FMO DATABASE

FMODB ID: 7M2GK

Calculation Name: 4JHP-C-Xray372

Preferred Name: Phosphodiesterase 6D

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4JHP

Chain ID: C

ChEMBL ID: CHEMBL3860

UniProt ID: O43924

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	362
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5826950.134306
FMO2-HF: Nuclear repulsion	5688745.152554
FMO2-HF: Total energy	-138204.981752
FMO2-MP2: Total energy	-138605.098415

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:LEU)

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

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.
-3.17	-0.203	0.042	-1.381	-1.627	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.014

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	PRO	0	-0.029	-0.014	3.413	-3.108	-0.642	0.025	-1.253	-1.237	0.002
4	C	10	ASP	-1	-0.829	-0.900	6.169	-0.996	-0.996	0.000	0.000	0.000	0.000
5	C	11	SER	0	-0.018	-0.028	8.067	0.246	0.246	0.000	0.000	0.000	0.000
6	C	12	GLY	0	-0.005	-0.010	8.608	0.211	0.211	0.000	0.000	0.000	0.000
7	C	13	ALA	0	-0.097	-0.052	7.270	-0.264	-0.264	0.000	0.000	0.000	0.000
8	C	14	VAL	0	0.017	0.015	9.348	0.096	0.096	0.000	0.000	0.000	0.000
9	C	15	PHE	0	-0.012	-0.016	8.612	0.017	0.017	0.000	0.000	0.000	0.000
10	C	16	THR	0	-0.047	-0.031	12.923	-0.002	-0.002	0.000	0.000	0.000	0.000
11	C	17	PHE	0	0.033	0.029	14.328	0.020	0.020	0.000	0.000	0.000	0.000
12	C	18	GLY	0	0.086	0.046	18.542	-0.007	-0.007	0.000	0.000	0.000	0.000
13	C	19	LYS	1	0.902	0.945	20.815	0.027	0.027	0.000	0.000	0.000	0.000
14	C	20	SER	0	0.007	-0.001	17.891	0.002	0.002	0.000	0.000	0.000	0.000
15	C	21	LYS	1	0.773	0.869	21.006	0.036	0.036	0.000	0.000	0.000	0.000
16	C	22	PHE	0	-0.018	-0.007	15.233	0.001	0.001	0.000	0.000	0.000	0.000
17	C	23	ALA	0	0.036	0.023	18.978	0.008	0.008	0.000	0.000	0.000	0.000
18	C	24	GLU	-1	-0.932	-0.953	17.797	0.059	0.059	0.000	0.000	0.000	0.000
19	C	25	ASN	0	-0.009	-0.012	14.582	0.014	0.014	0.000	0.000	0.000	0.000
20	C	26	ASN	0	-0.089	-0.050	12.701	0.021	0.021	0.000	0.000	0.000	0.000
21	C	27	PRO	0	0.014	-0.009	9.475	-0.024	-0.024	0.000	0.000	0.000	0.000
22	C	28	GLY	0	0.033	0.042	12.429	-0.011	-0.011	0.000	0.000	0.000	0.000
23	C	29	LYS	1	0.817	0.899	5.039	0.109	0.109	0.000	0.000	0.000	0.000
24	C	30	PHE	0	-0.030	-0.006	9.133	0.055	0.055	0.000	0.000	0.000	0.000
25	C	31	TRP	0	0.052	0.017	3.456	-0.510	-0.009	0.017	-0.128	-0.390	0.000
26	C	32	PHE	0	0.018	0.010	9.831	0.133	0.133	0.000	0.000	0.000	0.000
27	C	33	LYS	1	0.939	0.961	7.584	0.516	0.516	0.000	0.000	0.000	0.000
28	C	34	ASN	0	-0.004	-0.009	9.931	0.037	0.037	0.000	0.000	0.000	0.000
29	C	35	ASP	-1	-0.700	-0.820	11.735	-0.289	-0.289	0.000	0.000	0.000	0.000
30	C	36	VAL	0	0.030	0.026	12.204	-0.136	-0.136	0.000	0.000	0.000	0.000
31	C	37	PRO	0	0.002	-0.005	13.616	0.074	0.074	0.000	0.000	0.000	0.000
32	C	38	VAL	0	-0.045	-0.016	16.842	-0.019	-0.019	0.000	0.000	0.000	0.000
33	C	39	HIS	0	0.039	0.017	20.323	0.011	0.011	0.000	0.000	0.000	0.000
34	C	40	LEU	0	-0.032	-0.014	17.508	-0.019	-0.019	0.000	0.000	0.000	0.000
35	C	41	SER	0	0.036	0.002	21.667	0.016	0.016	0.000	0.000	0.000	0.000
36	C	42	CYS	0	-0.027	0.011	22.616	-0.007	-0.007	0.000	0.000	0.000	0.000
37	C	43	GLY	0	0.101	0.076	25.233	0.001	0.001	0.000	0.000	0.000	0.000
38	C	44	ASP	-1	-0.753	-0.844	27.839	-0.047	-0.047	0.000	0.000	0.000	0.000
39	C	45	GLU	-1	-0.797	-0.884	28.321	-0.032	-0.032	0.000	0.000	0.000	0.000
