FMO DATABASE

FMODB ID: 632LZ

Calculation Name: 5RFZ-A-Xray146

Preferred Name:

Target Type:

Ligand Name: n-(2-chloropyridin-3-yl)acetamide

ligand 3-letter code: T8V

PDB ID: 5RFZ

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-06

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Selected crystal waters in PDB
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	352
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4514366.955525
FMO2-HF: Nuclear repulsion	4388744.169175
FMO2-HF: Total energy	-125622.78635
FMO2-MP2: Total energy	-125975.142765

3D Structure

Snapshot

Ligand structure

T8V

Ligand Interaction

Ligand binding energy (frag 1-144,146-304 : frag 305)

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.
-35.5456	-19.7023	14.7473	-10.6116	-19.9790	0.0130

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T8V )

Summations of interaction energy for fragment #305(A:404:T8V )

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.
-37.773	-21.553	14.758	-10.775	-20.199	-0.014

Interaction energy analysis for fragmet #305(A:404:T8V )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.088 / q_NPA : -0.122

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].
1	A	1	SER	1	0.850	0.912	37.791	-0.100	-0.100	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.050	0.036	34.798	0.014	0.014	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.026	0.007	29.114	0.001	0.001	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.949	0.968	27.330	-0.186	-0.186	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.891	0.959	21.979	-0.027	-0.027	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.027	0.001	24.113	0.037	0.037	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.026	0.026	20.091	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.012	-0.010	21.530	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.022	0.006	21.677	0.057	0.057	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.008	-0.029	18.486	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.032	19.864	0.044	0.044	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.877	0.938	21.681	-0.261	-0.261	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.049	0.029	15.898	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.832	-0.898	17.118	0.882	0.882	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.041	-0.010	17.843	0.098	0.098	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.052	-0.020	17.514	-0.081	-0.081	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.040	0.024	11.358	-0.097	-0.097	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	-0.006	12.554	-0.074	-0.074	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.025	-0.011	9.133	0.399	0.399	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.021	-0.019	8.422	-0.601	-0.601	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.063	0.044	7.366	1.168	1.168	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.056	-0.016	8.084	-0.783	-0.783	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.012	0.016	8.812	0.156	0.156	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.005	-0.009	7.118	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.042	0.000	3.364	0.152	0.833	0.310	-0.174	-0.816	0.001
26	A	26	THR	0	-0.016	-0.027	4.540	-2.139	-1.921	0.000	-0.042	-0.176	0.000
27	A	27	LEU	0	-0.033	-0.017	2.736	2.942	4.531	2.024	-0.925	-2.687	-0.007
28	A	28	ASN	0	-0.064	-0.036	4.653	-2.259	-2.060	0.004	-0.052	-0.150	0.000
29	A	29	GLY	0	0.032	0.010	8.052	-0.439	-0.439	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.001	-0.002	10.934	0.121	0.121	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.015	-0.010	14.338	-0.083	-0.083	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.018	-0.006	17.300	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.784	-0.885	20.492	0.208	0.208	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.859	-0.901	22.114	0.305	0.305	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.010	0.006	17.614	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.000	-0.011	13.052	0.053	0.053	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.015	-0.004	13.331	-0.105	-0.105	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.026	0.006	8.657	0.317	0.317	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.053	0.037	4.921	-0.154	-0.154	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.840	0.892	7.251	2.060	2.060	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.036	-0.024	2.482	-3.594	-2.121	3.181	-2.112	-2.543	-0.015
42	A	42	VAL	0	0.010	0.010	5.538	0.112	0.228	-0.001	-0.003	-0.111	0.000
43	A	43	ILE	0	-0.046	-0.035	6.573	0.514	0.514	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.101	-0.037	7.129	0.104	0.104	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.015	-0.005	7.350	0.526	0.526	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.025	-0.029	4.669	-0.624	-0.509	-0.001	-0.012	-0.102	0.000
47	A	47	GLU	-1	-0.890	-0.938	6.524	-1.882	-1.882	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.803	-0.879	9.883	-0.851	-0.851	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.005	0.004	4.906	0.364	0.364	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.001	0.022	8.551	-0.051	-0.051	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.085	-0.059	11.631	0.130	0.130	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.027	0.051	9.978	0.272	0.272	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.017	0.006	12.846	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.042	-0.029	8.420	0.153	0.153	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.825	-0.907	14.199	-0.302	-0.302	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.864	-0.933	17.726	-0.319	-0.319	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.013	-0.018	12.079	0.087	0.087	