	40.569	-0.002	-0.002	0.000	0.000	0.000	0.000
186	C	192	HIS	0	0.006	-0.023	37.919	0.009	0.009	0.000	0.000	0.000	0.000
187	C	193	PRO	0	0.002	0.006	35.204	0.000	0.000	0.000	0.000	0.000	0.000
188	C	194	VAL	0	0.034	0.015	29.809	0.006	0.006	0.000	0.000	0.000	0.000
189	C	195	ALA	0	-0.031	-0.031	27.700	-0.006	-0.006	0.000	0.000	0.000	0.000
190	C	196	THR	0	-0.018	0.005	25.925	0.001	0.001	0.000	0.000	0.000	0.000
191	C	197	SER	0	-0.015	-0.034	21.521	-0.007	-0.007	0.000	0.000	0.000	0.000
192	C	198	PHE	0	-0.049	-0.025	20.757	-0.004	-0.004	0.000	0.000	0.000	0.000
193	C	199	ALA	0	0.031	0.031	15.608	0.020	0.020	0.000	0.000	0.000	0.000
194	C	200	VAL	0	-0.037	-0.035	17.758	-0.030	-0.030	0.000	0.000	0.000	0.000
195	C	201	PHE	0	0.055	0.030	11.681	-0.002	-0.002	0.000	0.000	0.000	0.000
196	C	202	ASP	-1	-0.764	-0.869	16.610	-0.403	-0.403	0.000	0.000	0.000	0.000
197	C	203	ASP	-1	-0.867	-0.912	19.459	-0.292	-0.292	0.000	0.000	0.000	0.000
198	C	204	THR	0	-0.061	-0.045	21.092	0.034	0.034	0.000	0.000	0.000	0.000
199	C	205	LEU	0	-0.009	0.005	19.036	0.027	0.027	0.000	0.000	0.000	0.000
200	C	206	LEU	0	-0.035	-0.022	18.858	-0.009	-0.009	0.000	0.000	0.000	0.000
201	C	207	ILE	0	0.014	0.020	14.331	-0.011	-0.011	0.000	0.000	0.000	0.000
202	C	208	VAL	0	-0.012	-0.006	18.967	0.022	0.022	0.000	0.000	0.000	0.000
203	C	209	ASP	-1	-0.764	-0.854	19.569	0.102	0.102	0.000	0.000	0.000	0.000
204	C	210	PRO	0	-0.011	0.019	14.964	-0.001	-0.001	0.000	0.000	0.000	0.000
205	C	211	THR	0	0.045	0.024	11.248	0.031	0.031	0.000	0.000	0.000	0.000
206	C	212	GLY	0	-0.003	-0.006	12.020	-0.038	-0.038	0.000	0.000	0.000	0.000
207	C	213	GLU	-1	-0.797	-0.876	5.745	1.964	1.964	0.000	0.000	0.000	0.000
208	C	214	GLU	-1	-0.846	-0.910	8.643	-0.274	-0.274	0.000	0.000	0.000	0.000
209	C	215	GLU	-1	-0.806	-0.917	11.016	0.077	0.077	0.000	0.000	0.000	0.000
210	C	216	HIS	0	-0.112	-0.044	6.650	-0.292	-0.292	0.000	0.000	0.000	0.000
211	C	217	LEU	0	-0.054	-0.023	6.103	-0.134	-0.134	0.000	0.000	0.000	0.000
212	C	218	ALA	0	-0.007	0.009	9.583	-0.146	-0.146	0.000	0.000	0.000	0.000
213	C	219	THR	0	-0.025	-0.019	13.276	-0.002	-0.002	0.000	0.000	0.000	0.000
214	C	220	GLY	0	-0.026	-0.018	16.083	0.017	0.017	0.000	0.000	0.000	0.000
215	C	221	THR	0	-0.008	0.001	18.056	-0.020	-0.020	0.000	0.000	0.000	0.000
216	C	222	LEU	0	-0.069	-0.046	19.856	-0.001	-0.001	0.000	0.000	0.000	0.000
217	C	223	THR	0	0.013	-0.008	23.388	0.002	0.002	0.000	0.000	0.000	0.000
218	C	224	ILE	0	-0.033	-0.022	25.485	-0.004	-0.004	0.000	0.000	0.000	0.000
219	C	225	VAL	0	0.047	0.021	29.095	0.005	0.005	0.000	0.000	0.000	0.000
220	C	226	MET	0	-0.086	-0.038	31.424	-0.008	-0.008	0.000	0.000	0.000	0.000
221	C	227	ASP	-1	-0.746	-0.890	34.848	0.027	0.027	0.000	0.000	0.000	0.000
222	C	228	GLU	-1	-0.805	-0.905	37.901	0.029	0.029	0.000	0.000	0.000	0.000
223	C	229	GLU	-1	-0.931	-0.937	39.782	0.009	0.009	0.000	0.000	0.000	0.000
224	C	230	GLY	0	0.000	-0.002	37.879	-0.003	-0.003	0.000	0.000	0.000	0.000
225	C	231	LYS	1	0.796	0.874	38.493	-0.018	-0.018	0.000	0.000	0.000	0.000
226	C	232	LEU	0	-0.001	-0.013	34.270	0.004	0.004	0.000	0.000	0.000	0.000
227	C	233	CYS	0	-0.054	0.010	34.919	0.002	0.002	0.000	0.000	0.000	0.000