40	C	46	HIS	0	-0.024	0.002	25.276	0.009	0.009	0.000	0.000	0.000	0.000
41	C	47	SER	0	0.023	-0.015	21.372	0.002	0.002	0.000	0.000	0.000	0.000
42	C	48	ALA	0	0.005	0.002	22.636	0.004	0.004	0.000	0.000	0.000	0.000
43	C	49	VAL	0	-0.022	-0.014	17.070	-0.013	-0.013	0.000	0.000	0.000	0.000
44	C	50	VAL	0	0.037	0.033	20.465	0.006	0.006	0.000	0.000	0.000	0.000
45	C	51	THR	0	-0.009	-0.040	16.349	-0.010	-0.010	0.000	0.000	0.000	0.000
46	C	52	GLY	0	0.052	0.030	17.933	0.032	0.032	0.000	0.000	0.000	0.000
47	C	53	ASN	0	-0.129	-0.084	16.326	0.056	0.056	0.000	0.000	0.000	0.000
48	C	54	ASN	0	-0.025	0.000	19.932	0.035	0.035	0.000	0.000	0.000	0.000
49	C	55	LYS	1	0.838	0.933	16.577	0.365	0.365	0.000	0.000	0.000	0.000
50	C	56	LEU	0	0.055	0.026	21.852	-0.011	-0.011	0.000	0.000	0.000	0.000
51	C	57	TYR	0	-0.078	-0.040	16.210	0.016	0.016	0.000	0.000	0.000	0.000
52	C	58	MET	0	0.014	0.018	20.553	-0.007	-0.007	0.000	0.000	0.000	0.000
53	C	59	PHE	0	-0.031	-0.031	18.293	0.001	0.001	0.000	0.000	0.000	0.000
54	C	60	GLY	0	0.084	0.049	22.060	-0.003	-0.003	0.000	0.000	0.000	0.000
55	C	61	SER	0	-0.078	-0.074	23.995	0.008	0.008	0.000	0.000	0.000	0.000
56	C	62	ASN	0	-0.010	-0.035	27.740	-0.012	-0.012	0.000	0.000	0.000	0.000
57	C	63	ASN	0	0.008	0.015	29.932	0.005	0.005	0.000	0.000	0.000	0.000
58	C	64	TRP	0	-0.004	-0.011	33.089	0.003	0.003	0.000	0.000	0.000	0.000
59	C	65	GLY	0	0.063	0.040	32.387	-0.001	-0.001	0.000	0.000	0.000	0.000
60	C	66	GLN	0	0.016	-0.002	29.350	0.001	0.001	0.000	0.000	0.000	0.000
61	C	67	LEU	0	-0.025	-0.005	24.939	-0.009	-0.009	0.000	0.000	0.000	0.000
62	C	68	GLY	0	0.023	0.016	27.433	-0.008	-0.008	0.000	0.000	0.000	0.000
63	C	69	LEU	0	-0.077	-0.049	24.242	-0.001	-0.001	0.000	0.000	0.000	0.000
64	C	70	GLY	0	0.023	0.014	28.247	0.005	0.005	0.000	0.000	0.000	0.000
65	C	71	SER	0	-0.079	-0.039	29.731	0.006	0.006	0.000	0.000	0.000	0.000
66	C	72	LYS	1	0.897	0.926	31.706	0.025	0.025	0.000	0.000	0.000	0.000
67	C	73	SER	0	-0.021	0.001	29.309	0.002	0.002	0.000	0.000	0.000	0.000
68	C	74	ALA	0	0.030	0.013	27.128	-0.007	-0.007	0.000	0.000	0.000	0.000
69	C	75	ILE	0	-0.029	-0.010	22.187	0.002	0.002	0.000	0.000	0.000	0.000
70	C	76	SER	0	0.017	0.019	21.271	-0.008	-0.008	0.000	0.000	0.000	0.000
71	C	77	LYS	1	0.930	0.956	16.752	0.078	0.078	0.000	0.000	0.000	0.000
72	C	78	PRO	0	0.029	0.021	14.542	0.002	0.002	0.000	0.000	0.000	0.000
73	C	79	THR	0	-0.049	-0.024	17.597	0.020	0.020	0.000	0.000	0.000	0.000
74	C	80	CYM	-1	-0.772	-0.827	19.128	-0.163	-0.163	0.000	0.000	0.000	0.000
75	C	81	VAL	0	0.076	0.038	20.784	0.022	0.022	0.000	0.000	0.000	0.000
76	C	82	LYS	1	0.907	0.925	21.534	0.083	0.083	0.000	0.000	0.000	0.000
77	C	83	ALA	0	0.023	0.013	25.585	-0.001	-0.001	0.000	0.000	0.000	0.000
78	C	84	LEU	0	0.035	0.021	26.597	0.003	0.003	0.000	0.000	0.000	0.000
79	C	85	LYS	1	0.762	0.848	20.945	0.148	0.148	0.000	0.000	0.000	0.000
80	C	86	PRO	0	-0.042	-0.020	26.256	-0.006	-0.006	0.000	0.000	0.000	0.000
81	C	87	GLU	-1	-0.769	-0.851	28.414	-0.102	-0.102	0.000	0.000	0.000	0.000
82	C	88	LYS	1	0.888	0.948	25.839	0.146	0.146	0.000	0.000	0.000	0.000
83	C	89	VAL	0	0.015	0.013	25.217	0.006	0.006	0.000	0.000	0.000	0.000
84	C	90	LYS	1	0.800	0.892	25.517	0.164	0.164	0.000	0.000	0.000	0.000
85	C	91	LEU	0	0.003	0.015	25.985	-0.014	-0.014	0.000	0.000	0.000	0.000
86	C	92	ALA	0	0.010	-0.015	26.031	0.007	0.007	0.000	0.000	0.000	0.000
87	C	93	ALA	0	0.017	0.025	27.719	-0.006	-0.006	0.000	0.000	0.000	0.000
