FMO DATABASE

FMODB ID: P4L7N

Calculation Name: 3G72-B-Xray39

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (1s,5r)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-n-cyclopropyl-n-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

ligand 3-letter code: A6T

PDB ID: 3G72

Chain ID: B

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20171228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandCharge	A6T=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5280610.330119
FMO2-HF: Nuclear repulsion	5148162.551576
FMO2-HF: Total energy	-132447.778543
FMO2-MP2: Total energy	-132828.053661

3D Structure

Snapshot

Ligand structure

A6T

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.
-402.768	-343.662	104.972	-47.352	-116.729	0.313

Interactive mode: IFIE and PIEDA for fragment #331(B:343:A6T)

Summations of interaction energy for fragment #331(B:343:A6T)

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.
-402.768	-343.662	104.972	-47.352	-116.729	-0.313

Interaction energy analysis for fragmet #331(B:343:A6T)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.689 / q_NPA : 0.876

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	8	SER	1	0.756	0.866	19.282	15.094	15.094	0.000	0.000	0.000	0.000
2	B	9	SER	0	0.061	0.031	17.360	-0.419	-0.419	0.000	0.000	0.000	0.000
3	B	10	VAL	0	0.032	0.023	12.498	0.689	0.689	0.000	0.000	0.000	0.000
4	B	11	ILE	0	0.025	0.017	14.700	-0.828	-0.828	0.000	0.000	0.000	0.000
5	B	12	LEU	0	-0.071	-0.021	9.936	-0.568	-0.568	0.000	0.000	0.000	0.000
6	B	13	THR	0	0.003	-0.004	11.407	1.763	1.763	0.000	0.000	0.000	0.000
7	B	14	ASN	0	-0.037	-0.011	10.063	-2.907	-2.907	0.000	0.000	0.000	0.000
8	B	15	TYR	0	0.039	0.013	6.477	1.709	1.709	0.000	0.000	0.000	0.000
9	B	16	MET	0	0.042	0.022	7.263	-1.928	-1.928	0.000	0.000	0.000	0.000
10	B	17	ASP	-1	-0.800	-0.896	8.804	-20.592	-20.592	0.000	0.000	0.000	0.000
11	B	18	THR	0	-0.091	-0.055	4.073	-2.583	-2.408	0.000	-0.014	-0.161	0.000
12	B	19	GLN	0	0.019	0.050	2.758	-8.617	-6.803	0.931	-0.600	-2.145	-0.001
13	B	20	TYR	0	0.009	0.014	5.273	2.889	3.043	-0.001	-0.004	-0.150	0.000
14	B	21	TYR	0	0.012	-0.004	6.490	-2.874	-2.874	0.000	0.000	0.000	0.000
15	B	22	GLY	0	0.061	0.033	8.069	2.163	2.163	0.000	0.000	0.000	0.000
16	B	23	GLU	-1	-0.981	-0.984	10.160	-17.205	-17.205	0.000	0.000	0.000	0.000
17	B	24	ILE	0	-0.042	-0.015	9.627	-0.043	-0.043	0.000	0.000	0.000	0.000
