FMO DATABASE

FMODB ID: 631MZ

Calculation Name: 7JKV-B-Xray198

Preferred Name:

Target Type:

Ligand Name: n-[(2s)-1-({(1s,2s)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1h-indole-2-carboxamide

ligand 3-letter code: V7G

PDB ID: 7JKV

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-03-01

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

DOI:

Apendix: None

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	338
LigandResidueName	V7G
LigandFragmentNumber	303
LigandCharge	None
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4493139.632127
FMO2-HF: Nuclear repulsion	4367824.07118
FMO2-HF: Total energy	-125315.560947
FMO2-MP2: Total energy	-125667.522034

3D Structure

Snapshot

Ligand structure

V7G

Ligand Interaction

Ligand binding energy (frag 1-145,147-302 : frag 303)

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.
-181.0017	-132.3457	96.2093	-44.3359	-100.5294	0.1048

Interactive mode: IFIE and PIEDA for fragment #303(B:401:V7G )

Summations of interaction energy for fragment #303(B:401:V7G )

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.
-180.661	-132.008	96.212	-44.335	-100.531	-0.105

Interaction energy analysis for fragmet #303(B:401:V7G )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.196 / q_NPA : -0.201

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	B	0	GLY	1	0.909	0.940	34.755	-0.305	-0.305	0.000	0.000	0.000	0.000
2	B	1	SER	0	0.051	0.019	31.238	-0.022	-0.022	0.000	0.000	0.000	0.000
3	B	2	GLY	0	0.008	0.024	29.643	0.003	0.003	0.000	0.000	0.000	0.000
4	B	3	PHE	0	-0.016	0.003	26.020	0.014	0.014	0.000	0.000	0.000	0.000
5	B	4	ARG	1	0.943	0.958	23.252	-0.593	-0.593	0.000	0.000	0.000	0.000
6	B	5	LYS	1	0.888	0.940	17.692	-0.772	-0.772	0.000	0.000	0.000	0.000
7	B	6	MET	0	-0.040	-0.015	20.513	-0.013	-0.013	0.000	0.000	0.000	0.000
8	B	7	ALA	0	0.030	0.020	17.512	0.024	0.024	0.000	0.000	0.000	0.000
9	B	8	PHE	0	-0.035	-0.028	19.319	-0.140	-0.140	0.000	0.000	0.000	0.000
10	B	9	PRO	0	-0.003	-0.014	20.013	0.098	0.098	0.000	0.000	0.000	0.000
11	B	10	SER	0	0.020	-0.016	18.012	-0.009	-0.009	0.000	0.000	0.000	0.000
12	B	11	GLY	0	0.033	0.030	19.523	0.054	0.054	0.000	0.000	0.000	0.000
13	B	12	LYS	1	0.808	0.892	21.407	-0.681	-0.681	0.000	0.000	0.000	0.000
14	B	13	VAL	0	0.050	0.029	15.598	-0.054	-0.054	0.000	0.000	0.000	0.000
15	B	14	GLU	-1	-0.787	-0.859	16.838	1.374	1.374	0.000	0.000	0.000	0.000
16	B	15	GLY	0	-0.071	-0.018	17.852	0.000	0.000	0.000	0.000	0.000	0.000
17	B	16	CYS	0	-0.052	-0.032	17.435	-0.164	-0.164	0.000	0.000	0.000	0.000
18	B	17	MET	0	-0.026	0.024	11.087	-0.018	-0.018	0.000	0.000	0.000	0.000
19	B	18	VAL	0	-0.042	-0.020	13.415	-0.195	-0.195	0.000	0.000	0.000	0.000
20	B	19	GLN	0	0.023	0.012	10.803	0.570	0.570	0.000	0.000	0.000	0.000
21	B	20	VAL	0	-0.010	-0.021	9.531	-0.425	-0.425	0.000	0.000	0.000	0.000
22	B	21	THR	0	0.013	0.005	8.864	0.353	0.353	0.000	0.000	0.000	0.000
23	B	22	CYS	0	-0.034	0.000	7.107	-0.189	-0.189	0.000	0.000	0.000	0.000
24	B	23	GLY	0	0.020	0.011	7.574	-0.281	-0.281	0.000	0.000	0.000	0.000
25	B	24	THR	0	0.027	0.001	6.613	0.211	0.211	0.000	0.000	0.000	0.000
26	B	25	THR	0	-0.032	0.007	2.731	-0.615	0.428	1.862	-0.638	-2.267	0.005
27	B	26	THR	0	-0.007	-0.022	5.141	-0.408	-0.310	-0.001	-0.004	-0.092	0.000
