FMO DATABASE

FMODB ID: 723VK

Calculation Name: 4JDM-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JDM

Chain ID: C

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-21

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2306868.790271
FMO2-HF: Nuclear repulsion	2207260.830257
FMO2-HF: Total energy	-99607.960014
FMO2-MP2: Total energy	-99896.077512

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:-4:GLY)

Summations of interaction energy for fragment #1(C:-4:GLY)

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.
-1.527	-0.289	-0.008	-0.741	-0.49	0.004

Interaction energy analysis for fragmet #1(C:-4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.019

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	-2	LEU	0	-0.004	-0.005	3.856	-1.048	0.190	-0.008	-0.741	-0.490	0.004
4	C	-1	GLY	0	0.030	0.016	6.333	0.325	0.325	0.000	0.000	0.000	0.000
5	C	0	SER	0	-0.051	-0.026	8.938	0.089	0.089	0.000	0.000	0.000	0.000
6	C	1	MET	0	-0.042	-0.022	12.496	-0.012	-0.012	0.000	0.000	0.000	0.000
7	C	2	GLY	0	0.053	0.022	14.735	-0.022	-0.022	0.000	0.000	0.000	0.000
8	C	3	ASN	0	-0.073	-0.036	10.709	-0.164	-0.164	0.000	0.000	0.000	0.000
9	C	4	SER	0	-0.012	-0.010	13.989	0.058	0.058	0.000	0.000	0.000	0.000
10	C	5	GLY	0	-0.035	-0.011	16.095	0.002	0.002	0.000	0.000	0.000	0.000
11	C	6	PHE	0	-0.016	-0.007	16.408	0.042	0.042	0.000	0.000	0.000	0.000
12	C	7	TYR	0	-0.015	-0.012	12.494	-0.077	-0.077	0.000	0.000	0.000	0.000
13	C	8	LEU	0	0.019	0.005	13.562	0.077	0.077	0.000	0.000	0.000	0.000
14	C	9	TYR	0	-0.018	0.005	13.868	-0.055	-0.055	0.000	0.000	0.000	0.000
15	C	10	ASN	0	0.011	-0.002	15.399	0.072	0.072	0.000	0.000	0.000	0.000
16	C	11	THR	0	0.008	-0.006	17.213	0.004	0.004	0.000	0.000	0.000	0.000
17	C	12	GLU	-1	-0.966	-0.976	19.442	-0.246	-0.246	0.000	0.000	0.000	0.000
18	C	13	ASN	0	-0.024	-0.009	18.301	-0.079	-0.079	0.000	0.000	0.000	0.000
19	C	14	CYS	0	0.000	0.010	17.857	0.041	0.041	0.000	0.000	0.000	0.000
20	C	15	VAL	0	0.016	0.011	18.067	-0.050	-0.050	0.000	0.000	0.000	0.000
21	C	16	PHE	0	-0.022	-0.012	12.769	0.010	0.010	0.000	0.000	0.000	0.000
22	C	17	ALA	0	0.030	-0.014	17.635	-0.024	-0.024	0.000	0.000	0.000	0.000
23	C	18	ASP	-1	-0.785	-0.855	17.167	-0.654	-0.654	0.000	0.000	0.000	0.000
24	C	19	ASN	0	-0.033	-0.024	19.182	0.050	0.050	0.000	0.000	0.000	0.000
25	C	20	ILE	0	0.011	-0.007	22.814	-0.011	-0.011	0.000	0.000	0.000	0.000
26	C	21	LYS	1	0.866	0.928	25.451	0.225	0.225	0.000	0.000	0.000	0.000
27	C	22	VAL	0	0.003	-0.008	28.819	-0.001	-0.001	0.000	0.000	0.000	0.000