18	B	25	GLY	0	0.011	0.006	13.145	0.531	0.531	0.000	0.000	0.000	0.000
19	B	26	ILE	0	-0.025	-0.020	9.667	-0.435	-0.435	0.000	0.000	0.000	0.000
20	B	27	GLY	0	0.056	0.034	13.826	0.399	0.399	0.000	0.000	0.000	0.000
21	B	28	THR	0	-0.103	-0.044	16.575	-0.018	-0.018	0.000	0.000	0.000	0.000
22	B	29	PRO	0	0.030	-0.009	20.056	0.331	0.331	0.000	0.000	0.000	0.000
23	B	30	PRO	0	-0.005	-0.002	16.827	-0.214	-0.214	0.000	0.000	0.000	0.000
24	B	31	GLN	0	0.024	0.016	12.970	-0.109	-0.109	0.000	0.000	0.000	0.000
25	B	32	THR	0	-0.020	-0.019	13.027	-0.455	-0.455	0.000	0.000	0.000	0.000
26	B	33	PHE	0	0.004	0.024	7.138	0.324	0.324	0.000	0.000	0.000	0.000
27	B	34	LYS	1	0.953	0.995	7.589	18.958	18.958	0.000	0.000	0.000	0.000
28	B	35	VAL	0	-0.011	-0.013	6.367	-0.754	-0.754	0.000	0.000	0.000	0.000
29	B	36	VAL	0	0.062	0.048	2.436	-1.010	0.072	1.791	-0.472	-2.401	0.000
30	B	37	PHE	0	-0.006	-0.002	4.501	-0.459	-0.331	-0.001	-0.011	-0.115	0.000
31	B	38	ASP	-1	-0.679	-0.807	1.937	-145.673	-140.878	13.057	-7.795	-10.057	-0.099
32	B	39	THR	0	-0.024	-0.006	4.434	-0.109	0.157	0.000	-0.026	-0.240	0.000
33	B	40	GLY	0	0.019	0.000	2.149	10.653	9.877	2.783	-0.730	-1.277	-0.005
34	B	41	SER	0	-0.068	-0.069	2.104	-0.795	1.426	6.111	-2.353	-5.979	-0.036
35	B	42	SER	0	0.014	-0.001	4.027	2.056	2.356	0.004	-0.078	-0.226	0.000
36	B	43	ASN	0	-0.006	0.004	5.094	2.857	2.857	0.000	0.000	0.000	0.000
37	B	44	VAL	0	0.008	0.010	5.008	-3.833	-3.723	-0.001	-0.005	-0.105	0.000
38	B	45	TRP	0	0.000	-0.005	2.476	-2.629	1.514	3.652	-1.475	-6.320	-0.011
39	B	46	VAL	0	0.019	0.020	3.833	-0.597	-0.071	0.072	-0.125	-0.474	0.001
40	B	47	PRO	0	0.031	0.030	2.592	-2.166	-0.083	1.086	-0.811	-2.358	0.007
41	B	48	SER	0	-0.007	-0.007	4.395	-0.301	-0.257	0.012	0.016	-0.072	0.000
42	B	49	SER	0	0.012	-0.005	7.932	0.270	0.270	0.000	0.000	0.000	0.000
43	B	50	LYS	1	0.884	0.944	10.986	12.481	12.481	0.000	0.000	0.000	0.000
44	B	58	CYS	0	-0.054	0.005	3.932	-0.505	-0.180	0.000	-0.041	-0.283	0.000
45	B	52	SER	0	0.010	0.018	9.745	0.351	0.351	0.000	0.000	0.000	0.000
46	B	53	ARG	1	0.920	0.945	9.196	11.948	11.948	0.000	0.000	0.000	0.000
47	B	54	LEU	0	-0.013	-0.003	12.313	0.001	0.001	0.000	0.000	0.000	0.000
48	B	55	TYR	0	0.006	0.009	7.719	-0.301	-0.301	0.000	0.000	0.000	0.000
49	B	56	THR	0	0.012	-0.019	8.385	-0.267	-0.267	0.000	0.000	0.000	0.000
50	B	57	ALA	0	0.055	0.018	3.952	-0.322	-0.100	0.001	-0.047	-0.176	0.000
51	B	59	VAL	0	-0.071	-0.024	5.626	0.059	0.074	-0.001	-0.001	-0.014	0.000