28	B	27	LEU	0	-0.025	-0.004	2.737	-2.106	0.648	2.546	-0.961	-4.339	0.003
29	B	28	ASN	0	-0.040	-0.032	5.821	-2.138	-2.138	0.000	0.000	0.000	0.000
30	B	29	GLY	0	0.017	-0.003	8.453	-0.288	-0.288	0.000	0.000	0.000	0.000
31	B	30	LEU	0	-0.006	0.001	11.488	0.135	0.135	0.000	0.000	0.000	0.000
32	B	31	TRP	0	-0.035	-0.023	14.512	-0.195	-0.195	0.000	0.000	0.000	0.000
33	B	32	LEU	0	0.016	0.007	17.944	0.045	0.045	0.000	0.000	0.000	0.000
34	B	33	ASP	-1	-0.747	-0.835	20.756	0.358	0.358	0.000	0.000	0.000	0.000
35	B	34	ASP	-1	-0.849	-0.899	22.755	0.232	0.232	0.000	0.000	0.000	0.000
36	B	35	VAL	0	-0.001	-0.004	17.367	-0.078	-0.078	0.000	0.000	0.000	0.000
37	B	36	VAL	0	0.003	-0.002	13.511	0.118	0.118	0.000	0.000	0.000	0.000
38	B	37	TYR	0	-0.034	-0.021	13.555	-0.228	-0.228	0.000	0.000	0.000	0.000
39	B	38	CYS	0	0.025	0.001	8.010	0.379	0.379	0.000	0.000	0.000	0.000
40	B	39	PRO	0	0.050	0.034	4.952	-0.654	-0.390	0.000	-0.025	-0.239	0.000
41	B	40	ARG	1	0.815	0.880	6.195	1.524	1.524	0.000	0.000	0.000	0.000
42	B	41	HIS	0	0.001	-0.024	2.247	-11.376	-6.915	6.411	-2.818	-8.053	-0.025
43	B	42	VAL	0	0.010	0.017	2.943	-4.810	-2.743	0.502	-0.792	-1.778	-0.008
44	B	43	ILE	0	-0.072	-0.048	4.690	0.288	0.446	-0.001	-0.006	-0.150	0.000
45	B	44	CYS	0	-0.095	-0.025	2.989	0.837	1.353	0.034	-0.086	-0.464	0.000
46	B	45	THR	0	0.006	-0.017	3.698	-1.377	-0.804	0.004	-0.223	-0.355	-0.001
47	B	46	SER	0	0.041	-0.004	5.555	-0.609	-0.609	0.000	0.000	0.000	0.000
48	B	47	GLU	-1	-0.915	-0.960	6.338	-1.845	-1.845	0.000	0.000	0.000	0.000
49	B	48	ASP	-1	-0.837	-0.893	6.435	-2.513	-2.513	0.000	0.000	0.000	0.000
50	B	49	MET	0	-0.036	-0.016	2.477	-4.416	-1.952	4.428	-1.236	-5.656	0.010
51	B	50	LEU	0	-0.001	0.017	3.943	-0.500	-0.133	0.004	-0.076	-0.295	0.000
52	B	51	ASN	0	-0.037	-0.039	6.335	0.365	0.365	0.000	0.000	0.000	0.000
53	B	52	PRO	0	0.028	0.046	4.392	0.173	0.294	-0.001	-0.005	-0.115	0.000
54	B	53	ASN	0	0.022	0.012	7.612	0.227	0.227	0.000	0.000	0.000	0.000
55	B	54	TYR	0	0.056	-0.023	3.556	-0.626	-0.283	0.003	-0.048	-0.299	0.000
56	B	55	GLU	-1	-0.878	-0.944	10.156	-1.107	-1.107	0.000	0.000	0.000	0.000
57	B	56	ASP	-1	-0.856	-0.914	13.683	-0.941	-0.941	0.000	0.000	0.000	0.000
58	B	57	LEU	0	-0.002	-0.008	8.189	0.072	0.072	0.000	0.000	0.000	0.000
59	B	58	LEU	0	-0.019	-0.019	11.374	0.108	0.108	0.000	0.000	0.000	0.000
60	B	59	ILE	0	-0.030	-0.002	13.010	0.154	0.154	0.000	0.000	0.000	0.000
61	B	60	ARG	1	0.780	0.879	13.824	1.102	1.102	0.000	0.000	0.000	0.000
62	B	61	LYS	1	0.836	0.942	8.522	1.884	1.884	0.000	0.000	0.000	0.000
63	B	62	SER	0	0.011	-0.004	14.250	0.096	0.096	0.000	0.000	0.000	0.000
64	B	63	ASN	0	0.018	0.005	15.670	-0.074	-0.074	0.000	0.000	0.000	0.000
65	B	64	HIS	0	0.022	0.005	16.760	0.049	0.049	0.000	0.000	0.000	0.000
66	B	65	ASN	0	-0.024	-0.006	12.883	0.000	0.000	0.000	0.000	0.000	0.000
67	B	66	PHE	0	0.017	0.012	10.174	-0.093	-0.093	0.000	0.000	0.000	0.000
68	B	67	LEU	0	-0.016	0.009	12.590	0.070	0.070	0.000	0.000	0.000	0.000
69	B	68	VAL	0	0.008	0.007	13.262	0.124	0.124	0.000	0.000	0.000	0.000
70	B	69	GLN	0	0.011	0.010	15.095	-0.038	-0.038	0.000	0.000	0.000	0.000
71	B	70	ALA	0	0.095	0.062	15.564	0.189	0.189	0.000	0.000	0.000	0.000
72	B	71	GLY	0	0.024	0.021	16.710	-0.115	-0.115	0.000	0.000	0.000	0.000
73	B	72	ASN	0	0.007	-0.014	17.228	0.087	0.087	0.000	0.000	0.000	0.000