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.041	-0.022	14.555	0.163	0.163	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.002	0.014	16.459	0.110	0.110	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.806	0.905	17.165	0.273	0.273	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.856	0.957	12.042	-0.169	-0.169	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.003	-0.007	16.915	-0.069	-0.069	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.050	0.035	17.297	0.047	0.047	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.062	0.054	17.520	0.074	0.074	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.029	-0.016	14.783	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.029	0.021	11.574	0.123	0.123	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.003	0.016	12.545	-0.148	-0.148	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.025	0.013	12.013	0.306	0.306	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.035	-0.011	13.496	-0.161	-0.161	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.073	0.036	14.388	0.192	0.192	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.018	0.010	16.723	-0.133	-0.133	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.010	-0.008	16.950	0.211	0.211	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.018	-0.001	19.425	-0.081	-0.081	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.007	0.014	15.259	0.111	0.111	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.008	0.002	17.296	-0.097	-0.097	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.895	0.954	18.719	-0.382	-0.382	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.004	0.003	16.142	-0.036	-0.036	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.052	-0.038	19.586	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.005	-0.007	20.637	-0.056	-0.056	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.878	0.937	16.564	-0.074	-0.074	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.018	0.008	17.590	-0.048	-0.048	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.002	0.022	13.910	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.000	0.009	15.029	0.097	0.097	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.048	-0.028	14.508	-0.075	-0.075	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.034	0.003	9.548	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.015	0.014	9.501	-0.283	-0.283	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.033	-0.021	11.064	0.037	0.037	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.910	0.961	13.155	0.185	0.185	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.004	-0.021	12.360	-0.041	-0.041	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.833	0.915	16.700	-0.193	-0.193	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.018	-0.004	18.017	0.030	0.030	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.884	-0.951	20.891	0.410	0.410	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.036	-0.012	23.002	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.023	-0.004	22.732	0.029	0.029	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.008	-0.008	20.218	0.015	0.015	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.014	-0.004	22.850	-0.043	-0.043	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.868	0.934	21.701	-0.748	-0.748	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.025	0.025	22.975	0.024	0.024	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.058	-0.008	22.328	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.902	0.917	24.942	-0.174	-0.174	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.086	-0.070	21.224	0.009	0.009	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.957	0.971	22.663	-0.067	-0.067	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.014	0.017	18.035	0.025	0.025	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.009	-0.001	19.583	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.829	0.889	15.721	0.669	0.669	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.043	-0.017	16.930	0.040	0.040	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.056	0.016	19.913	-0.086	-0.086	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.021	0.007	20.003	0.018	0.018	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.009	-0.007	20.812	0.038	0.038	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.028	-0.002	21.130	0.047	0.047	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.009	-0.027	19.861	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.004	0.005	13.401	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.020	0.024	17.993	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.015	0.008	11.412	-0.048	-0.048	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.008	0.008	13.728	0.026	0.026	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.054	0.046	10.040	0.113	0.113	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.045	-0.005	9.130	-0.462	-0.462	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.062	0.022	6.008	1.272	1.272	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.018	-0.014	7.752	-0.557	-0.557	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.042	0.015	9.468	-0.620	-0.620	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.064	-0.019	11.446	-0.582	-0.582	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.018	-0.014	12.294	0.340	0.340	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.083	-0.034	11.789	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.026	0.001	13.859	-0.208	-0.208	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.009	14.516	0.103	0.103	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.002	-0.001	10.679	-0.180	-0.180	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.006	0.004	17.101	0.045	0.045	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.025	0.003	14.412	0.025	