52	B	60	TYR	0	-0.018	-0.009	7.207	0.774	0.774	0.000	0.000	0.000	0.000
53	B	61	HIS	0	0.002	0.030	2.807	-4.596	-1.695	0.751	-1.199	-2.453	-0.012
54	B	62	LYS	1	0.838	0.905	5.620	16.083	16.121	-0.001	-0.001	-0.036	0.000
55	B	63	LEU	0	-0.037	-0.027	6.164	-0.253	-0.253	0.000	0.000	0.000	0.000
56	B	64	PHE	0	-0.031	-0.020	8.039	0.171	0.171	0.000	0.000	0.000	0.000
57	B	65	ASP	-1	-0.833	-0.908	9.942	-11.057	-11.057	0.000	0.000	0.000	0.000
58	B	66	ALA	0	-0.008	-0.010	13.408	0.197	0.197	0.000	0.000	0.000	0.000
59	B	67	SER	0	-0.116	-0.063	15.053	0.312	0.312	0.000	0.000	0.000	0.000
60	B	68	ASP	-1	-0.880	-0.934	16.745	-10.357	-10.357	0.000	0.000	0.000	0.000
61	B	69	SER	0	-0.111	-0.069	16.626	0.068	0.068	0.000	0.000	0.000	0.000
62	B	70	SER	0	-0.042	-0.033	18.614	0.147	0.147	0.000	0.000	0.000	0.000
63	B	71	SER	0	-0.052	-0.014	18.830	0.331	0.331	0.000	0.000	0.000	0.000
64	B	72	TYR	0	0.005	0.018	14.142	-0.113	-0.113	0.000	0.000	0.000	0.000
65	B	73	LYS	1	0.924	0.955	17.623	11.463	11.463	0.000	0.000	0.000	0.000
66	B	74	HIS	0	0.038	0.024	17.108	-0.694	-0.694	0.000	0.000	0.000	0.000
67	B	75	ASN	0	0.792	0.885	15.264	13.458	13.458	0.000	0.000	0.000	0.000
68	B	76	GLY	0	0.047	0.020	15.099	0.415	0.415	0.000	0.000	0.000	0.000
69	B	77	THR	0	-0.054	-0.015	13.740	0.271	0.271	0.000	0.000	0.000	0.000
70	B	78	GLU	-1	-0.876	-0.935	12.228	-14.517	-14.517	0.000	0.000	0.000	0.000
71	B	79	LEU	0	-0.062	-0.033	7.717	-0.468	-0.468	0.000	0.000	0.000	0.000
72	B	80	THR	0	-0.019	-0.017	7.754	0.617	0.617	0.000	0.000	0.000	0.000
73	B	81	LEU	0	0.021	0.017	2.694	-2.760	-0.857	1.324	-0.578	-2.649	0.005
74	B	82	ARG	1	0.943	0.968	6.111	19.836	19.836	0.000	0.000	0.000	0.000
75	B	83	TYR	0	0.024	0.018	2.440	-10.135	-5.194	2.339	-2.026	-5.254	0.011
76	B	84	SER	0	0.009	0.000	5.835	2.198	2.198	0.000	0.000	0.000	0.000
77	B	85	THR	0	-0.027	-0.055	7.310	0.956	0.956	0.000	0.000	0.000	0.000
78	B	86	GLY	0	-0.011	-0.011	8.104	1.374	1.374	0.000	0.000	0.000	0.000
79	B	87	THR	0	-0.052	-0.030	7.090	-1.611	-1.611	0.000	0.000	0.000	0.000
80	B	88	VAL	0	0.024	0.020	2.317	-0.914	0.217	1.793	-0.469	-2.454	-0.001
81	B	89	SER	0	-0.008	-0.020	5.170	-0.656	-0.606	-0.001	-0.002	-0.047	0.000
82	B	90	GLY	0	0.108	0.044	7.165	0.204	0.204	0.000	0.000	0.000	0.000
83	B	91	PHE	0	-0.022	0.026	8.348	0.140	0.140	0.000	0.000	0.000	0.000
84	B	92	LEU	0	-0.018	-0.008	10.004	-0.348	-0.348	0.000	0.000	0.000	0.000
85	B	93	SER	0	-0.029	-0.027	11.706	1.164	1.164	0.000	0.000	0.000	0.000