88	C	94	CYS	0	-0.071	-0.019	27.342	-0.001	-0.001	0.000	0.000	0.000	0.000
89	C	95	GLY	0	0.122	0.072	29.686	0.000	0.000	0.000	0.000	0.000	0.000
90	C	96	ARG	1	0.789	0.869	31.448	0.041	0.041	0.000	0.000	0.000	0.000
91	C	97	ASN	0	-0.042	-0.021	33.042	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	98	HIS	0	-0.003	0.003	33.258	0.003	0.003	0.000	0.000	0.000	0.000
93	C	99	THR	0	-0.010	-0.024	27.983	-0.006	-0.006	0.000	0.000	0.000	0.000
94	C	100	LEU	0	-0.007	0.018	31.085	0.005	0.005	0.000	0.000	0.000	0.000
95	C	101	VAL	0	0.002	-0.013	28.100	-0.010	-0.010	0.000	0.000	0.000	0.000
96	C	102	SER	0	0.033	0.030	30.039	0.006	0.006	0.000	0.000	0.000	0.000
97	C	103	THR	0	-0.008	-0.029	29.729	-0.011	-0.011	0.000	0.000	0.000	0.000
98	C	104	GLU	-1	-0.854	-0.938	28.538	-0.156	-0.156	0.000	0.000	0.000	0.000
99	C	105	GLY	0	-0.029	-0.007	31.559	0.004	0.004	0.000	0.000	0.000	0.000
100	C	106	GLY	0	0.009	-0.003	34.402	0.007	0.007	0.000	0.000	0.000	0.000
101	C	107	ASN	0	-0.054	-0.013	34.609	0.008	0.008	0.000	0.000	0.000	0.000
102	C	108	VAL	0	0.022	0.008	34.246	-0.009	-0.009	0.000	0.000	0.000	0.000
103	C	109	TYR	0	-0.093	-0.061	32.388	0.008	0.008	0.000	0.000	0.000	0.000
104	C	110	ALA	0	0.020	0.011	33.611	-0.005	-0.005	0.000	0.000	0.000	0.000
105	C	111	THR	0	-0.036	-0.009	30.565	0.005	0.005	0.000	0.000	0.000	0.000
106	C	112	GLY	0	0.017	-0.002	33.490	-0.004	-0.004	0.000	0.000	0.000	0.000
107	C	113	GLY	0	0.046	0.015	34.803	0.004	0.004	0.000	0.000	0.000	0.000
108	C	114	ASN	0	-0.039	-0.026	37.927	-0.006	-0.006	0.000	0.000	0.000	0.000
109	C	115	ASN	0	0.009	0.023	40.901	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	116	GLU	-1	-0.843	-0.925	43.015	-0.033	-0.033	0.000	0.000	0.000	0.000
111	C	117	GLY	0	0.023	0.007	43.721	0.000	0.000	0.000	0.000	0.000	0.000
112	C	118	GLN	0	0.027	0.004	37.998	0.000	0.000	0.000	0.000	0.000	0.000
113	C	119	LEU	0	-0.042	-0.009	36.258	-0.005	-0.005	0.000	0.000	0.000	0.000
114	C	120	GLY	0	-0.041	-0.016	39.065	-0.003	-0.003	0.000	0.000	0.000	0.000
115	C	121	LEU	0	0.001	-0.022	38.844	0.000	0.000	0.000	0.000	0.000	0.000
116	C	122	GLY	0	0.001	0.005	42.812	0.002	0.002	0.000	0.000	0.000	0.000
117	C	123	ASP	-1	-0.798	-0.863	43.997	-0.038	-0.038	0.000	0.000	0.000	0.000
118	C	124	THR	0	0.036	-0.002	44.402	-0.002	-0.002	0.000	0.000	0.000	0.000
119	C	125	GLU	-1	-0.957	-0.960	43.454	-0.029	-0.029	0.000	0.000	0.000	0.000
120	C	126	GLU	-1	-0.861	-0.917	37.746	-0.035	-0.035	0.000	0.000	0.000	0.000
121	C	127	ARG	1	0.767	0.844	36.668	0.043	0.043	0.000	0.000	0.000	0.000
122	C	128	ASN	0	0.017	0.006	33.465	-0.004	-0.004	0.000	0.000	0.000	0.000
123	C	129	THR	0	-0.052	-0.025	32.259	-0.002	-0.002	0.000	0.000	0.000	0.000
124	C	130	PHE	0	0.045	0.012	27.700	0.001	0.001	0.000	0.000	0.000	0.000
125	C	131	HIS	0	-0.001	0.017	33.072	0.003	0.003	0.000	0.000	0.000	0.000
126	C	132	VAL	0	0.010	-0.003	36.407	-0.003	-0.003	0.000	0.000	0.000	0.000
127	C	133	ILE	0	0.002	0.002	37.342	0.004	0.004	0.000	0.000	0.000	0.000
128	C	134	SER	0	-0.027	-0.023	39.838	-0.002	-0.002	0.000	0.000	0.000	0.000
129	C	135	PHE	0	0.005	0.015	42.476	0.001	0.001	0.000	0.000	0.000	0.000
130	C	136	PHE	0	-0.030	-0.013	38.830	-0.001	-0.001	0.000	0.000	0.000	0.000
131	C	137	THR	0	0.047	0.019	40.118	0.001	0.001	0.000	0.000	0.000	0.000
132	C	138	SER	0	0.026	0.018	38.448	-0.002	-0.002	0.000	0.000	0.000	0.000
133	C	139	GLU	-1	-0.849	-0.887	39.483	-0.069	-0.069	0.000	0.000	0.000	0.000