74	B	73	VAL	0	-0.023	-0.006	19.650	-0.089	-0.089	0.000	0.000	0.000	0.000
75	B	74	GLN	0	-0.042	-0.028	18.379	0.063	0.063	0.000	0.000	0.000	0.000
76	B	75	LEU	0	0.000	0.017	18.409	-0.024	-0.024	0.000	0.000	0.000	0.000
77	B	76	ARG	1	0.885	0.904	19.023	-0.132	-0.132	0.000	0.000	0.000	0.000
78	B	77	VAL	0	0.012	0.009	15.867	0.015	0.015	0.000	0.000	0.000	0.000
79	B	78	ILE	0	-0.066	-0.045	19.266	-0.047	-0.047	0.000	0.000	0.000	0.000
80	B	79	GLY	0	0.007	-0.003	19.646	-0.021	-0.021	0.000	0.000	0.000	0.000
81	B	80	HIS	1	0.876	0.937	14.823	0.541	0.541	0.000	0.000	0.000	0.000
82	B	81	SER	0	-0.044	-0.009	15.694	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	82	MET	0	0.011	0.027	11.635	-0.129	-0.129	0.000	0.000	0.000	0.000
84	B	83	GLN	0	-0.003	0.006	13.441	0.095	0.095	0.000	0.000	0.000	0.000
85	B	84	ASN	0	-0.027	-0.006	11.849	-0.048	-0.048	0.000	0.000	0.000	0.000
86	B	85	CYS	0	-0.037	-0.011	6.563	-0.196	-0.196	0.000	0.000	0.000	0.000
87	B	86	VAL	0	0.001	0.008	7.760	-0.342	-0.342	0.000	0.000	0.000	0.000
88	B	87	LEU	0	-0.038	-0.023	9.536	-0.091	-0.091	0.000	0.000	0.000	0.000
89	B	88	LYS	1	0.912	0.949	11.464	0.239	0.239	0.000	0.000	0.000	0.000
90	B	89	LEU	0	-0.009	-0.012	12.227	-0.121	-0.121	0.000	0.000	0.000	0.000
91	B	90	LYS	1	0.850	0.920	15.905	-0.031	-0.031	0.000	0.000	0.000	0.000
92	B	91	VAL	0	0.009	-0.003	18.304	-0.044	-0.044	0.000	0.000	0.000	0.000
93	B	92	ASP	-1	-0.804	-0.858	20.952	0.205	0.205	0.000	0.000	0.000	0.000
94	B	93	THR	0	-0.015	-0.005	23.548	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	94	ALA	0	0.039	0.017	23.603	0.027	0.027	0.000	0.000	0.000	0.000
96	B	95	ASN	0	-0.002	0.000	20.546	-0.041	-0.041	0.000	0.000	0.000	0.000
97	B	96	PRO	0	-0.002	-0.006	23.834	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	97	LYS	1	0.871	0.951	21.272	-0.860	-0.860	0.000	0.000	0.000	0.000
99	B	98	THR	0	0.008	0.019	23.036	0.083	0.083	0.000	0.000	0.000	0.000
100	B	99	PRO	0	-0.023	0.006	22.226	-0.052	-0.052	0.000	0.000	0.000	0.000
101	B	100	LYS	1	1.001	0.984	25.226	-0.459	-0.459	0.000	0.000	0.000	0.000
102	B	101	TYR	0	-0.028	-0.033	21.694	0.072	0.072	0.000	0.000	0.000	0.000
103	B	102	LYS	1	0.886	0.930	22.885	-0.659	-0.659	0.000	0.000	0.000	0.000
104	B	103	PHE	0	0.003	0.014	18.167	0.115	0.115	0.000	0.000	0.000	0.000
105	B	104	VAL	0	-0.025	-0.016	19.639	-0.086	-0.086	0.000	0.000	0.000	0.000
106	B	105	ARG	1	0.819	0.888	13.772	-0.274	-0.274	0.000	0.000	0.000	0.000
107	B	106	ILE	0	-0.041	-0.026	15.594	-0.066	-0.066	0.000	0.000	0.000	0.000
108	B	107	GLN	0	0.010	-0.004	18.804	-0.024	-0.024	0.000	0.000	0.000	0.000
109	B	108	PRO	0	-0.001	-0.010	18.346	0.094	0.094	0.000	0.000	0.000	0.000
110	B	109	GLY	0	0.019	0.009	18.669	-0.077	-0.077	0.000	0.000	0.000	0.000
111	B	110	GLN	0	-0.035	-0.007	19.409	-0.064	-0.064	0.000	0.000	0.000	0.000
112	B	111	THR	0	-0.031	-0.028	17.335	0.126	0.126	0.000	0.000	0.000	0.000
113	B	112	PHE	0	-0.015	-0.004	11.590	-0.065	-0.065	0.000	0.000	0.000	0.000
114	B	113	SER	0	0.025	0.011	15.386	0.027	0.027	0.000	0.000	0.000	0.000
115	B	114	VAL	0	0.015	0.013	8.845	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	115	LEU	0	-0.010	0.005	12.257	-0.232	-0.232	0.000	0.000	0.000	0.000
117	B	116	ALA	0	0.036	0.031	8.700	0.461	0.461	0.000	0.000	0.000	0.000