28	C	23	GLY	0	-0.002	-0.020	30.908	0.009	0.009	0.000	0.000	0.000	0.000
29	C	24	GLN	0	0.031	0.004	34.595	-0.002	-0.002	0.000	0.000	0.000	0.000
30	C	25	MET	0	-0.049	0.012	30.056	0.003	0.003	0.000	0.000	0.000	0.000
31	C	26	THR	0	0.055	0.022	33.570	-0.007	-0.007	0.000	0.000	0.000	0.000
32	C	27	GLU	-1	-0.882	-0.921	31.288	-0.207	-0.207	0.000	0.000	0.000	0.000
33	C	28	PRO	0	0.015	-0.001	26.830	0.006	0.006	0.000	0.000	0.000	0.000
34	C	29	LEU	0	0.020	0.017	26.867	0.015	0.015	0.000	0.000	0.000	0.000
35	C	30	LYS	1	0.819	0.892	28.474	0.205	0.205	0.000	0.000	0.000	0.000
36	C	31	ASP	-1	-0.796	-0.897	30.954	-0.168	-0.168	0.000	0.000	0.000	0.000
37	C	32	GLN	0	-0.035	-0.030	32.111	0.012	0.012	0.000	0.000	0.000	0.000
38	C	33	GLN	0	0.013	0.028	32.125	0.000	0.000	0.000	0.000	0.000	0.000
39	C	34	ILE	0	-0.009	-0.002	31.388	-0.012	-0.012	0.000	0.000	0.000	0.000
40	C	35	ILE	0	-0.016	-0.019	28.184	0.006	0.006	0.000	0.000	0.000	0.000
41	C	36	LEU	0	0.018	0.015	32.648	0.004	0.004	0.000	0.000	0.000	0.000
42	C	37	GLY	0	0.020	0.008	36.165	0.000	0.000	0.000	0.000	0.000	0.000
43	C	38	THR	0	0.016	0.014	37.436	0.008	0.008	0.000	0.000	0.000	0.000
44	C	39	LYS	1	0.998	0.994	40.096	0.087	0.087	0.000	0.000	0.000	0.000
45	C	40	SER	0	-0.075	-0.039	41.332	-0.001	-0.001	0.000	0.000	0.000	0.000
46	C	41	THR	0	0.013	0.014	36.648	-0.004	-0.004	0.000	0.000	0.000	0.000
47	C	42	PRO	0	0.006	0.002	33.709	0.006	0.006	0.000	0.000	0.000	0.000
48	C	43	VAL	0	0.009	0.005	36.370	-0.003	-0.003	0.000	0.000	0.000	0.000
49	C	44	ALA	0	0.021	0.007	33.401	-0.002	-0.002	0.000	0.000	0.000	0.000
50	C	45	ALA	0	-0.006	0.017	35.131	0.006	0.006	0.000	0.000	0.000	0.000
51	C	46	LYS	1	0.976	0.986	35.860	0.122	0.122	0.000	0.000	0.000	0.000
52	C	47	MET	0	-0.029	-0.003	36.757	0.005	0.005	0.000	0.000	0.000	0.000
53	C	48	THR	0	-0.013	-0.026	38.896	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	49	ALA	0	-0.004	0.004	41.913	0.001	0.001	0.000	0.000	0.000	0.000
55	C	50	SER	0	0.012	0.016	44.868	0.002	0.002	0.000	0.000	0.000	0.000
56	C	51	ASP	-1	-0.922	-0.952	48.365	-0.064	-0.064	0.000	0.000	0.000	0.000
57	C	52	GLY	0	0.002	0.013	47.715	0.002	0.002	0.000	0.000	0.000	0.000
58	C	53	ILE	0	0.015	-0.009	43.478	0.001	0.001	0.000	0.000	0.000	0.000
59	C	54	SER	0	-0.057	-0.016	41.641	-0.003	-0.003	0.000	0.000	0.000	0.000
60	C	55	LEU	0	0.020	0.011	38.953	-0.003	-0.003	0.000	0.000	0.000	0.000
61	C	56	THR	0	-0.033	-0.031	35.885	0.001	0.001	0.000	0.000	0.000	0.000
62	C	57	VAL	0	0.021	0.025	32.914	-0.003	-0.003	0.000	0.000	0.000	0.000