134	C	140	HIS	0	0.038	0.019	39.458	-0.004	-0.004	0.000	0.000	0.000	0.000
135	C	141	LYS	1	0.869	0.927	36.239	0.080	0.080	0.000	0.000	0.000	0.000
136	C	142	ILE	0	-0.026	-0.009	33.487	0.000	0.000	0.000	0.000	0.000	0.000
137	C	143	LYS	1	0.902	0.973	32.992	0.099	0.099	0.000	0.000	0.000	0.000
138	C	144	GLN	0	0.017	0.003	30.658	-0.004	-0.004	0.000	0.000	0.000	0.000
139	C	145	LEU	0	-0.016	-0.007	30.432	0.007	0.007	0.000	0.000	0.000	0.000
140	C	146	SER	0	0.018	0.001	31.683	-0.003	-0.003	0.000	0.000	0.000	0.000
141	C	147	ALA	0	-0.001	-0.006	32.506	0.003	0.003	0.000	0.000	0.000	0.000
142	C	148	GLY	0	0.098	0.062	33.596	-0.002	-0.002	0.000	0.000	0.000	0.000
143	C	149	SER	0	-0.033	-0.029	35.481	0.001	0.001	0.000	0.000	0.000	0.000
144	C	150	ASN	0	0.011	0.015	37.703	0.001	0.001	0.000	0.000	0.000	0.000
145	C	151	THR	0	0.045	0.041	38.140	0.000	0.000	0.000	0.000	0.000	0.000
146	C	152	SER	0	-0.004	-0.030	36.720	-0.004	-0.004	0.000	0.000	0.000	0.000
147	C	153	ALA	0	0.016	0.021	36.424	0.004	0.004	0.000	0.000	0.000	0.000
148	C	154	ALA	0	-0.009	-0.008	35.769	-0.006	-0.006	0.000	0.000	0.000	0.000
149	C	155	LEU	0	-0.003	0.020	35.712	0.005	0.005	0.000	0.000	0.000	0.000
150	C	156	THR	0	-0.086	-0.054	36.298	-0.005	-0.005	0.000	0.000	0.000	0.000
151	C	157	GLU	-1	-0.840	-0.950	33.819	-0.116	-0.116	0.000	0.000	0.000	0.000
152	C	158	ASP	-1	-0.882	-0.902	38.030	-0.074	-0.074	0.000	0.000	0.000	0.000
153	C	159	GLY	0	0.032	0.019	40.598	0.004	0.004	0.000	0.000	0.000	0.000
154	C	160	ARG	1	0.709	0.805	41.632	0.072	0.072	0.000	0.000	0.000	0.000
155	C	161	LEU	0	0.037	0.021	39.481	-0.005	-0.005	0.000	0.000	0.000	0.000
156	C	162	PHE	0	-0.003	-0.018	40.773	0.005	0.005	0.000	0.000	0.000	0.000
157	C	163	MET	0	-0.006	0.000	39.537	-0.004	-0.004	0.000	0.000	0.000	0.000
158	C	164	TRP	0	-0.020	-0.019	37.514	0.002	0.002	0.000	0.000	0.000	0.000
159	C	165	GLY	0	0.030	0.017	41.294	-0.003	-0.003	0.000	0.000	0.000	0.000
160	C	166	ASP	-1	-0.774	-0.893	42.622	-0.037	-0.037	0.000	0.000	0.000	0.000
161	C	167	ASN	0	-0.034	-0.029	44.009	-0.005	-0.005	0.000	0.000	0.000	0.000
162	C	168	SER	0	-0.014	-0.020	46.141	0.001	0.001	0.000	0.000	0.000	0.000
163	C	169	GLU	-1	-0.797	-0.900	46.270	-0.030	-0.030	0.000	0.000	0.000	0.000
164	C	170	GLY	0	-0.024	-0.014	47.743	-0.001	-0.001	0.000	0.000	0.000	0.000
165	C	171	GLN	0	0.044	0.031	42.130	-0.001	-0.001	0.000	0.000	0.000	0.000
166	C	172	ILE	0	-0.049	-0.017	41.429	-0.004	-0.004	0.000	0.000	0.000	0.000
167	C	173	GLY	0	0.036	0.017	43.852	-0.001	-0.001	0.000	0.000	0.000	0.000
168	C	174	LEU	0	-0.047	-0.023	46.627	0.001	0.001	0.000	0.000	0.000	0.000
169	C	175	LYS	1	0.908	0.943	49.392	0.041	0.041	0.000	0.000	0.000	0.000
170	C	176	ASN	0	0.011	0.001	52.147	0.000	0.000	0.000	0.000	0.000	0.000
171	C	177	VAL	0	-0.047	-0.003	50.808	0.001	0.001	0.000	0.000	0.000	0.000
172	C	178	SER	0	0.045	0.019	50.746	-0.001	-0.001	0.000	0.000	0.000	0.000
173	C	179	ASN	0	-0.019	-0.013	46.540	0.001	0.001	0.000	0.000	0.000	0.000
174	C	180	VAL	0	-0.024	-0.004	45.612	0.001	0.001	0.000	0.000	0.000	0.000
175	C	181	CYS	0	0.003	0.022	45.064	-0.002	-0.002	0.000	0.000	0.000	0.000
176	C	182	VAL	0	-0.010	0.002	44.578	-0.001	-0.001	0.000	0.000	0.000	0.000
177	C	183	PRO	0	-0.036	-0.014	41.472	0.001	0.001	0.000	0.000	0.000	0.000
178	C	184	GLN	0	0.007	0.023	44.036	0.002	0.002	0.000	0.000	0.000	0.000
179	C	185	GLN	0	-0.023	-0.021	45.130	-0.004	-0.004	0.000	0.000	0.000	0.000