118	B	117	CYS	0	-0.038	-0.006	8.710	-1.146	-1.146	0.000	0.000	0.000	0.000
119	B	118	TYR	0	0.047	0.028	5.614	1.815	1.815	0.000	0.000	0.000	0.000
120	B	119	ASN	0	-0.015	-0.004	7.538	-0.486	-0.486	0.000	0.000	0.000	0.000
121	B	120	GLY	0	0.033	0.017	9.473	-0.526	-0.526	0.000	0.000	0.000	0.000
122	B	121	SER	0	-0.034	-0.010	11.514	-0.372	-0.372	0.000	0.000	0.000	0.000
123	B	122	PRO	0	-0.004	-0.014	11.986	0.418	0.418	0.000	0.000	0.000	0.000
124	B	123	SER	0	-0.060	-0.029	11.725	-0.206	-0.206	0.000	0.000	0.000	0.000
125	B	124	GLY	0	0.031	0.000	13.267	-0.352	-0.352	0.000	0.000	0.000	0.000
126	B	125	VAL	0	-0.034	-0.018	13.266	0.348	0.348	0.000	0.000	0.000	0.000
127	B	126	TYR	0	0.001	-0.007	7.553	-0.408	-0.408	0.000	0.000	0.000	0.000
128	B	127	GLN	0	0.038	0.029	14.119	0.250	0.250	0.000	0.000	0.000	0.000
129	B	128	CYS	0	0.003	0.021	10.929	0.257	0.257	0.000	0.000	0.000	0.000
130	B	129	ALA	0	0.033	0.015	13.660	-0.165	-0.165	0.000	0.000	0.000	0.000
131	B	130	MET	0	-0.010	0.027	12.950	0.171	0.171	0.000	0.000	0.000	0.000
132	B	131	ARG	1	0.722	0.823	13.750	-0.850	-0.850	0.000	0.000	0.000	0.000
133	B	132	PRO	0	0.025	0.008	16.100	0.011	0.011	0.000	0.000	0.000	0.000
134	B	133	ASN	0	-0.062	-0.007	13.143	0.104	0.104	0.000	0.000	0.000	0.000
135	B	134	PHE	0	-0.020	-0.026	13.609	-0.050	-0.050	0.000	0.000	0.000	0.000
136	B	135	THR	0	-0.014	-0.008	10.144	0.092	0.092	0.000	0.000	0.000	0.000
137	B	136	ILE	0	0.006	-0.007	8.010	-0.143	-0.143	0.000	0.000	0.000	0.000
138	B	137	LYS	1	0.892	0.952	8.858	-0.365	-0.365	0.000	0.000	0.000	0.000
139	B	138	GLY	0	0.027	0.014	7.226	-0.198	-0.198	0.000	0.000	0.000	0.000
140	B	139	SER	0	-0.046	-0.020	6.701	-0.979	-0.979	0.000	0.000	0.000	0.000
141	B	140	PHE	0	-0.021	-0.017	2.793	-2.048	-0.524	0.913	-0.819	-1.616	0.009
142	B	141	LEU	0	0.063	0.048	2.792	-7.542	-5.540	0.397	-0.856	-1.543	-0.004
143	B	142	ASN	0	0.054	0.013	2.275	-0.299	3.796	1.769	-1.928	-3.936	-0.006
144	B	143	GLY	0	0.026	0.008	2.327	-1.689	-0.604	0.561	-0.094	-1.552	0.004
145	B	144	SER	0	0.011	0.003	2.702	-0.223	2.411	0.751	-0.963	-2.423	-0.001
147	B	146	GLY	0	0.057	0.008	3.610	-4.507	-1.409	-0.022	-1.259	-1.816	-0.002
148	B	147	SER	0	-0.082	-0.033	6.601	-1.235	-1.235	0.000	0.000	0.000	0.000
149	B	148	VAL	0	0.013	-0.010	8.669	-0.087	-0.087	0.000	0.000	0.000	0.000
150	B	149	GLY	0	-0.041	-0.028	11.526	0.179	0.179	0.000	0.000	0.000	0.000
151	B	150	PHE	0	-0.020	-0.029	13.393	-0.297	-0.297	0.000	0.000	0.000	0.000
152	B	151	ASN	0	0.009	-0.008	17.162	0.052	0.052	0.000	0.000	0.000	0.000
153	B	152	ILE	0	-0.027	-0.012	20.414	-0.017	-0.017	0.000	0.000	0.000	0.000
154	B	153	ASP	-1	-0.834	-0.921	23.535	0.673	0.673	0.000	0.000	0.000	0.000
155	B	154	TYR	0	-0.023	-0.017	26.978	-0.022	-0.022	0.000	0.000	0.000	0.000
156	B	155	ASP	-1	-0.826	-0.907	27.861	0.580	0.580	0.000	0.000	0.000	0.000
157	B	156	CYS	0	-0.059	-0.010	25.400	-0.008	-0.008	0.000	0.000	0.000	0.000
158	B	157	VAL	0	0.008	0.004	19.972	0.025	0.025	0.000	0.000	0.000	0.000
159	B	158	SER	0	-0.005	0.009	21.470	-0.083	-0.083	0.000	0.000	0.000	0.000
160	B	159	PHE	0	0.051	0.018	16.202	0.101	0.101	0.000	0.000	0.000	0.000
161	B	160	CYS	0	-0.005	0.011	15.333	-0.142	-0.142	0.000	0.000	0.000	0.000
162	B	161	TYR	0	-0.013	0.015	6.535	-0.908	-0.908	0.000	0.000	0.000	0.000