63	C	58	SER	0	-0.038	-0.006	29.591	0.006	0.006	0.000	0.000	0.000	0.000
64	C	59	ASN	0	-0.006	-0.030	28.823	-0.011	-0.011	0.000	0.000	0.000	0.000
65	C	60	ASN	0	-0.007	-0.005	26.413	-0.013	-0.013	0.000	0.000	0.000	0.000
66	C	61	SER	0	-0.022	0.006	24.665	-0.010	-0.010	0.000	0.000	0.000	0.000
67	C	62	SER	0	0.039	0.010	20.315	-0.016	-0.016	0.000	0.000	0.000	0.000
68	C	63	THR	0	-0.021	-0.014	20.406	-0.015	-0.015	0.000	0.000	0.000	0.000
69	C	64	ASN	0	-0.037	-0.027	22.965	0.005	0.005	0.000	0.000	0.000	0.000
70	C	65	ALA	0	0.035	0.038	26.387	0.010	0.010	0.000	0.000	0.000	0.000
71	C	66	SER	0	-0.007	-0.019	27.984	-0.002	-0.002	0.000	0.000	0.000	0.000
72	C	67	ILE	0	0.016	0.003	31.342	-0.001	-0.001	0.000	0.000	0.000	0.000
73	C	68	THR	0	-0.008	0.003	34.676	0.002	0.002	0.000	0.000	0.000	0.000
74	C	69	ILE	0	0.012	-0.008	37.565	0.001	0.001	0.000	0.000	0.000	0.000
75	C	70	GLY	0	0.000	-0.003	41.020	0.003	0.003	0.000	0.000	0.000	0.000
76	C	71	LEU	0	0.031	0.008	44.429	-0.001	-0.001	0.000	0.000	0.000	0.000
77	C	72	ASH	0	-0.016	-0.026	47.723	0.001	0.001	0.000	0.000	0.000	0.000
78	C	73	ALA	0	0.026	0.008	49.409	0.001	0.001	0.000	0.000	0.000	0.000
79	C	74	GLU	-1	-0.826	-0.895	52.417	-0.054	-0.054	0.000	0.000	0.000	0.000
80	C	75	LYS	1	0.890	0.922	51.342	0.058	0.058	0.000	0.000	0.000	0.000
81	C	76	ALA	0	0.032	0.022	52.566	0.000	0.000	0.000	0.000	0.000	0.000
82	C	77	TYR	0	-0.012	-0.012	54.459	0.001	0.001	0.000	0.000	0.000	0.000
83	C	78	GLN	0	0.006	0.015	57.432	0.002	0.002	0.000	0.000	0.000	0.000
84	C	79	LEU	0	0.040	0.008	55.858	0.001	0.001	0.000	0.000	0.000	0.000
85	C	80	ILE	0	-0.030	-0.014	56.671	0.001	0.001	0.000	0.000	0.000	0.000
86	C	81	LEU	0	-0.013	-0.005	60.021	0.001	0.001	0.000	0.000	0.000	0.000
87	C	82	GLU	-1	-0.887	-0.931	60.798	-0.047	-0.047	0.000	0.000	0.000	0.000
88	C	83	LYS	1	0.777	0.894	59.754	0.047	0.047	0.000	0.000	0.000	0.000
89	C	84	LEU	0	0.020	-0.002	62.789	0.001	0.001	0.000	0.000	0.000	0.000
90	C	85	GLY	0	0.039	0.015	65.525	0.001	0.001	0.000	0.000	0.000	0.000
91	C	86	ASN	0	-0.038	-0.025	67.065	0.002	0.002	0.000	0.000	0.000	0.000
92	C	87	GLN	0	0.055	0.028	67.350	0.002	0.002	0.000	0.000	0.000	0.000
93	C	88	ILE	0	-0.036	-0.011	65.875	0.001	0.001	0.000	0.000	0.000	0.000
94	C	89	LEU	0	-0.025	-0.014	69.314	0.001	0.001	0.000	0.000	0.000	0.000
95	C	90	ASP	-1	-0.912	-0.951	71.975	-0.027	-0.027	0.000	0.000	0.000	0.000
96	C	91	GLY	0	0.038	0.027	72.724	0.001	0.001	0.000	0.000	0.000	0.000
97	C	92	ILE	0	-0.037	-0.027	70.017	0.001	0.001	0.000	0.000	0.000	0.000
98	C	93	ALA	0	-0.008	0.004	73.280	0.001	0.001	0.000	0.000	0.000	0.000