180	C	186	VAL	0	-0.007	0.002	44.324	0.003	0.003	0.000	0.000	0.000	0.000
181	C	187	THR	0	-0.030	-0.032	45.461	-0.002	-0.002	0.000	0.000	0.000	0.000
182	C	188	ILE	0	0.017	0.008	45.962	0.002	0.002	0.000	0.000	0.000	0.000
183	C	189	GLY	0	-0.018	0.005	49.613	0.001	0.001	0.000	0.000	0.000	0.000
184	C	190	LYS	1	0.772	0.864	46.572	0.054	0.054	0.000	0.000	0.000	0.000
185	C	191	PRO	0	0.001	0.005	43.462	0.000	0.000	0.000	0.000	0.000	0.000
186	C	192	VAL	0	0.003	0.008	39.083	0.000	0.000	0.000	0.000	0.000	0.000
187	C	193	SER	0	-0.051	-0.046	37.543	-0.004	-0.004	0.000	0.000	0.000	0.000
188	C	194	TRP	0	0.029	0.007	28.906	-0.010	-0.010	0.000	0.000	0.000	0.000
189	C	195	ILE	0	-0.022	-0.025	34.787	0.007	0.007	0.000	0.000	0.000	0.000
190	C	196	SER	0	-0.029	0.001	33.429	-0.006	-0.006	0.000	0.000	0.000	0.000
191	C	197	CYS	0	0.002	-0.005	34.953	0.005	0.005	0.000	0.000	0.000	0.000
192	C	198	GLY	0	0.062	0.030	34.349	-0.005	-0.005	0.000	0.000	0.000	0.000
193	C	199	TYR	0	-0.156	-0.111	31.698	0.000	0.000	0.000	0.000	0.000	0.000
194	C	200	TYR	0	0.052	0.006	37.052	0.001	0.001	0.000	0.000	0.000	0.000
195	C	201	HIS	0	-0.015	-0.007	37.873	0.004	0.004	0.000	0.000	0.000	0.000
196	C	202	SER	0	0.005	-0.009	38.746	-0.005	-0.005	0.000	0.000	0.000	0.000
197	C	203	ALA	0	0.012	0.012	38.182	0.003	0.003	0.000	0.000	0.000	0.000
198	C	204	PHE	0	-0.024	-0.019	38.228	-0.004	-0.004	0.000	0.000	0.000	0.000
199	C	205	VAL	0	0.028	0.026	37.088	0.003	0.003	0.000	0.000	0.000	0.000
200	C	206	THR	0	0.019	-0.005	39.919	-0.003	-0.003	0.000	0.000	0.000	0.000
201	C	207	THR	0	0.002	-0.011	40.472	-0.003	-0.003	0.000	0.000	0.000	0.000
202	C	208	ASP	-1	-0.860	-0.881	41.876	-0.061	-0.061	0.000	0.000	0.000	0.000
203	C	209	GLY	0	0.049	0.030	41.020	0.002	0.002	0.000	0.000	0.000	0.000
204	C	210	GLU	-1	-0.795	-0.860	42.080	-0.052	-0.052	0.000	0.000	0.000	0.000
205	C	211	LEU	0	0.028	0.016	39.173	-0.003	-0.003	0.000	0.000	0.000	0.000
206	C	212	TYR	0	-0.058	-0.055	42.265	0.005	0.005	0.000	0.000	0.000	0.000
207	C	213	VAL	0	0.002	-0.001	41.409	-0.003	-0.003	0.000	0.000	0.000	0.000
208	C	214	PHE	0	-0.028	-0.016	41.930	0.002	0.002	0.000	0.000	0.000	0.000
209	C	215	GLY	0	0.031	0.011	43.309	-0.003	-0.003	0.000	0.000	0.000	0.000
210	C	216	GLU	-1	-0.822	-0.886	44.136	-0.034	-0.034	0.000	0.000	0.000	0.000
211	C	217	PRO	0	-0.040	-0.026	45.061	-0.002	-0.002	0.000	0.000	0.000	0.000
212	C	218	GLU	-1	-0.869	-0.941	45.712	-0.028	-0.028	0.000	0.000	0.000	0.000
213	C	219	ASN	0	-0.079	-0.062	42.753	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	220	GLY	0	0.063	0.034	43.395	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	221	LYS	1	0.751	0.865	40.124	0.038	0.038	0.000	0.000	0.000	0.000
216	C	222	LEU	0	-0.031	-0.004	40.980	-0.003	-0.003	0.000	0.000	0.000	0.000
217	C	223	GLY	0	0.030	0.015	43.594	-0.002	-0.002	0.000	0.000	0.000	0.000
218	C	224	LEU	0	-0.022	-0.013	44.353	0.000	0.000	0.000	0.000	0.000	0.000
219	C	225	PRO	0	0.027	0.019	48.006	0.001	0.001	0.000	0.000	0.000	0.000
220	C	226	ASN	0	0.061	0.000	51.292	0.000	0.000	0.000	0.000	0.000	0.000
221	C	227	GLN	0	0.004	0.004	53.281	0.001	0.001	0.000	0.000	0.000	0.000
222	C	228	LEU	0	0.004	0.001	51.354	0.001	0.001	0.000	0.000	0.000	0.000
223	C	229	LEU	0	0.020	0.032	48.673	-0.001	-0.001	0.000	0.000	0.000	0.000
224	C	230	GLY	0	0.000	0.000	51.776	0.000	0.000	0.000	0.000	0.000	0.000
225	C	231	ASN	0	-0.083	-0.054	53.432	0.001	0.001	0.000	0.000	0.000	0.000