163	B	162	MET	0	0.005	0.022	8.507	-0.019	-0.019	0.000	0.000	0.000	0.000
164	B	163	HIS	0	-0.004	-0.009	1.752	-20.028	-24.133	12.543	-4.202	-4.236	0.042
165	B	164	HIS	0	0.019	0.008	3.139	-2.568	-0.985	0.065	-0.499	-1.150	0.000
166	B	165	MET	0	-0.004	0.000	1.969	-27.516	-20.253	13.587	-7.472	-13.379	-0.023
167	B	166	GLU	-1	-0.828	-0.886	1.919	-28.781	-26.286	15.826	-6.508	-11.812	-0.024
168	B	167	LEU	0	0.000	0.010	1.768	-19.510	-22.004	11.596	-4.607	-4.495	-0.054
169	B	168	PRO	0	0.003	-0.016	2.413	-3.804	-1.531	1.092	-0.927	-2.437	0.008
170	B	169	THR	0	-0.053	-0.024	3.636	0.266	0.404	0.013	-0.001	-0.149	0.000
171	B	170	GLY	0	0.018	0.016	5.638	0.595	0.595	0.000	0.000	0.000	0.000
172	B	171	VAL	0	-0.043	-0.002	6.505	0.728	0.728	0.000	0.000	0.000	0.000
173	B	172	HIS	0	-0.035	-0.034	2.950	-0.437	1.472	0.313	-0.778	-1.445	0.007
174	B	173	ALA	0	0.037	0.014	6.117	-1.454	-1.454	0.000	0.000	0.000	0.000
175	B	174	GLY	0	0.027	-0.001	6.344	0.707	0.707	0.000	0.000	0.000	0.000
176	B	175	THR	0	-0.029	-0.001	7.738	-0.408	-0.408	0.000	0.000	0.000	0.000
177	B	176	ASP	-1	-0.737	-0.851	10.133	0.782	0.782	0.000	0.000	0.000	0.000
178	B	177	LEU	0	-0.021	-0.018	12.390	-0.066	-0.066	0.000	0.000	0.000	0.000
179	B	178	GLU	-1	-0.921	-0.941	14.557	0.073	0.073	0.000	0.000	0.000	0.000
180	B	179	GLY	0	0.009	0.004	10.740	-0.171	-0.171	0.000	0.000	0.000	0.000
181	B	180	ASN	0	-0.014	-0.016	10.312	-0.330	-0.330	0.000	0.000	0.000	0.000
182	B	181	PHE	0	0.069	0.016	4.166	0.004	0.186	-0.001	-0.020	-0.162	0.000
183	B	182	TYR	0	-0.074	-0.018	10.217	-0.136	-0.136	0.000	0.000	0.000	0.000
184	B	183	GLY	0	0.060	0.020	11.054	0.070	0.070	0.000	0.000	0.000	0.000
185	B	184	PRO	0	-0.060	-0.028	12.145	-0.061	-0.061	0.000	0.000	0.000	0.000
186	B	185	PHE	0	-0.018	0.000	6.986	-0.095	-0.095	0.000	0.000	0.000	0.000
187	B	186	VAL	0	0.014	0.010	6.226	-0.079	-0.079	0.000	0.000	0.000	0.000
188	B	187	ASP	-1	-0.717	-0.812	2.241	-3.281	-2.791	1.873	-0.847	-1.517	0.001
189	B	188	ARG	1	0.922	0.970	2.571	0.601	0.561	1.130	1.054	-2.144	-0.006
190	B	189	GLN	0	0.063	0.036	1.894	-19.977	-17.239	13.025	-4.983	-10.780	-0.045
191	B	190	THR	0	-0.026	-0.023	2.561	-2.602	0.150	2.400	-1.063	-4.090	-0.009
192	B	191	ALA	0	0.017	0.013	2.459	-2.567	1.144	2.448	-1.239	-4.920	0.010
193	B	192	GLN	0	0.000	0.002	3.753	-2.009	-1.918	0.142	0.594	-0.827	0.004
194	B	193	ALA	0	0.018	0.004	6.433	-0.339	-0.339	0.000	0.000	0.000	0.000
195	B	194	ALA	0	0.024	0.019	8.977	0.068	0.068	0.000	0.000	0.000	0.000
196	B	195	GLY	0	0.002	0.001	11.178	-0.067	-0.067	0.000	0.000	0.000	0.000
197	B	196	THR	0	0.002	-0.010	14.195	0.005	0.005	0.000	0.000	0.000	0.000
198	B	197	ASP	-1	-0.810	-0.899	15.144	0.495	0.495	0.000	0.000	0.000	0.000
199	B	198	THR	0	-0.016	-0.011	16.972	-0.047	-0.047	0.000	0.000	0.000	0.000
200	B	199	THR	0	-0.016	-0.003	20.453	0.064	0.064	0.000	0.000	0.000	0.000
201	B	200	ILE	0	-0.021	-0.002	18.433	-0.025	-0.025	0.000	0.000	0.000	0.000
202	B	201	THR	0	0.005	-0.033	22.942	0.008	0.008	0.000	0.000	0.000	0.000
203	B	202	VAL	0	0.024	0.007	24.861	-0.008	-0.008	0.000	0.000	0.000	0.000
204	B	203	ASN	0	0.013	-0.002	21.302	-0.030	-0.030	0.000	0.000	0.000	0.000
205	B	204	VAL	0	-0.001	0.022	25.371	-0.002	-0.002	0.000	0.000	0.000	0.000
206	B	205	LEU	0	-0.004	-0.008	27.299	-0.017	-0.017	0.000	0.000	0.000	0.000