228	C	234	CYS	0	-0.002	0.005	32.448	0.005	0.005	0.000	0.000	0.000	0.000
229	C	235	LEU	0	-0.004	0.002	28.637	-0.003	-0.003	0.000	0.000	0.000	0.000
230	C	236	HIS	1	0.930	0.972	22.540	-0.087	-0.087	0.000	0.000	0.000	0.000
231	C	237	LYN	0	0.004	0.002	24.564	0.002	0.002	0.000	0.000	0.000	0.000
232	C	238	PRO	0	-0.020	0.000	21.599	-0.008	-0.008	0.000	0.000	0.000	0.000
233	C	239	GLY	0	0.030	0.022	22.019	0.000	0.000	0.000	0.000	0.000	0.000
234	C	240	GLY	0	0.058	0.029	21.446	-0.013	-0.013	0.000	0.000	0.000	0.000
235	C	241	SER	0	0.046	0.004	20.447	-0.022	-0.022	0.000	0.000	0.000	0.000
236	C	242	GLY	0	-0.071	-0.021	22.478	-0.008	-0.008	0.000	0.000	0.000	0.000
237	C	243	LEU	0	0.025	0.000	25.017	-0.005	-0.005	0.000	0.000	0.000	0.000
238	C	244	THR	0	-0.011	-0.007	27.617	-0.002	-0.002	0.000	0.000	0.000	0.000
239	C	245	GLY	0	0.039	0.021	30.846	0.002	0.002	0.000	0.000	0.000	0.000
240	C	246	ALA	0	0.026	0.002	33.125	0.004	0.004	0.000	0.000	0.000	0.000
241	C	247	LYS	1	0.878	0.934	24.053	0.149	0.149	0.000	0.000	0.000	0.000
242	C	248	LEU	0	0.052	0.023	28.631	0.001	0.001	0.000	0.000	0.000	0.000
243	C	249	GLN	0	0.025	0.003	30.107	0.008	0.008	0.000	0.000	0.000	0.000
244	C	250	ASP	-1	-0.877	-0.891	27.372	-0.083	-0.083	0.000	0.000	0.000	0.000
245	C	251	CYS	0	-0.027	-0.014	26.445	0.003	0.003	0.000	0.000	0.000	0.000
246	C	252	MET	0	-0.015	-0.001	28.221	0.011	0.011	0.000	0.000	0.000	0.000
247	C	253	SER	0	-0.005	-0.031	31.576	0.005	0.005	0.000	0.000	0.000	0.000
248	C	254	ARG	1	0.885	0.925	26.536	0.093	0.093	0.000	0.000	0.000	0.000
249	C	255	ALA	0	0.032	0.020	28.412	0.004	0.004	0.000	0.000	0.000	0.000
250	C	256	VAL	0	-0.001	-0.002	29.499	0.009	0.009	0.000	0.000	0.000	0.000
251	C	257	THR	0	-0.024	-0.017	30.969	0.004	0.004	0.000	0.000	0.000	0.000
252	C	258	ARG	1	0.820	0.889	26.086	0.020	0.020	0.000	0.000	0.000	0.000
253	C	259	HIS	0	0.022	0.015	29.702	0.009	0.009	0.000	0.000	0.000	0.000
254	C	260	LYN	0	-0.024	-0.007	32.015	0.008	0.008	0.000	0.000	0.000	0.000
255	C	261	GLU	-1	-0.822	-0.890	28.805	0.012	0.012	0.000	0.000	0.000	0.000
256	C	262	VAL	0	0.030	0.015	28.441	0.004	0.004	0.000	0.000	0.000	0.000
257	C	263	LYS	1	0.801	0.900	31.618	-0.023	-0.023	0.000	0.000	0.000	0.000
258	C	264	LYS	1	0.830	0.906	35.201	-0.022	-0.022	0.000	0.000	0.000	0.000
259	C	265	LEU	0	0.002	0.006	29.785	0.002	0.002	0.000	0.000	0.000	0.000
260	C	266	MET	0	0.006	0.034	33.924	0.009	0.009	0.000	0.000	0.000	0.000
261	C	267	ASP	-1	-0.850	-0.936	35.944	0.035	0.035	0.000	0.000	0.000	0.000
262	C	268	GLU	-1	-0.935	-0.968	36.957	0.032	0.032	0.000	0.000	0.000	0.000
263	C	269	VAL	0	-0.055	-0.028	35.407	0.001	0.001	0.000	0.000	0.000	0.000
264	C	270	ILE	0	-0.044	-0.012	38.660	0.001	0.001	0.000	0.000	0.000	0.000
265	C	271	LYS	1	0.943	0.962	42.017	-0.030	-0.030	0.000	0.000	0.000	0.000
266	C	272	SER	0	0.000	0.005	39.388	0.000	0.000	0.000	0.000	0.000	0.000
267	C	273	MET	0	-0.008	-0.018	34.796	0.001	0.001	0.000	0.000	0.000	0.000
268	C	274	LYS	1	0.918	0.986	39.534	-0.054	-0.054	0.000	0.000	0.000	0.000
269	C	275	PRO	0	-0.093	-0.032	41.780	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:7:THR)