226	C	232	HIS	0	-0.017	-0.010	48.302	0.000	0.000	0.000	0.000	0.000	0.000
227	C	233	ARG	1	0.798	0.893	48.197	0.031	0.031	0.000	0.000	0.000	0.000
228	C	234	THR	0	-0.052	-0.035	49.689	0.000	0.000	0.000	0.000	0.000	0.000
229	C	235	PRO	0	-0.026	-0.005	45.688	0.000	0.000	0.000	0.000	0.000	0.000
230	C	236	GLN	0	-0.025	-0.013	47.030	0.003	0.003	0.000	0.000	0.000	0.000
231	C	237	LEU	0	0.016	0.012	46.460	-0.002	-0.002	0.000	0.000	0.000	0.000
232	C	238	VAL	0	0.009	-0.005	43.170	0.002	0.002	0.000	0.000	0.000	0.000
233	C	239	SER	0	-0.045	-0.050	45.879	-0.001	-0.001	0.000	0.000	0.000	0.000
234	C	240	GLU	-1	-0.936	-0.944	46.496	-0.040	-0.040	0.000	0.000	0.000	0.000
235	C	241	ILE	0	-0.027	-0.001	40.564	0.000	0.000	0.000	0.000	0.000	0.000
236	C	242	PRO	0	-0.028	-0.006	44.525	-0.001	-0.001	0.000	0.000	0.000	0.000
237	C	243	GLU	-1	-0.822	-0.862	40.252	-0.061	-0.061	0.000	0.000	0.000	0.000
238	C	244	LYS	1	0.840	0.902	41.139	0.064	0.064	0.000	0.000	0.000	0.000
239	C	245	VAL	0	0.013	-0.002	37.466	-0.003	-0.003	0.000	0.000	0.000	0.000
240	C	246	ILE	0	-0.065	-0.033	33.521	-0.001	-0.001	0.000	0.000	0.000	0.000
241	C	247	GLN	0	-0.049	-0.034	28.948	-0.005	-0.005	0.000	0.000	0.000	0.000
242	C	248	VAL	0	0.023	0.000	33.890	0.005	0.005	0.000	0.000	0.000	0.000
243	C	249	ALA	0	-0.021	-0.008	30.842	-0.005	-0.005	0.000	0.000	0.000	0.000
244	C	250	CYS	0	-0.010	0.009	32.798	0.005	0.005	0.000	0.000	0.000	0.000
245	C	251	GLY	0	0.054	0.004	32.967	-0.005	-0.005	0.000	0.000	0.000	0.000
246	C	252	GLY	0	-0.045	-0.029	33.916	0.001	0.001	0.000	0.000	0.000	0.000
247	C	253	GLU	-1	-0.809	-0.886	35.775	-0.038	-0.038	0.000	0.000	0.000	0.000
248	C	254	HIS	0	-0.015	-0.004	32.053	0.005	0.005	0.000	0.000	0.000	0.000
249	C	255	THR	0	-0.009	-0.005	35.838	-0.003	-0.003	0.000	0.000	0.000	0.000
250	C	256	VAL	0	0.005	0.006	31.161	0.002	0.002	0.000	0.000	0.000	0.000
251	C	257	VAL	0	0.012	-0.002	34.396	-0.003	-0.003	0.000	0.000	0.000	0.000
252	C	258	LEU	0	-0.008	0.010	30.622	0.000	0.000	0.000	0.000	0.000	0.000
253	C	259	THR	0	0.032	-0.020	34.416	-0.001	-0.001	0.000	0.000	0.000	0.000
254	C	260	GLU	-1	-0.844	-0.920	35.417	-0.073	-0.073	0.000	0.000	0.000	0.000
255	C	261	ASN	0	-0.092	-0.055	37.255	0.001	0.001	0.000	0.000	0.000	0.000
256	C	262	ALA	0	-0.020	0.002	35.986	0.002	0.002	0.000	0.000	0.000	0.000
257	C	263	VAL	0	0.017	0.016	31.152	-0.004	-0.004	0.000	0.000	0.000	0.000
258	C	264	TYR	0	-0.039	-0.058	34.591	0.006	0.006	0.000	0.000	0.000	0.000
259	C	265	THR	0	-0.058	-0.042	34.247	-0.003	-0.003	0.000	0.000	0.000	0.000
260	C	266	PHE	0	-0.005	-0.004	37.291	0.002	0.002	0.000	0.000	0.000	0.000
261	C	267	GLY	0	0.049	0.033	38.975	-0.003	-0.003	0.000	0.000	0.000	0.000
262	C	268	LEU	0	0.013	-0.004	39.121	0.002	0.002	0.000	0.000	0.000	0.000
263	C	269	GLY	0	0.016	-0.007	36.787	-0.004	-0.004	0.000	0.000	0.000	0.000
264	C	270	GLN	0	0.040	0.027	37.269	-0.001	-0.001	0.000	0.000	0.000	0.000
265	C	271	PHE	0	-0.076	-0.045	32.896	0.003	0.003	0.000	0.000	0.000	0.000
266	C	272	GLY	0	0.032	0.011	32.658	-0.001	-0.001	0.000	0.000	0.000	0.000
267	C	273	GLN	0	0.049	0.003	31.665	-0.002	-0.002	0.000	0.000	0.000	0.000
268	C	274	LEU	0	0.021	0.030	32.724	-0.005	-0.005	0.000	0.000	0.000	0.000
269	C	275	GLY	0	-0.019	-0.002	32.695	-0.003	-0.003	0.000	0.000	0.000	0.000
270	C	276	LEU	0	0.033	0.007	33.354	0.000	0.000	0.000	0.000	0.000	0.000
271	C	277	GLY	0	0.041	0.017	36.061	0.002	0.002	0.000	0.000	0.000	0.000