207	B	206	ALA	0	0.019	0.012	27.278	-0.012	-0.012	0.000	0.000	0.000	0.000
208	B	207	TRP	0	0.020	0.006	26.748	0.007	0.007	0.000	0.000	0.000	0.000
209	B	208	LEU	0	-0.006	-0.004	29.102	-0.015	-0.015	0.000	0.000	0.000	0.000
210	B	209	TYR	0	0.010	-0.025	32.432	-0.012	-0.012	0.000	0.000	0.000	0.000
211	B	210	ALA	0	0.023	0.012	30.485	-0.009	-0.009	0.000	0.000	0.000	0.000
212	B	211	ALA	0	0.004	-0.001	32.587	-0.008	-0.008	0.000	0.000	0.000	0.000
213	B	212	VAL	0	-0.011	-0.003	34.364	-0.015	-0.015	0.000	0.000	0.000	0.000
214	B	213	ILE	0	-0.023	-0.003	34.218	-0.012	-0.012	0.000	0.000	0.000	0.000
215	B	214	ASN	0	-0.126	-0.062	33.872	-0.003	-0.003	0.000	0.000	0.000	0.000
216	B	215	GLY	0	-0.027	-0.018	37.284	-0.008	-0.008	0.000	0.000	0.000	0.000
217	B	216	ASP	-1	-0.894	-0.945	36.038	0.204	0.204	0.000	0.000	0.000	0.000
218	B	217	ARG	1	0.986	0.973	37.617	-0.173	-0.173	0.000	0.000	0.000	0.000
219	B	218	TRP	0	-0.042	-0.029	36.168	-0.014	-0.014	0.000	0.000	0.000	0.000
220	B	219	PHE	0	0.035	0.020	35.909	-0.010	-0.010	0.000	0.000	0.000	0.000
221	B	220	LEU	0	-0.005	0.014	38.844	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	221	ASN	0	0.011	0.001	41.265	-0.007	-0.007	0.000	0.000	0.000	0.000
223	B	222	ARG	1	0.873	0.930	43.789	-0.095	-0.095	0.000	0.000	0.000	0.000
224	B	223	PHE	0	-0.030	-0.021	44.142	-0.009	-0.009	0.000	0.000	0.000	0.000
225	B	224	THR	0	0.069	0.012	42.335	0.007	0.007	0.000	0.000	0.000	0.000
226	B	225	THR	0	-0.061	-0.030	38.205	-0.013	-0.013	0.000	0.000	0.000	0.000
227	B	226	THR	0	-0.013	-0.020	40.669	0.008	0.008	0.000	0.000	0.000	0.000
228	B	227	LEU	0	0.113	0.049	33.967	0.001	0.001	0.000	0.000	0.000	0.000
229	B	228	ASN	0	-0.011	-0.009	35.854	0.002	0.002	0.000	0.000	0.000	0.000
230	B	229	ASP	-1	-0.851	-0.907	35.893	0.075	0.075	0.000	0.000	0.000	0.000
231	B	230	PHE	0	-0.032	-0.019	31.488	-0.005	-0.005	0.000	0.000	0.000	0.000
232	B	231	ASN	0	0.046	0.016	31.817	0.012	0.012	0.000	0.000	0.000	0.000
233	B	232	LEU	0	-0.019	-0.009	31.265	-0.005	-0.005	0.000	0.000	0.000	0.000
234	B	233	VAL	0	-0.021	-0.014	32.286	-0.009	-0.009	0.000	0.000	0.000	0.000
235	B	234	ALA	0	0.033	0.016	29.360	-0.005	-0.005	0.000	0.000	0.000	0.000
236	B	235	MET	0	0.018	0.006	27.227	-0.003	-0.003	0.000	0.000	0.000	0.000
237	B	236	LYS	1	0.869	0.949	27.059	-0.029	-0.029	0.000	0.000	0.000	0.000
238	B	237	TYR	0	0.011	0.007	27.985	-0.015	-0.015	0.000	0.000	0.000	0.000
239	B	238	ASN	0	-0.056	-0.019	22.500	0.005	0.005	0.000	0.000	0.000	0.000
240	B	239	TYR	0	0.026	-0.002	23.566	0.040	0.040	0.000	0.000	0.000	0.000
241	B	240	GLU	-1	-0.853	-0.899	22.524	0.368	0.368	0.000	0.000	0.000	0.000
242	B	241	PRO	0	-0.029	0.008	25.334	0.000	0.000	0.000	0.000	0.000	0.000
243	B	242	LEU	0	0.015	0.004	27.733	0.024	0.024	0.000	0.000	0.000	0.000
244	B	243	THR	0	0.037	0.022	26.882	-0.026	-0.026	0.000	0.000	0.000	0.000
245	B	244	GLN	0	-0.018	-0.035	30.184	-0.006	-0.006	0.000	0.000	0.000	0.000
246	B	245	ASP	-1	-0.734	-0.805	28.067	0.297	0.297	0.000	0.000	0.000	0.000
247	B	246	HIS	0	-0.006	0.000	24.516	-0.017	-0.017	0.000	0.000	0.000	0.000
248	B	247	VAL	0	-0.002	-0.004	29.409	0.006	0.006	0.000	0.000	0.000	0.000
249	B	248	ASP	-1	-0.841	-0.910	32.532	0.230	0.230	0.000	0.000	0.000	0.000
250	B	249	ILE	0	-0.055	-0.023	26.613	0.008	0.008	0.000	0.000	0.000	0.000