86	B	94	GLN	0	-0.015	-0.022	13.228	-0.386	-0.386	0.000	0.000	0.000	0.000
87	B	95	ASP	-1	-0.671	-0.809	14.810	-12.248	-12.248	0.000	0.000	0.000	0.000
88	B	96	ILE	0	0.001	0.009	16.284	-0.626	-0.626	0.000	0.000	0.000	0.000
89	B	97	ILE	0	0.003	-0.002	11.258	-0.182	-0.182	0.000	0.000	0.000	0.000
90	B	98	THR	0	-0.037	-0.024	15.534	0.446	0.446	0.000	0.000	0.000	0.000
91	B	99	VAL	0	0.039	0.002	13.481	-0.666	-0.666	0.000	0.000	0.000	0.000
92	B	100	GLY	0	0.073	0.040	16.020	0.283	0.283	0.000	0.000	0.000	0.000
93	B	101	GLY	0	-0.033	-0.004	17.925	0.606	0.606	0.000	0.000	0.000	0.000
94	B	102	ILE	0	-0.003	-0.001	19.031	0.701	0.701	0.000	0.000	0.000	0.000
95	B	103	THR	0	-0.037	-0.011	19.031	-0.482	-0.482	0.000	0.000	0.000	0.000
96	B	104	VAL	0	0.028	0.019	16.554	0.333	0.333	0.000	0.000	0.000	0.000
97	B	105	THR	0	-0.026	-0.005	17.276	-0.194	-0.194	0.000	0.000	0.000	0.000
98	B	106	GLN	0	0.005	0.016	11.655	0.296	0.296	0.000	0.000	0.000	0.000
99	B	107	MET	0	-0.045	-0.033	13.262	1.143	1.143	0.000	0.000	0.000	0.000
100	B	108	PHE	0	-0.018	-0.006	8.594	-1.502	-1.502	0.000	0.000	0.000	0.000
101	B	109	GLY	0	0.015	0.003	6.696	1.216	1.216	0.000	0.000	0.000	0.000
102	B	110	GLU	-1	-0.769	-0.876	6.550	-14.063	-14.063	0.000	0.000	0.000	0.000
103	B	111	VAL	0	0.007	-0.011	2.746	-1.237	-0.814	2.422	-0.568	-2.277	0.005
104	B	112	THR	0	-0.022	-0.037	5.360	0.576	0.653	-0.001	-0.004	-0.072	0.000
105	B	113	GLU	-1	-0.937	-0.972	7.526	-13.464	-13.464	0.000	0.000	0.000	0.000
106	B	114	MET	0	0.034	0.013	1.870	-1.752	-3.453	9.627	-1.793	-6.133	0.007
107	B	115	PRO	0	-0.046	0.016	5.787	1.077	1.077	0.000	0.000	0.000	0.000
108	B	116	ALA	0	0.039	0.005	7.423	-0.661	-0.661	0.000	0.000	0.000	0.000
109	B	117	LEU	0	0.010	0.042	6.816	-0.735	-0.735	0.000	0.000	0.000	0.000
110	B	118	PRO	0	0.032	0.022	2.879	-2.206	-1.072	2.897	-0.847	-3.183	0.004
111	B	119	PHE	0	0.039	-0.015	2.096	-8.665	-2.487	10.109	-3.862	-12.426	-0.003
112	B	120	MET	0	-0.003	-0.004	3.132	-4.515	-3.416	0.106	-0.159	-1.046	-0.003
113	B	121	LEU	0	-0.058	-0.024	4.525	0.336	0.579	0.000	-0.036	-0.208	0.000
114	B	122	ALA	0	-0.024	0.003	2.334	-2.295	-1.497	6.343	-2.610	-4.532	-0.005
115	B	123	GLU	-1	-0.892	-0.962	3.588	-18.713	-19.918	0.190	1.571	-0.555	-0.001
116	B	124	PHE	0	-0.091	-0.047	2.228	-6.574	-1.795	6.246	-2.539	-8.486	0.005
117	B	125	ASP	-1	-0.814	-0.937	2.902	-27.715	-25.065	0.798	-1.014	-2.434	-0.007