272	C	278	THR	0	-0.053	-0.050	35.568	0.000	0.000	0.000	0.000	0.000	0.000
273	C	279	PHE	0	-0.016	-0.010	37.596	0.002	0.002	0.000	0.000	0.000	0.000
274	C	280	LEU	0	-0.036	0.006	39.766	0.001	0.001	0.000	0.000	0.000	0.000
275	C	281	PHE	0	-0.024	-0.021	39.086	-0.002	-0.002	0.000	0.000	0.000	0.000
276	C	282	GLU	-1	-0.930	-0.966	40.946	-0.032	-0.032	0.000	0.000	0.000	0.000
277	C	283	THR	0	0.008	0.008	41.093	0.001	0.001	0.000	0.000	0.000	0.000
278	C	284	SER	0	0.020	0.000	43.319	-0.002	-0.002	0.000	0.000	0.000	0.000
279	C	285	GLU	-1	-0.847	-0.875	45.573	-0.037	-0.037	0.000	0.000	0.000	0.000
280	C	286	PRO	0	0.002	-0.008	41.702	0.000	0.000	0.000	0.000	0.000	0.000
281	C	287	LYS	1	0.792	0.891	40.391	0.042	0.042	0.000	0.000	0.000	0.000
282	C	288	VAL	0	0.044	0.030	37.642	-0.003	-0.003	0.000	0.000	0.000	0.000
283	C	289	ILE	0	-0.016	-0.010	32.405	0.003	0.003	0.000	0.000	0.000	0.000
284	C	290	GLU	-1	-0.850	-0.926	35.158	-0.054	-0.054	0.000	0.000	0.000	0.000
285	C	291	ASN	0	-0.078	-0.048	32.236	-0.002	-0.002	0.000	0.000	0.000	0.000
286	C	292	ILE	0	0.020	0.009	29.614	-0.001	-0.001	0.000	0.000	0.000	0.000
287	C	293	ARG	1	0.877	0.933	32.567	0.052	0.052	0.000	0.000	0.000	0.000
288	C	294	ASP	-1	-0.909	-0.948	31.324	-0.075	-0.075	0.000	0.000	0.000	0.000
289	C	295	GLN	0	-0.039	-0.009	26.563	-0.012	-0.012	0.000	0.000	0.000	0.000
290	C	296	THR	0	0.013	-0.016	29.390	0.003	0.003	0.000	0.000	0.000	0.000
291	C	297	ILE	0	-0.045	-0.022	26.956	-0.009	-0.009	0.000	0.000	0.000	0.000
292	C	298	SER	0	-0.055	-0.036	24.472	0.002	0.002	0.000	0.000	0.000	0.000
293	C	299	TYR	0	-0.062	-0.038	23.488	-0.001	-0.001	0.000	0.000	0.000	0.000
294	C	300	ILE	0	0.015	0.026	26.319	0.002	0.002	0.000	0.000	0.000	0.000
295	C	301	SER	0	-0.038	-0.019	24.968	-0.002	-0.002	0.000	0.000	0.000	0.000
296	C	302	CYS	0	0.022	0.024	26.955	0.007	0.007	0.000	0.000	0.000	0.000
297	C	303	GLY	0	0.015	0.022	28.347	-0.005	-0.005	0.000	0.000	0.000	0.000
298	C	304	GLU	-1	-0.938	-0.979	29.058	-0.041	-0.041	0.000	0.000	0.000	0.000
299	C	305	ASN	0	0.074	0.046	30.932	-0.002	-0.002	0.000	0.000	0.000	0.000
300	C	306	HIS	0	-0.026	-0.023	23.974	0.010	0.010	0.000	0.000	0.000	0.000
301	C	307	THR	0	0.014	0.019	28.039	-0.004	-0.004	0.000	0.000	0.000	0.000
302	C	308	ALA	0	-0.010	-0.015	23.208	0.001	0.001	0.000	0.000	0.000	0.000
303	C	309	LEU	0	0.004	0.016	24.786	-0.001	-0.001	0.000	0.000	0.000	0.000
304	C	310	ILE	0	-0.027	-0.011	20.281	-0.004	-0.004	0.000	0.000	0.000	0.000
305	C	311	THR	0	0.054	0.023	23.028	0.002	0.002	0.000	0.000	0.000	0.000
306	C	312	ASP	-1	-0.762	-0.859	24.027	-0.144	-0.144	0.000	0.000	0.000	0.000
307	C	313	ILE	0	-0.092	-0.043	21.568	-0.013	-0.013	0.000	0.000	0.000	0.000
308	C	314	GLY	0	0.001	0.001	19.585	-0.022	-0.022	0.000	0.000	0.000	0.000
309	C	315	LEU	0	-0.001	0.011	18.222	-0.018	-0.018	0.000	0.000	0.000	0.000
310	C	316	MET	0	-0.021	-0.011	18.492	-0.005	-0.005	0.000	0.000	0.000	0.000
311	C	317	TYR	0	0.001	-0.009	21.079	0.010	0.010	0.000	0.000	0.000	0.000
312	C	318	THR	0	-0.039	-0.038	22.154	-0.002	-0.002	0.000	0.000	0.000	0.000
313	C	319	PHE	0	0.013	0.010	25.015	0.005	0.005	0.000	0.000	0.000	0.000
314	C	320	GLY	0	0.044	0.016	28.297	-0.004	-0.004	0.000	0.000	0.000	0.000
315	C	321	ASP	-1	-0.786	-0.893	29.438	-0.027	-0.027	0.000	0.000	0.000	0.000
316	C	322	GLY	0	0.063	0.023	26.225	-0.005	-0.005	0.000	0.000	0.000	0.000