251	B	250	LEU	0	-0.006	0.012	29.959	0.018	0.018	0.000	0.000	0.000	0.000
252	B	251	GLY	0	0.018	0.023	32.481	-0.013	-0.013	0.000	0.000	0.000	0.000
253	B	252	PRO	0	-0.036	-0.030	33.303	-0.013	-0.013	0.000	0.000	0.000	0.000
254	B	253	LEU	0	0.059	0.033	30.635	-0.009	-0.009	0.000	0.000	0.000	0.000
255	B	254	SER	0	-0.037	-0.017	35.113	-0.019	-0.019	0.000	0.000	0.000	0.000
256	B	255	ALA	0	-0.005	-0.004	37.767	-0.014	-0.014	0.000	0.000	0.000	0.000
257	B	256	GLN	0	-0.035	-0.013	35.777	-0.003	-0.003	0.000	0.000	0.000	0.000
258	B	257	THR	0	-0.044	-0.044	37.509	-0.011	-0.011	0.000	0.000	0.000	0.000
259	B	258	GLY	0	-0.004	0.016	40.294	-0.011	-0.011	0.000	0.000	0.000	0.000
260	B	259	ILE	0	-0.027	-0.001	39.212	-0.012	-0.012	0.000	0.000	0.000	0.000
261	B	260	ALA	0	0.052	0.058	39.184	0.014	0.014	0.000	0.000	0.000	0.000
262	B	261	VAL	0	0.050	0.012	34.544	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	262	LEU	0	-0.007	-0.011	36.806	0.000	0.000	0.000	0.000	0.000	0.000
264	B	263	ASP	-1	-0.814	-0.894	38.877	0.137	0.137	0.000	0.000	0.000	0.000
265	B	264	MET	0	-0.015	0.009	34.594	-0.006	-0.006	0.000	0.000	0.000	0.000
266	B	265	CYS	0	-0.074	-0.035	34.890	0.003	0.003	0.000	0.000	0.000	0.000
267	B	266	ALA	0	-0.012	-0.001	35.997	-0.008	-0.008	0.000	0.000	0.000	0.000
268	B	267	SER	0	0.012	0.001	37.601	-0.008	-0.008	0.000	0.000	0.000	0.000
269	B	268	LEU	0	-0.012	-0.006	30.248	-0.003	-0.003	0.000	0.000	0.000	0.000
270	B	269	LYS	1	0.887	0.938	34.553	-0.111	-0.111	0.000	0.000	0.000	0.000
271	B	270	GLU	-1	-0.869	-0.919	36.036	0.102	0.102	0.000	0.000	0.000	0.000
272	B	271	LEU	0	-0.012	-0.014	33.767	-0.006	-0.006	0.000	0.000	0.000	0.000
273	B	272	LEU	0	-0.069	-0.024	29.938	-0.008	-0.008	0.000	0.000	0.000	0.000
274	B	273	GLN	0	-0.082	-0.040	33.346	-0.007	-0.007	0.000	0.000	0.000	0.000
275	B	274	ASN	0	-0.023	-0.004	36.039	-0.016	-0.016	0.000	0.000	0.000	0.000
276	B	275	GLY	0	-0.006	0.005	34.362	-0.007	-0.007	0.000	0.000	0.000	0.000
277	B	276	MET	0	-0.035	-0.022	31.933	0.002	0.002	0.000	0.000	0.000	0.000
278	B	277	ASN	0	-0.040	-0.025	35.766	-0.002	-0.002	0.000	0.000	0.000	0.000
279	B	278	GLY	0	0.017	0.010	36.657	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	279	ARG	1	0.881	0.959	37.306	-0.139	-0.139	0.000	0.000	0.000	0.000
281	B	280	THR	0	-0.012	-0.012	33.140	0.000	0.000	0.000	0.000	0.000	0.000
282	B	281	ILE	0	0.006	0.010	32.361	-0.007	-0.007	0.000	0.000	0.000	0.000
283	B	282	LEU	0	-0.036	-0.011	30.302	0.015	0.015	0.000	0.000	0.000	0.000
284	B	283	GLY	0	-0.026	-0.005	31.110	0.017	0.017	0.000	0.000	0.000	0.000
285	B	284	SER	0	-0.010	0.002	27.461	-0.013	-0.013	0.000	0.000	0.000	0.000
286	B	285	ALA	0	0.026	0.002	29.613	-0.008	-0.008	0.000	0.000	0.000	0.000
287	B	286	LEU	0	-0.039	-0.018	23.873	-0.017	-0.017	0.000	0.000	0.000	0.000
288	B	287	LEU	0	0.007	0.006	27.189	0.020	0.020	0.000	0.000	0.000	0.000
289	B	288	GLU	-1	-0.762	-0.867	21.453	0.628	0.628	0.000	0.000	0.000	0.000
290	B	289	ASP	-1	-0.724	-0.819	20.335	0.495	0.495	0.000	0.000	0.000	0.000
291	B	290	GLU	-1	-0.809	-0.888	16.069	1.104	1.104	0.000	0.000	0.000	0.000
292	B	291	PHE	0	-0.039	-0.022	20.242	0.092	0.092	0.000	0.000	0.000	0.000
293	B	292	THR	0	0.013	0.004	21.725	-0.072	-0.072	0.000	0.000	0.000	0.000
294	B	293	PRO	0	0.035	-0.009	24.404	-0.010	-0.010	0.000	0.000	0.000	0.000