118	B	126	GLY	0	0.039	-0.001	2.990	-1.586	0.999	3.557	-1.722	-4.421	-0.011
119	B	127	VAL	0	-0.054	-0.007	2.052	-10.400	-5.038	5.028	-2.268	-8.122	0.010
120	B	128	VAL	0	0.030	0.009	4.643	3.616	3.979	-0.001	-0.029	-0.333	0.000
121	B	129	GLY	0	-0.012	0.001	5.566	-3.965	-3.965	0.000	0.000	0.000	0.000
122	B	130	MET	0	-0.059	-0.043	6.262	6.324	6.324	0.000	0.000	0.000	0.000
123	B	131	GLY	0	0.010	0.004	7.210	2.293	2.293	0.000	0.000	0.000	0.000
124	B	132	PHE	0	-0.026	0.007	8.044	3.279	3.279	0.000	0.000	0.000	0.000
125	B	133	ILE	0	0.073	0.023	10.414	-1.644	-1.644	0.000	0.000	0.000	0.000
126	B	134	GLU	-1	-0.920	-0.964	12.318	-20.389	-20.389	0.000	0.000	0.000	0.000
127	B	135	GLN	0	-0.080	-0.036	6.435	-3.840	-3.840	0.000	0.000	0.000	0.000
128	B	136	ALA	0	-0.016	0.013	8.447	-2.214	-2.214	0.000	0.000	0.000	0.000
129	B	137	ILE	0	0.014	-0.008	5.515	2.655	2.655	0.000	0.000	0.000	0.000
130	B	138	GLY	0	-0.002	-0.010	9.455	0.578	0.578	0.000	0.000	0.000	0.000
131	B	139	ARG	1	0.888	0.942	12.432	17.114	17.114	0.000	0.000	0.000	0.000
132	B	140	VAL	0	-0.029	-0.006	10.725	0.943	0.943	0.000	0.000	0.000	0.000
133	B	141	THR	0	0.008	0.002	12.202	-1.312	-1.312	0.000	0.000	0.000	0.000
134	B	142	PRO	0	0.053	0.049	10.535	0.318	0.318	0.000	0.000	0.000	0.000
135	B	143	ILE	0	0.075	0.019	10.898	1.383	1.383	0.000	0.000	0.000	0.000
136	B	144	PHE	0	0.029	0.009	12.830	1.210	1.210	0.000	0.000	0.000	0.000
137	B	145	ASP	-1	-0.843	-0.923	14.600	-19.721	-19.721	0.000	0.000	0.000	0.000
138	B	146	ASN	0	0.017	-0.020	15.205	1.702	1.702	0.000	0.000	0.000	0.000
139	B	147	ILE	0	-0.044	-0.012	15.739	0.982	0.982	0.000	0.000	0.000	0.000
140	B	148	ILE	0	-0.018	-0.014	17.606	0.796	0.796	0.000	0.000	0.000	0.000
141	B	149	SER	0	-0.052	-0.022	20.574	0.712	0.712	0.000	0.000	0.000	0.000
142	B	150	GLN	0	-0.058	-0.033	21.007	0.329	0.329	0.000	0.000	0.000	0.000
143	B	151	GLY	0	-0.007	0.008	24.009	0.506	0.506	0.000	0.000	0.000	0.000
144	B	152	VAL	0	-0.040	-0.020	22.776	0.394	0.394	0.000	0.000	0.000	0.000
145	B	153	LEU	0	-0.059	-0.027	18.853	0.115	0.115	0.000	0.000	0.000	0.000
146	B	154	LYS	1	0.886	0.955	23.480	14.061	14.061	0.000	0.000	0.000	0.000
147	B	155	GLU	-1	-0.883	-0.954	22.343	-13.987	-13.987	0.000	0.000	0.000	0.000
148	B	156	ASP	-1	-0.879	-0.928	19.543	-15.443	-15.443	0.000	0.000	0.000	0.000
149	B	157	VAL	0	0.005	0.002	17.174	-0.870	-0.870	0.000	0.000	0.000	0.000
150	B	158	PHE	0	-0.022	-0.008	10.461	0.372	0.372	0.000	0.000	0.000	0.000