99	C	94	ASP	-1	-0.940	-0.973	76.661	-0.025	-0.025	0.000	0.000	0.000	0.000
100	C	95	THR	0	0.013	0.012	74.496	0.001	0.001	0.000	0.000	0.000	0.000
101	C	96	ILE	0	-0.066	-0.031	75.814	0.001	0.001	0.000	0.000	0.000	0.000
102	C	97	VAL	0	-0.047	-0.007	78.262	0.001	0.001	0.000	0.000	0.000	0.000
103	C	98	ASP	-1	-0.858	-0.929	81.361	-0.018	-0.018	0.000	0.000	0.000	0.000
104	C	99	SER	0	-0.024	-0.034	77.456	0.000	0.000	0.000	0.000	0.000	0.000
105	C	100	THR	0	-0.007	-0.010	78.530	0.000	0.000	0.000	0.000	0.000	0.000
106	C	101	VAL	0	-0.026	-0.008	80.756	0.001	0.001	0.000	0.000	0.000	0.000
107	C	102	GLN	0	-0.013	-0.012	83.039	0.001	0.001	0.000	0.000	0.000	0.000
108	C	103	ASP	-1	-0.808	-0.879	80.178	-0.018	-0.018	0.000	0.000	0.000	0.000
109	C	104	ILE	0	0.001	-0.012	82.668	0.001	0.001	0.000	0.000	0.000	0.000
110	C	105	LEU	0	-0.037	-0.025	84.988	0.001	0.001	0.000	0.000	0.000	0.000
111	C	106	ASP	-1	-0.844	-0.915	84.531	-0.015	-0.015	0.000	0.000	0.000	0.000
112	C	107	LYS	1	0.763	0.889	80.657	0.018	0.018	0.000	0.000	0.000	0.000
113	C	108	ILE	0	-0.070	-0.043	86.047	0.000	0.000	0.000	0.000	0.000	0.000
114	C	109	THR	0	-0.036	-0.015	89.474	0.000	0.000	0.000	0.000	0.000	0.000
115	C	110	THR	0	-0.077	-0.057	86.004	0.000	0.000	0.000	0.000	0.000	0.000
116	C	111	ASP	-1	-0.830	-0.889	85.813	-0.014	-0.014	0.000	0.000	0.000	0.000
117	C	112	PRO	0	-0.002	0.009	88.112	0.000	0.000	0.000	0.000	0.000	0.000
118	C	113	SER	0	-0.147	-0.095	86.665	0.000	0.000	0.000	0.000	0.000	0.000
119	C	114	LEU	0	0.038	0.043	86.443	0.000	0.000	0.000	0.000	0.000	0.000
120	C	115	GLY	0	-0.003	-0.013	89.552	0.000	0.000	0.000	0.000	0.000	0.000
121	C	116	LEU	0	-0.099	-0.058	91.125	0.001	0.001	0.000	0.000	0.000	0.000
122	C	117	LEU	0	0.042	0.021	93.649	0.000	0.000	0.000	0.000	0.000	0.000
123	C	118	LYS	1	0.929	0.974	96.317	0.011	0.011	0.000	0.000	0.000	0.000
124	C	119	ALA	0	0.021	0.005	99.208	0.000	0.000	0.000	0.000	0.000	0.000
125	C	120	PHE	0	0.010	-0.014	101.349	0.000	0.000	0.000	0.000	0.000	0.000
126	C	121	ASN	0	-0.024	-0.005	104.055	0.000	0.000	0.000	0.000	0.000	0.000
127	C	122	ASN	0	0.020	-0.005	107.712	0.000	0.000	0.000	0.000	0.000	0.000
128	C	123	PHE	0	-0.014	-0.005	107.971	0.000	0.000	0.000	0.000	0.000	0.000
129	C	124	PRO	0	0.005	0.015	113.743	0.000	0.000	0.000	0.000	0.000	0.000
130	C	125	ILE	0	0.005	-0.012	117.335	0.000	0.000	0.000	0.000	0.000	0.000
131	C	126	THR	0	0.030	0.006	120.020	0.000	0.000	0.000	0.000	0.000	0.000
132	C	127	ASN	0	-0.039	-0.001	121.944	0.000	0.000	0.000	0.000	0.000	0.000