295	B	294	PHE	0	-0.004	0.010	24.346	-0.018	-0.018	0.000	0.000	0.000	0.000
296	B	295	ASP	-1	-0.800	-0.888	22.336	0.815	0.815	0.000	0.000	0.000	0.000
297	B	296	VAL	0	-0.016	-0.002	25.594	-0.011	-0.011	0.000	0.000	0.000	0.000
298	B	297	VAL	0	0.056	0.020	28.611	-0.017	-0.017	0.000	0.000	0.000	0.000
299	B	298	ARG	1	0.863	0.953	21.783	-0.843	-0.843	0.000	0.000	0.000	0.000
300	B	299	GLN	0	-0.031	-0.029	24.452	-0.020	-0.020	0.000	0.000	0.000	0.000
301	B	300	CYS	0	-0.126	-0.040	29.513	-0.021	-0.021	0.000	0.000	0.000	0.000
302	B	301	SER	-1	-0.928	-0.957	32.746	0.323	0.323	0.000	0.000	0.000	0.000
304	B	501	HOH	0	0.032	0.019	40.028	0.004	0.004	0.000	0.000	0.000	0.000
305	B	519	HOH	0	-0.047	-0.051	13.511	0.068	0.068	0.000	0.000	0.000	0.000
306	B	534	HOH	0	-0.065	-0.053	28.087	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	555	HOH	0	-0.006	-0.004	21.274	-0.013	-0.013	0.000	0.000	0.000	0.000
308	B	563	HOH	0	-0.014	-0.026	11.541	0.017	0.017	0.000	0.000	0.000	0.000
309	B	570	HOH	0	-0.016	-0.028	23.858	0.004	0.004	0.000	0.000	0.000	0.000
310	B	571	HOH	0	-0.005	-0.001	12.928	0.079	0.079	0.000	0.000	0.000	0.000
311	B	574	HOH	0	-0.057	-0.051	21.931	0.000	0.000	0.000	0.000	0.000	0.000
312	B	576	HOH	0	-0.018	-0.028	10.029	0.163	0.163	0.000	0.000	0.000	0.000
313	B	590	HOH	0	-0.014	-0.012	20.867	0.017	0.017	0.000	0.000	0.000	0.000
314	B	593	HOH	0	-0.051	-0.038	42.913	-0.002	-0.002	0.000	0.000	0.000	0.000
315	B	597	HOH	0	-0.009	-0.021	31.592	-0.010	-0.010	0.000	0.000	0.000	0.000
316	B	599	HOH	0	-0.049	-0.052	26.718	-0.003	-0.003	0.000	0.000	0.000	0.000
317	B	605	HOH	0	-0.001	0.002	16.893	0.013	0.013	0.000	0.000	0.000	0.000
318	B	610	HOH	0	-0.025	-0.036	25.015	-0.002	-0.002	0.000	0.000	0.000	0.000
319	B	622	HOH	0	0.021	0.001	17.299	0.025	0.025	0.000	0.000	0.000	0.000
320	B	625	HOH	0	-0.018	-0.023	27.641	-0.008	-0.008	0.000	0.000	0.000	0.000
321	B	626	HOH	0	-0.026	-0.027	8.232	0.032	0.032	0.000	0.000	0.000	0.000
322	B	627	HOH	0	-0.054	-0.043	21.065	-0.035	-0.035	0.000	0.000	0.000	0.000
323	B	630	HOH	0	-0.001	-0.037	6.458	0.084	0.084	0.000	0.000	0.000	0.000
324	B	639	HOH	0	-0.040	-0.031	25.707	-0.003	-0.003	0.000	0.000	0.000	0.000
325	B	640	HOH	0	-0.016	-0.036	24.550	0.023	0.023	0.000	0.000	0.000	0.000
326	B	655	HOH	0	0.007	-0.001	20.745	-0.008	-0.008	0.000	0.000	0.000	0.000
327	B	658	HOH	0	0.030	0.020	22.354	0.022	0.022	0.000	0.000	0.000	0.000
328	B	666	HOH	0	-0.010	-0.024	18.571	-0.044	-0.044	0.000	0.000	0.000	0.000
329	B	668	HOH	0	0.025	0.021	39.498	-0.004	-0.004	0.000	0.000	0.000	0.000
330	B	669	HOH	0	-0.029	-0.030	28.952	-0.010	-0.010	0.000	0.000	0.000	0.000
331	B	679	HOH	0	-0.035	-0.026	11.376	-0.055	-0.055	0.000	0.000	0.000	0.000
332	B	681	HOH	0	-0.053	-0.039	23.667	-0.011	-0.011	0.000	0.000	0.000	0.000
333	B	684	HOH	0	0.012	0.004	39.831	0.001	0.001	0.000	0.000	0.000	0.000
334	B	701	HOH	0	0.014	-0.012	28.547	-0.010	-0.010	0.000	0.000	0.000	0.000
335	B	702	HOH	0	-0.008	-0.013	30.312	-0.001	-0.001	0.000	0.000	0.000	0.000
336	B	704	HOH	0	0.020	-0.003	23.589	-0.007	-0.007	0.000	0.000	0.000	0.000
337	B	715	HOH	0	0.036	0.019	22.255	0.023	0.023	0.000	0.000	0.000	0.000
338	B	762	HOH	0	-0.014	-0.004	37.919	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #303(B:401:V7G )