151	B	159	SER	0	0.009	-0.048	14.778	-0.608	-0.608	0.000	0.000	0.000	0.000
152	B	160	PHE	0	-0.044	-0.042	8.525	-0.454	-0.454	0.000	0.000	0.000	0.000
153	B	161	TYR	0	0.026	0.018	13.357	0.243	0.243	0.000	0.000	0.000	0.000
154	B	162	TYR	0	-0.042	-0.049	7.260	0.163	0.163	0.000	0.000	0.000	0.000
155	B	163	ASN	0	0.067	0.040	13.397	0.612	0.612	0.000	0.000	0.000	0.000
156	B	164	ARG	1	0.910	0.924	13.417	15.027	15.027	0.000	0.000	0.000	0.000
157	B	165	ASP	-1	-0.833	-0.919	12.318	-17.210	-17.210	0.000	0.000	0.000	0.000
158	B	166	SER	0	-0.122	-0.071	14.542	0.881	0.881	0.000	0.000	0.000	0.000
159	B	167	GLU	-1	-0.793	-0.838	17.507	-12.251	-12.251	0.000	0.000	0.000	0.000
160	B	168	ASN	0	-0.099	-0.084	19.584	0.485	0.485	0.000	0.000	0.000	0.000
161	B	169	SER	0	-0.028	-0.030	22.159	-0.165	-0.165	0.000	0.000	0.000	0.000
162	B	170	GLN	0	-0.060	-0.026	20.042	0.349	0.349	0.000	0.000	0.000	0.000
163	B	171	SER	0	-0.015	-0.005	20.625	-0.222	-0.222	0.000	0.000	0.000	0.000
164	B	172	LEU	0	-0.003	0.006	17.811	-0.565	-0.565	0.000	0.000	0.000	0.000
165	B	173	GLY	0	0.057	0.024	14.154	-0.023	-0.023	0.000	0.000	0.000	0.000
166	B	174	GLY	0	0.037	-0.007	13.620	-1.374	-1.374	0.000	0.000	0.000	0.000
167	B	175	GLN	0	-0.089	-0.053	14.277	1.445	1.445	0.000	0.000	0.000	0.000
168	B	176	ILE	0	0.010	0.032	9.750	-0.783	-0.783	0.000	0.000	0.000	0.000
169	B	177	VAL	0	-0.003	-0.001	14.173	1.474	1.474	0.000	0.000	0.000	0.000
170	B	178	LEU	0	-0.015	-0.014	13.896	-0.789	-0.789	0.000	0.000	0.000	0.000
171	B	179	GLY	0	0.020	-0.008	17.583	1.118	1.118	0.000	0.000	0.000	0.000
172	B	180	GLY	0	-0.002	-0.027	19.515	1.016	1.016	0.000	0.000	0.000	0.000
173	B	181	SER	0	0.019	0.029	18.983	-1.499	-1.499	0.000	0.000	0.000	0.000
174	B	182	ASP	-1	-0.859	-0.933	20.324	-13.510	-13.510	0.000	0.000	0.000	0.000
175	B	183	PRO	0	0.016	-0.009	22.237	-0.289	-0.289	0.000	0.000	0.000	0.000
176	B	184	GLN	0	-0.069	-0.031	24.135	0.412	0.412	0.000	0.000	0.000	0.000
177	B	185	HIS	0	-0.007	-0.002	20.128	0.104	0.104	0.000	0.000	0.000	0.000
178	B	186	TYR	0	-0.003	0.021	20.415	-0.806	-0.806	0.000	0.000	0.000	0.000
179	B	187	GLU	-1	-0.952	-0.975	22.270	-11.687	-11.687	0.000	0.000	0.000	0.000
180	B	188	GLY	0	-0.019	-0.010	24.283	-0.365	-0.365	0.000	0.000	0.000	0.000
181	B	189	ASN	0	-0.042	-0.034	25.332	0.041	0.041	0.000	0.000	0.000	0.000
182	B	190	PHE	0	0.026	0.019	18.098	-0.178	-0.178	0.000	0.000	0.000	0.000
183	B	191	HIS	0	-0.077	-0.029	21.190	0.993	0.993	0.000	0.000	0.000	0.000