133	C	128	LYS	1	0.871	0.938	124.866	0.005	0.005	0.000	0.000	0.000	0.000
134	C	129	ILE	0	-0.013	-0.011	122.843	0.000	0.000	0.000	0.000	0.000	0.000
135	C	130	GLN	0	0.024	0.032	127.376	0.000	0.000	0.000	0.000	0.000	0.000
136	C	131	CYS	0	-0.062	-0.033	125.329	0.000	0.000	0.000	0.000	0.000	0.000
137	C	132	ASN	0	0.019	-0.019	128.075	0.000	0.000	0.000	0.000	0.000	0.000
138	C	133	GLY	0	-0.018	0.018	126.369	0.000	0.000	0.000	0.000	0.000	0.000
139	C	134	LEU	0	0.019	0.018	127.404	0.000	0.000	0.000	0.000	0.000	0.000
140	C	135	PHE	0	0.022	0.023	120.709	0.000	0.000	0.000	0.000	0.000	0.000
141	C	136	THR	0	0.029	0.009	125.595	0.000	0.000	0.000	0.000	0.000	0.000
142	C	137	PRO	0	0.051	0.005	124.917	0.000	0.000	0.000	0.000	0.000	0.000
143	C	138	SER	0	0.001	0.004	123.772	0.000	0.000	0.000	0.000	0.000	0.000
144	C	139	ASN	0	-0.010	-0.006	122.306	0.000	0.000	0.000	0.000	0.000	0.000
145	C	140	ILE	0	0.014	0.024	120.262	0.000	0.000	0.000	0.000	0.000	0.000
146	C	141	GLU	-1	-0.825	-0.889	116.629	-0.005	-0.005	0.000	0.000	0.000	0.000
147	C	142	THR	0	-0.048	-0.027	116.697	0.000	0.000	0.000	0.000	0.000	0.000
148	C	143	LEU	0	0.010	-0.006	113.095	0.000	0.000	0.000	0.000	0.000	0.000
149	C	144	LEU	0	-0.045	-0.032	117.433	0.000	0.000	0.000	0.000	0.000	0.000
150	C	145	GLY	0	-0.034	0.001	120.660	0.000	0.000	0.000	0.000	0.000	0.000
151	C	146	GLY	0	-0.030	-0.015	121.674	0.000	0.000	0.000	0.000	0.000	0.000
152	C	147	THR	0	0.006	-0.022	123.433	0.000	0.000	0.000	0.000	0.000	0.000
153	C	148	GLU	-1	-0.859	-0.896	116.367	-0.006	-0.006	0.000	0.000	0.000	0.000
154	C	149	ILE	0	0.000	-0.014	119.578	0.000	0.000	0.000	0.000	0.000	0.000
155	C	150	GLY	0	0.011	0.007	116.861	0.000	0.000	0.000	0.000	0.000	0.000
156	C	151	LYS	1	0.852	0.918	111.395	0.006	0.006	0.000	0.000	0.000	0.000
157	C	152	PHE	0	-0.002	0.007	110.187	0.000	0.000	0.000	0.000	0.000	0.000
158	C	153	THR	0	0.013	0.005	104.084	0.000	0.000	0.000	0.000	0.000	0.000
159	C	154	VAL	0	0.007	0.027	104.347	0.000	0.000	0.000	0.000	0.000	0.000
160	C	155	THR	0	-0.001	-0.025	98.012	0.000	0.000	0.000	0.000	0.000	0.000
161	C	156	PRO	0	-0.026	0.021	97.507	0.000	0.000	0.000	0.000	0.000	0.000
162	C	157	LYS	1	0.830	0.889	95.461	0.011	0.011	0.000	0.000	0.000	0.000
163	C	158	SER	0	0.058	0.035	93.682	0.000	0.000	0.000	0.000	0.000	0.000
164	C	159	SER	0	-0.026	-0.008	91.308	0.000	0.000	0.000	0.000	0.000	0.000
165	C	160	GLY	0	-0.020	-0.006	93.496	0.000	0.000	0.000	0.000	0.000	0.000
166	C	161	SER	0	0.002	-0.003	95.595	0.000	0.000	0.000	0.000	0.000	0.000
167	C	162	MET	0	-0.019	-0.024	98.599	0.000	0.000	0.000	0.000	0.000	0.000