317	C	323	ARG	1	0.841	0.908	25.453	0.025	0.025	0.000	0.000	0.000	0.000
318	C	324	HIS	0	-0.023	-0.026	23.574	-0.011	-0.011	0.000	0.000	0.000	0.000
319	C	325	GLY	0	0.100	0.055	21.268	0.001	0.001	0.000	0.000	0.000	0.000
320	C	326	LYS	1	0.725	0.847	20.928	0.038	0.038	0.000	0.000	0.000	0.000
321	C	327	LEU	0	0.034	0.033	22.182	-0.011	-0.011	0.000	0.000	0.000	0.000
322	C	328	GLY	0	-0.004	0.002	18.448	-0.011	-0.011	0.000	0.000	0.000	0.000
323	C	329	LEU	0	-0.021	0.001	18.270	-0.008	-0.008	0.000	0.000	0.000	0.000
324	C	330	GLY	0	-0.012	-0.021	18.276	0.004	0.004	0.000	0.000	0.000	0.000
325	C	331	LEU	0	-0.054	-0.025	16.137	-0.003	-0.003	0.000	0.000	0.000	0.000
326	C	332	GLU	-1	-0.940	-0.963	18.988	0.040	0.040	0.000	0.000	0.000	0.000
327	C	333	ASN	0	0.003	0.013	22.611	0.001	0.001	0.000	0.000	0.000	0.000
328	C	334	PHE	0	-0.012	-0.009	21.982	-0.005	-0.005	0.000	0.000	0.000	0.000
329	C	335	THR	0	-0.064	-0.038	26.277	-0.002	-0.002	0.000	0.000	0.000	0.000
330	C	336	ASN	0	0.036	0.017	28.066	-0.003	-0.003	0.000	0.000	0.000	0.000
331	C	337	HIS	0	-0.003	0.005	26.495	0.006	0.006	0.000	0.000	0.000	0.000
332	C	338	PHE	0	0.028	0.006	29.791	-0.004	-0.004	0.000	0.000	0.000	0.000
333	C	339	ILE	0	-0.027	0.012	30.743	0.001	0.001	0.000	0.000	0.000	0.000
334	C	340	PRO	0	0.004	0.005	28.230	0.000	0.000	0.000	0.000	0.000	0.000
335	C	341	THR	0	-0.026	0.007	24.227	0.004	0.004	0.000	0.000	0.000	0.000
336	C	342	LEU	0	0.015	0.014	21.193	-0.006	-0.006	0.000	0.000	0.000	0.000
337	C	343	CYS	0	0.004	0.002	17.954	0.007	0.007	0.000	0.000	0.000	0.000
338	C	344	SER	0	0.019	0.005	18.016	-0.016	-0.016	0.000	0.000	0.000	0.000
339	C	345	ASN	0	-0.032	-0.027	14.118	-0.013	-0.013	0.000	0.000	0.000	0.000
340	C	346	PHE	0	-0.019	-0.024	11.795	-0.015	-0.015	0.000	0.000	0.000	0.000
341	C	347	LEU	0	0.043	0.024	14.798	-0.024	-0.024	0.000	0.000	0.000	0.000
342	C	348	ARG	1	0.889	0.952	8.849	0.230	0.230	0.000	0.000	0.000	0.000
343	C	349	PHE	0	-0.027	-0.017	7.931	-0.069	-0.069	0.000	0.000	0.000	0.000
344	C	350	ILE	0	0.028	0.036	13.172	0.026	0.026	0.000	0.000	0.000	0.000
345	C	351	VAL	0	-0.005	-0.021	14.882	-0.062	-0.062	0.000	0.000	0.000	0.000
346	C	352	LYS	1	0.836	0.926	13.720	0.481	0.481	0.000	0.000	0.000	0.000
347	C	353	LEU	0	0.014	0.019	17.790	0.016	0.016	0.000	0.000	0.000	0.000
348	C	354	VAL	0	0.024	-0.001	18.284	-0.013	-0.013	0.000	0.000	0.000	0.000
349	C	355	ALA	0	-0.005	0.015	20.609	0.009	0.009	0.000	0.000	0.000	0.000
350	C	356	CYS	0	0.015	0.012	22.102	-0.001	-0.001	0.000	0.000	0.000	0.000
351	C	357	GLY	0	0.062	0.031	24.699	-0.001	-0.001	0.000	0.000	0.000	0.000
352	C	358	GLY	0	0.028	0.023	26.711	0.004	0.004	0.000	0.000	0.000	0.000
353	C	359	CYS	0	-0.123	-0.056	26.976	0.007	0.007	0.000	0.000	0.000	0.000
354	C	360	HIS	0	-0.032	-0.027	21.949	0.013	0.013	0.000	0.000	0.000	0.000
355	C	361	MET	0	0.010	0.026	19.212	-0.003	-0.003	0.000	0.000	0.000	0.000
356	C	362	VAL	0	-0.030	-0.021	16.985	0.000	0.000	0.000	0.000	0.000	0.000
357	C	363	VAL	0	0.047	0.029	15.244	-0.001	-0.001	0.000	0.000	0.000	0.000
358	C	364	PHE	0	0.000	-0.003	12.207	-0.024	-0.024	0.000	0.000	0.000	0.000
359	C	365	ALA	0	0.050	0.023	12.147	0.035	0.035	0.000	0.000	0.000	0.000
360	C	366	ALA	0	0.002	-0.005	9.834	-0.093	-0.093	0.000	0.000	0.000	0.000
361	C	367	PRO	0	-0.035	-0.001	6.706	0.103	0.103	0.000	0.000	0.000	0.000
362	C	368	HIS	0	-0.009	-0.004	9.845	-0.044	-0.044	0.000	0.000	0.000	0.000

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