0.025	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.025	0.008	16.943	0.029	0.029	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.007	0.036	13.794	-0.102	-0.102	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.717	0.817	16.097	0.439	0.439	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.030	0.010	18.244	-0.054	-0.054	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.028	0.023	16.780	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.004	-0.025	15.611	-0.119	-0.119	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.026	-0.015	12.463	-0.149	-0.149	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.020	-0.014	10.486	0.180	0.180	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.897	0.941	11.843	0.226	0.226	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.018	0.007	10.747	0.123	0.123	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.035	-0.021	11.180	0.050	0.050	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.008	0.005	5.896	0.076	0.076	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.053	0.044	6.349	-0.835	-0.835	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.041	0.018	2.868	-4.142	0.259	3.624	-2.288	-5.737	0.006
143	A	143	GLY	0	0.048	0.028	2.237	-9.495	-7.041	2.677	-1.740	-3.392	0.023
144	A	144	SER	0	-0.023	-0.024	3.406	-4.927	-4.400	0.046	0.141	-0.714	0.001
146	A	146	GLY	0	0.081	0.018	4.035	-0.525	1.813	0.007	-1.395	-0.949	-0.003
147	A	147	SER	0	-0.040	-0.021	7.081	-0.193	-0.193	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.029	-0.025	9.095	-0.690	-0.690	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.017	-0.020	11.965	0.124	0.124	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.031	-0.035	14.435	-0.061	-0.061	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.006	-0.007	18.074	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.033	-0.009	21.742	0.018	0.018	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.934	-0.954	24.674	0.052	0.052	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.075	0.033	28.154	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.844	-0.909	28.713	0.199	0.199	0.000	0.000	0.000	0.000
156	A	156	CYS	0	0.000	0.009	25.483	0.020	0.020	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.004	0.005	20.133	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.028	-0.008	21.756	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.059	0.013	16.259	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.008	0.030	16.261	-0.022	-0.022	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.022	0.011	7.819	-0.132	-0.132	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.019	0.040	7.856	0.298	0.298	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.035	0.017	4.287	-1.747	-1.400	0.000	-0.090	-0.257	0.000
164	A	164	HIS	0	-0.013	-0.018	3.664	-0.876	-0.637	0.010	-0.071	-0.179	0.000
165	A	165	MET	0	-0.005	0.018	2.605	-5.364	-4.306	2.868	-1.840	-2.086	-0.019
166	A	166	GLU	-1	-0.882	-0.917	4.162	-0.063	0.026	-0.001	-0.008	-0.079	0.000
167	A	167	LEU	0	-0.019	0.001	5.889	-0.532	-0.532	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.021	-0.002	9.308	0.187	0.187	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.027	-0.015	11.559	0.127	0.127	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.015	0.017	10.296	0.215	0.215	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.037	-0.004	11.015	0.258	0.258	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.037	-0.030	6.469	-0.324	-0.324	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.049	0.019	7.121	0.426	0.426	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.032	-0.004	6.776	-0.958	-0.958	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.035	-0.005	8.855	0.150	0.150	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.731	-0.847	11.277	-0.478	-0.478	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.006	-0.011	13.091	-0.104	-0.104	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.909	-0.932	14.850	-0.178	-0.178	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.018	0.013	12.143	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.040	-0.025	12.681	-0.123	-0.123	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.052	0.011	7.145	0.024	0.024	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.058	-0.017	12.729	0.261	0.261	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.039	0.004	13.587	-0.179	-0.179	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.051	-0.026	15.635	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.029	0.000	10.474	-0.052	-0.052	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.018	0.011	11.171	0.177	0.177	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.691	-0.774	6.771	-2.634	-2.634	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.868	0.937	8.043	1.860	1.860	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.009	0.002	6.557	-0.902	-0.902	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.000	-0.013	9.397	0.514	0.514	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.009	0.014	12.445	-0.181	-0.181	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.028	0.000	9.869	0.349	0.349	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.004	0.010	13.319	-0.105	-0.105	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.026	0.018	14.499	0.013	0.013	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.020	0.018	16.062	0.060	0.060	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.005	-0.013	19.207	-0.031	-0.031	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.814	-0.881	18.864	-0.492	-0.492	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.025	-0.038	20.711	0.028	0.028	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.018	-0.011	22.888	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.022	-0.002	21.306	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.010	