168	C	163	PHE	0	0.006	-0.005	102.138	0.000	0.000	0.000	0.000	0.000	0.000
169	C	164	LEU	0	-0.009	0.003	105.205	0.000	0.000	0.000	0.000	0.000	0.000
170	C	165	VAL	0	0.007	-0.005	108.084	0.000	0.000	0.000	0.000	0.000	0.000
171	C	166	SER	0	-0.019	-0.014	110.903	0.000	0.000	0.000	0.000	0.000	0.000
172	C	167	ALA	0	0.006	0.011	114.365	0.000	0.000	0.000	0.000	0.000	0.000
173	C	168	ASP	-1	-0.850	-0.894	116.943	-0.007	-0.007	0.000	0.000	0.000	0.000
174	C	169	ILE	0	0.018	-0.014	119.207	0.000	0.000	0.000	0.000	0.000	0.000
175	C	170	ILE	0	-0.008	0.006	122.851	0.000	0.000	0.000	0.000	0.000	0.000
176	C	171	ALA	0	0.016	0.005	126.383	0.000	0.000	0.000	0.000	0.000	0.000
177	C	172	SER	0	0.000	0.005	128.517	0.000	0.000	0.000	0.000	0.000	0.000
178	C	173	ARG	1	0.839	0.911	131.721	0.005	0.005	0.000	0.000	0.000	0.000
179	C	174	MET	0	-0.012	0.005	134.207	0.000	0.000	0.000	0.000	0.000	0.000
180	C	175	GLU	-1	-0.825	-0.880	136.539	-0.005	-0.005	0.000	0.000	0.000	0.000
181	C	176	GLY	0	0.061	0.021	134.533	0.000	0.000	0.000	0.000	0.000	0.000
182	C	177	GLY	0	0.001	0.004	130.426	0.000	0.000	0.000	0.000	0.000	0.000
183	C	178	VAL	0	-0.016	-0.017	125.849	0.000	0.000	0.000	0.000	0.000	0.000
184	C	179	VAL	0	-0.003	0.003	122.506	0.000	0.000	0.000	0.000	0.000	0.000
185	C	180	LEU	0	-0.010	-0.001	119.801	0.000	0.000	0.000	0.000	0.000	0.000
186	C	181	ALA	0	0.018	0.005	117.835	0.000	0.000	0.000	0.000	0.000	0.000
187	C	182	LEU	0	-0.008	0.000	111.080	0.000	0.000	0.000	0.000	0.000	0.000
188	C	183	VAL	0	0.003	-0.010	112.240	0.000	0.000	0.000	0.000	0.000	0.000
189	C	184	ARG	1	0.863	0.929	104.523	0.007	0.007	0.000	0.000	0.000	0.000
190	C	185	GLU	-1	-0.826	-0.908	107.424	-0.006	-0.006	0.000	0.000	0.000	0.000
191	C	186	GLY	0	-0.026	-0.012	106.097	0.000	0.000	0.000	0.000	0.000	0.000
192	C	187	ASP	-1	-0.839	-0.897	107.098	-0.006	-0.006	0.000	0.000	0.000	0.000
193	C	188	SER	0	-0.017	-0.019	109.092	0.000	0.000	0.000	0.000	0.000	0.000
194	C	189	LYS	1	0.820	0.887	112.189	0.006	0.006	0.000	0.000	0.000	0.000
195	C	190	PRO	0	-0.024	-0.007	112.606	0.000	0.000	0.000	0.000	0.000	0.000
196	C	191	CYS	0	-0.021	-0.003	109.592	0.000	0.000	0.000	0.000	0.000	0.000
197	C	192	ALA	0	-0.037	-0.022	111.655	0.000	0.000	0.000	0.000	0.000	0.000
198	C	193	ILE	0	0.029	0.018	114.265	0.000	0.000	0.000	0.000	0.000	0.000
199	C	194	SER	0	-0.040	-0.023	118.049	0.000	0.000	0.000	0.000	0.000	0.000
200	C	195	TYR	0	0.026	-0.003	120.492	0.000	0.000	0.000	0.000	0.000	0.000
201	C	196	GLY	0	0.020	0.017	124.180	0.000	0.000	0.000	0.000	0.000	0.000
202	C	197	TYR	0	-0.076	-0.069	126.623	0.000	0.000	0.000	0.000	0.000	0.000
203	C	198	SER	0	0.012	-0.007	130.415	0.000	0.000	0.000	0.000	0.000	0.000
204	C	199	SER	0	0.085	0.038	132.958	0.000	0.000	0.000	0.000	0.000	0.000
205	C	200	GLY	0	0.008	0.010	135.749	0.000	0.000	0.000	0.000	0.000	0.000
206	C	201	VAL	0	-0.080	-0.039	135.284	0.000	0.000	0.000	0.000	0.000	0.000
207	C	202	PRO	0	-0.035	-0.020	131.298	0.000	0.000	0.000	0.000	0.000	0.000
208	C	203	ASN	0	-0.009	-0.007	129.167	0.000	0.000	0.000	0.000	0.000	0.000
209	C	204	LEU	0	-0.017	0.008	122.418	0.000	0.000	0.000	0.000	0.000	0.000
210	C	205	CYS	0	-0.060	-0.005	124.786	0.000	0.000	0.000	0.000	0.000	0.000
211	C	206	SER	0	0.028	-0.037	119.665	0.000	0.000	0.000	0.000	0.000	0.000
212	C	207	LEU	0	-0.045	0.001	114.532	0.000	0.000	0.000	0.000	0.000	0.000
213	C	208	ARG	1	0.901	0.949	112.295	0.008	0.008	0.000	0.000	0.000	0.000
214	C	209	THR	0	0.025	0.004	110.831	0.000	0.000	0.000	0.000	0.000	0.000
215	C	210	SER	0	0.003	0.004	106.498	0.000	0.000	0.000	0.000	0.000	0.000
216	C	211	ILE	0	-0.024	0.000	105.939	0.000	0.000	0.000	0.000	0.000	0.000
217	C	212	THR	0	0.061	0.013	100.585	0.000	0.000	0.000	0.000	0.000	0.000
218	C	213	ASN	0	-0.057	-0.024	99.272	0.001	0.001	0.000	0.000	0.000	0.000
219	C	214	THR	0	0.003	0.004	97.985	0.000	0.000	0.000	0.000	0.000	0.000
220	C	215	GLY	0	0.026	0.011	94.835	0.000	0.000	0.000	0.000	0.000	0.000
221	C	216	LEU	0	0.006	-0.003	91.532	0.000	0.000	0.000	0.000	0.000	0.000
222	C	217	THR	0	-0.017	-0.001	95.336	0.000	0.000	0.000	0.000	0.000	0.000
223	C	218	PRO	0	-0.030	-0.022	97.231	0.000	0.000	0.000	0.000	0.000	0.000
224	C	219	THR	0	-0.041	-0.011	100.663	0.000	0.000	0.000	0.000	0.000	0.000
225	C	220	THR	0	0.012	-0.008	103.589	0.000	0.000	0.000	0.000	0.000	0.000
226	C	221	TYR	0	0.016	0.004	104.679	0.000	0.000	0.000	0.000	0.000	0.000
227	C	222	SER	0	-0.041	-0.042	110.179	0.000	0.000	0.000	0.000	0.000	0.000
228	C	223	LEU	0	0.011	-0.004	113.726	0.000	0.000	0.000	0.000	0.000	0.000
229	C	224	ARG	1	0.888	0.944	115.209	0.006	0.006	0.000	0.000	0.000	0.000
230	C	225	VAL	0	0.023	-0.003	119.841	0.000	0.000	0.000	0.000	0.000	0.000
231	C	226	GLY	0	0.073	0.034	123.258	0.000	0.000	0.000	0.000	0.000	0.000
232	C	227	GLY	0	0.004	0.009	126.517	0.000	0.000	0.000	0.000	0.000	0.000
233	C	228	LEU	0	0.010	-0.012	126.940	0.000	0.000	0.000	0.000	0.000	0.000
234	C	229	GLU	-1	-0.932	-0.947	129.058	-0.004	-0.004	0.000	0.000	0.000	0.000
235	C	230	SER	0	-0.067	-0.052	130.952	0.000	0.000	0.000	0.000	0.000	0.000