-0.030	25.807	0.030	0.030	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.017	0.006	28.283	0.021	0.021	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.005	-0.019	24.104	0.028	0.028	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.013	0.014	28.008	0.025	0.025	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.010	0.006	29.827	0.018	0.018	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.019	0.019	30.097	0.015	0.015	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.002	-0.001	29.275	0.010	0.010	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.001	0.001	31.380	0.013	0.013	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.007	-0.034	34.711	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.015	32.760	0.009	0.009	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.004	0.001	34.692	0.014	0.014	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.012	0.017	36.099	0.008	0.008	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.009	-0.001	36.821	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.086	-0.052	35.593	0.017	0.017	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.037	-0.018	38.644	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.826	-0.900	36.762	0.020	0.020	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.853	0.900	39.418	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.027	-0.011	37.087	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.018	0.007	37.789	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.011	0.002	40.962	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.011	0.015	42.846	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.932	0.957	45.463	0.035	0.035	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.032	-0.001	44.875	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.049	-0.005	44.774	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.048	-0.052	40.716	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.012	0.009	43.164	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.094	0.046	37.446	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.009	0.007	38.987	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.815	-0.858	40.334	-0.123	-0.123	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.044	0.015	33.879	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.017	-0.007	35.328	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.042	-0.002	35.751	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.011	-0.011	36.192	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.019	0.002	32.310	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.021	0.007	31.877	-0.023	-0.023	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.888	0.962	31.905	0.165	0.165	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.025	-0.021	31.478	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.049	-0.012	26.632	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.033	0.009	27.028	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.867	-0.897	25.741	-0.351	-0.351	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.010	0.002	28.586	0.027	0.027	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.011	-0.001	31.336	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.035	-0.003	32.566	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.003	-0.036	35.070	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.849	-0.913	33.514	-0.141	-0.141	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.006	0.003	29.330	0.017	0.017	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.024	-0.011	33.720	0.011	0.011	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.836	-0.908	37.258	-0.079	-0.079	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.051	-0.024	31.076	0.012	0.012	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.042	-0.020	33.009	0.013	0.013	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.032	0.028	36.055	0.008	0.008	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.015	-0.024	37.244	0.007	0.007	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.022	0.019	33.719	0.007	0.007	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.045	-0.021	38.399	0.004	0.004	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.024	-0.014	41.125	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.041	-0.014	39.227	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.059	-0.054	40.051	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.008	0.014	43.063	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.033	0.000	41.858	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.076	0.059	42.237	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.057	0.021	37.656	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.004	-0.007	39.726	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.759	-0.837	41.796	-0.059	-0.059	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.024	0.012	37.241	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.067	-0.040	37.488	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.020	0.023	38.554	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.013	-0.014	39.496	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.008	-0.003	32.673	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.884	0.926	36.420	0.102	0.102	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.874	-0.947	38.379	-0.093	-0.093	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.046	-0.015	35.414	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.055	-0.019	31.899	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.064	-0.026	35.446	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.018	0.002	38.631	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.026	0.026	35.747	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.030	-0.017	32.677	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.050	-0.017	36.782	0.014	0.014	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.037	0.020	36.745	0.006	0.006	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.870	0.958	37.723	0.051	0.051	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.012	-0.003	33.521	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.032	-0.005	33.505	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.022	-0.007	31.985	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.034	-0.008	31.261	0.009	0.009	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.013	-0.013	27.467	0.004	0.004	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.027	0.000	29.792	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.039	-0.004	24.818	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.013	-0.020	29.279	0.020	0.020	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.727	-0.815	24.867	-0.037	-0.037	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.730	-0.820	23.050	-0.226	-0.226	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.769	-0.864	18.864	-0.228	-0.228	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.062	-0.022	23.000	0.044	0.044	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.047	0.031	24.511	-0.012	-0.012	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.046	0.002	27.142	0.023	0.023	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.022	0.010	28.455	0.016	0.016	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.741	-0.802	24.943	0.024	0.024	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.003	0.002	28.246	0.023	0.023	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.061	0.034	31.305	0.013	0.013	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.892	0.961	25.831	-0.060	-0.060	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.003	-0.023	28.182	0.017	0.017	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.090	-0.052	31.696	0.008	0.008	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.079	-0.052	34.981	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.027	0.002	34.001	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.050	-0.029	31.910	0.007	0.007	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.886	-0.925	30.898	0.188	0.188	0.000	0.000	0.000	0.000
306	A	503	HOH	0	-0.015	-0.035	23.062	0.004	0.004	0.000	0.000	0.000	0.000
307	A	515	HOH	0	-0.047	-0.038	45.583	0.001	0.001	0.000	0.000	0.000	0.000
308	A	516	HOH	0	-0.059	-0.053	22.386	0.002	0.002	0.000	0.000	0.000	0.000
309	A	517	HOH	0	-0.031	-0.023	22.205	-0.013	-0.013	0.000	0.000	0.000	0.000
310	A	529	HOH	0	-0.013	-0.019	19.133	-0.026	-0.026	0.000	0.000	0.000	0.000
311	A	532	HOH	0	-0.011	-0.009	27.559	0.004	0.004	0.000	0.000	0.000	0.000
312	A	539	HOH	0	-0.060	-0.049	19.336	0.030	0.030	0.000	0.000	0.000	0.000
313	A	542	HOH	0	-0.052	-0.044	41.096	0.000	0.000	0.000	0.000	0.000	0.000
314	A	549	HOH	0	-0.086	-0.057	28.705	0.012	0.012	0.000	0.000	0.000	0.000
315	A	558	HOH	0	0.002	-0.001	49.491	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	561	HOH	0	-0.007	-0.008	9.974	0.262	0.262	0.000	0.000	0.000	0.000
317	A	565	HOH	0	-0.020	-0.028	14.450	0.022	0.022	0.000	0.000	0.000	0.000
318	A	568	HOH	0	-0.018	-0.028	16.648	-0.018	-0.018	0.000	0.000	0.000	0.000
319	A	571	HOH	0	-0.007	-0.024	21.655	0.005	0.005	0.000	0.000	0.000	0.000
320	A	581	HOH	0	-0.036	-0.047	16.202	-0.018	-0.018	0.000	0.000	0.000	0.000
321	A	582	HOH	0	-0.021	-0.020	20.634	0.009	0.009	0.000	0.000	0.000	0.000
322	A	583	HOH	0	-0.028	-0.033	46.479	0.000	0.000	0.000	0.000	0.000	0.000
323	A	584	HOH	0	-0.020	-0.033	23.511	0.018	0.018	0.000	0.000	0.000	0.000
324	A	585	HOH	0	-0.028	-0.038	17.122	-0.021	-0.021	0.000	0.000	0.000	0.000
325	A	586	HOH	0	-0.006	-0.026	12.031	-0.065	-0.065	0.000	0.000	0.000	0.000
326	A	590	HOH	0	-0.006	-0.015	16.656	0.034	0.034	0.000	0.000	0.000	0.000
327	A	592	HOH	0	-0.026	-0.022	22.705	0.018	0.018	0.000	0.000	0.000	0.000
328	A	593	HOH	0	-0.024	-0.034	6.661	-0.088	-0.088	0.000	0.000	0.000	0.000
329	A	596	HOH	0	0.010	0.003	16.948	0.058	0.058	0.000	0.000	0.000	0.000
330	A	611	HOH	0	-0.006	-0.010	5.967	-0.696	-0.696	0.000	0.000	0.000	0.000
331	A	613	HOH	0	-0.004	-0.010	24.234	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	615	HOH	0	0.000	-0.018	16.965	0.023	0.023	0.000	0.000	0.000	0.000
333	A	623	HOH	0	-0.016	-0.016	16.584	0.013	0.013	0.000	0.000	0.000	0.000
334	A	626	HOH	0	-0.012	-0.018	49.032	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	633	HOH	0	-0.018	-0.026	11.592	-0.104	-0.104	0.000	0.000	0.000	0.000
336	A	635	HOH	0	-0.028	-0.049	27.134	0.003	0.003	0.000	0.000	0.000	0.000
337	A	639	HOH	0	-0.006	-0.013	3.540	-1.715	-1.339	0.010	-0.164	-0.221	-0.001
338	A	644	HOH	0	-0.006	-0.008	9.414	-0.039	-0.039	0.000	0.000	0.000	0.000
339	A	656	HOH	0	-0.010	-0.051	11.035	0.042	0.042	0.000	0.000	0.000	0.000
340	A	657	HOH	0	-0.012	-0.016	9.435	-0.136	-0.136	0.000	0.000	0.000	0.000
341	A	668	HOH	0	0.011	-0.004	13.903	0.032	0.032	0.000	0.000	0.000	0.000
342	A	672	HOH	0	0.001	-0.005	12.763	0.090	0.090	0.000	0.000	0.000	0.000
343	A	673	HOH	0	0.012	-0.002	43.092	0.000	0.000	0.000	0.000	0.000	0.000
344	A	674	HOH	0	-0.014	-0.013	26.344	0.007	0.007	0.000	0.000	0.000	0.000
345	A	678	HOH	0	-0.031	-0.030	39.310	0.000	0.000	0.000	0.000	0.000	0.000
346	A	689	HOH	0	-0.009	-0.017	26.964	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	698	HOH	0	0.009	-0.005	29.804	0.002	0.002	0.000	0.000	0.000	0.000
348	A	719	HOH	0	-0.003	-0.020	43.043	0.000	0.000	0.000	0.000	0.000	0.000
349	A	741	HOH	0	-0.014	-0.021	26.607	0.010	0.010	0.000	0.000	0.000	0.000
350	A	742	HOH	0	0.005	0.003	25.786	0.004	0.004	0.000	0.000	0.000	0.000
351	A	812	HOH	0	0.027	0.020	26.476	0.007	0.007	0.000	0.000	0.000	0.000
352	A	827	HOH	0	0.036	0.028	42.608	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T8V )