236	C	231	GLY	0	0.014	0.006	133.522	0.000	0.000	0.000	0.000	0.000	0.000
237	C	232	VAL	0	-0.024	0.000	132.296	0.000	0.000	0.000	0.000	0.000	0.000
238	C	233	VAL	0	-0.014	-0.004	128.068	0.000	0.000	0.000	0.000	0.000	0.000
239	C	234	TRP	0	0.014	0.032	129.870	0.000	0.000	0.000	0.000	0.000	0.000
240	C	235	VAL	0	0.021	0.002	123.772	0.000	0.000	0.000	0.000	0.000	0.000
241	C	236	ASN	0	-0.039	-0.020	123.488	0.000	0.000	0.000	0.000	0.000	0.000
242	C	237	ALA	0	-0.012	-0.009	127.851	0.000	0.000	0.000	0.000	0.000	0.000
243	C	238	LEU	0	0.006	-0.001	131.571	0.000	0.000	0.000	0.000	0.000	0.000
244	C	239	SER	0	0.047	0.019	134.330	0.000	0.000	0.000	0.000	0.000	0.000
245	C	240	ASN	0	-0.052	-0.039	136.393	0.000	0.000	0.000	0.000	0.000	0.000
246	C	241	GLY	0	0.051	0.025	133.701	0.000	0.000	0.000	0.000	0.000	0.000
247	C	242	ASN	0	-0.016	-0.009	134.302	0.000	0.000	0.000	0.000	0.000	0.000
248	C	243	ASP	-1	-0.823	-0.902	132.289	-0.006	-0.006	0.000	0.000	0.000	0.000
249	C	244	ILE	0	0.029	0.020	130.236	0.000	0.000	0.000	0.000	0.000	0.000
250	C	245	LEU	0	-0.027	-0.027	133.122	0.000	0.000	0.000	0.000	0.000	0.000
251	C	246	GLY	0	-0.022	-0.008	135.434	0.000	0.000	0.000	0.000	0.000	0.000
252	C	247	ILE	0	-0.036	-0.002	129.543	0.000	0.000	0.000	0.000	0.000	0.000
253	C	248	THR	0	0.030	0.013	125.939	0.000	0.000	0.000	0.000	0.000	0.000
254	C	249	ASN	0	-0.029	-0.015	126.794	0.000	0.000	0.000	0.000	0.000	0.000
255	C	250	THR	0	0.008	-0.008	120.385	0.000	0.000	0.000	0.000	0.000	0.000
256	C	251	SER	0	-0.004	0.003	121.381	0.000	0.000	0.000	0.000	0.000	0.000
257	C	252	ASN	0	-0.018	-0.012	116.592	0.000	0.000	0.000	0.000	0.000	0.000
258	C	253	VAL	0	0.034	0.029	113.068	0.000	0.000	0.000	0.000	0.000	0.000
259	C	254	SER	0	-0.043	-0.009	111.332	0.000	0.000	0.000	0.000	0.000	0.000
260	C	255	PHE	0	0.018	0.007	106.874	0.000	0.000	0.000	0.000	0.000	0.000
261	C	256	LEU	0	-0.003	-0.007	104.840	0.000	0.000	0.000	0.000	0.000	0.000
262	C	257	GLU	-1	-0.714	-0.818	98.214	-0.010	-0.010	0.000	0.000	0.000	0.000
263	C	258	VAL	0	-0.068	-0.042	101.541	0.000	0.000	0.000	0.000	0.000	0.000
264	C	259	ILE	0	0.055	0.019	95.653	0.000	0.000	0.000	0.000	0.000	0.000
265	C	260	PRO	0	-0.049	-0.004	98.575	0.000	0.000	0.000	0.000	0.000	0.000
266	C	261	GLN	0	0.041	0.013	96.179	0.000	0.000	0.000	0.000	0.000	0.000
267	C	262	THR	0	-0.002	-0.010	96.809	0.000	0.000	0.000	0.000	0.000	0.000
268	C	263	ASN	0	-0.027	-0.005	99.776	0.000	0.000	0.000	0.000	0.000	0.000
269	C	264	ALA	0	0.018	0.018	101.349	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:-4:GLY)