184	B	192	TYR	0	-0.054	-0.054	18.844	-0.502	-0.502	0.000	0.000	0.000	0.000
185	B	193	ILE	0	-0.048	-0.013	16.843	0.908	0.908	0.000	0.000	0.000	0.000
186	B	194	ASN	0	0.002	-0.014	17.552	-1.042	-1.042	0.000	0.000	0.000	0.000
187	B	195	LEU	0	-0.032	-0.002	12.777	-0.354	-0.354	0.000	0.000	0.000	0.000
188	B	196	ILE	0	-0.056	-0.019	14.183	1.218	1.218	0.000	0.000	0.000	0.000
189	B	197	LYS	1	0.940	0.962	13.190	22.452	22.452	0.000	0.000	0.000	0.000
190	B	198	THR	0	0.034	0.022	14.341	-0.932	-0.932	0.000	0.000	0.000	0.000
191	B	199	GLY	0	-0.003	-0.005	12.572	0.389	0.389	0.000	0.000	0.000	0.000
192	B	200	VAL	0	-0.039	-0.030	7.635	-2.255	-2.255	0.000	0.000	0.000	0.000
193	B	201	TRP	0	0.027	0.020	7.777	3.825	3.825	0.000	0.000	0.000	0.000
194	B	202	GLN	0	-0.045	-0.030	9.120	-1.291	-1.291	0.000	0.000	0.000	0.000
195	B	203	ILE	0	0.014	0.006	10.881	2.182	2.182	0.000	0.000	0.000	0.000
196	B	204	GLN	0	0.023	-0.005	13.975	-0.413	-0.413	0.000	0.000	0.000	0.000
197	B	205	MET	0	-0.043	-0.002	14.472	-0.266	-0.266	0.000	0.000	0.000	0.000
198	B	206	LYS	1	0.844	0.911	17.379	14.042	14.042	0.000	0.000	0.000	0.000
199	B	207	GLY	0	0.073	0.041	19.877	0.780	0.780	0.000	0.000	0.000	0.000
200	B	208	VAL	0	-0.011	-0.003	17.116	-0.676	-0.676	0.000	0.000	0.000	0.000
201	B	209	SER	0	0.003	-0.006	20.312	0.595	0.595	0.000	0.000	0.000	0.000
202	B	210	VAL	0	0.025	0.018	22.185	-0.563	-0.563	0.000	0.000	0.000	0.000
203	B	211	GLY	0	-0.005	-0.011	24.263	0.576	0.576	0.000	0.000	0.000	0.000
204	B	212	SER	0	-0.056	-0.025	26.758	-0.096	-0.096	0.000	0.000	0.000	0.000
205	B	213	SER	0	0.006	-0.004	28.210	0.031	0.031	0.000	0.000	0.000	0.000
206	B	214	THR	0	-0.027	-0.004	23.824	-0.254	-0.254	0.000	0.000	0.000	0.000
207	B	215	LEU	0	-0.066	-0.016	22.128	0.415	0.415	0.000	0.000	0.000	0.000
208	B	216	LEU	0	0.027	-0.003	18.523	-0.019	-0.019	0.000	0.000	0.000	0.000
209	B	221	CYS	0	-0.113	-0.035	15.776	-0.663	-0.663	0.000	0.000	0.000	0.000
210	B	218	GLU	-1	-0.843	-0.926	20.521	-12.942	-12.942	0.000	0.000	0.000	0.000
211	B	219	ASP	-1	-0.971	-0.981	23.297	-11.515	-11.515	0.000	0.000	0.000	0.000
212	B	220	GLY	0	-0.040	-0.008	20.388	-0.077	-0.077	0.000	0.000	0.000	0.000
213	B	222	LEU	0	-0.003	-0.004	12.209	0.070	0.070	0.000	0.000	0.000	0.000
214	B	223	ALA	0	0.057	0.020	10.957	-0.281	-0.281	0.000	0.000	0.000	0.000
215	B	224	LEU	0	-0.034	-0.010	3.731	1.149	1.358	0.002	-0.023	-0.188	0.000
216	B	225	VAL	0	0.014	0.010	7.952	-0.720	-0.720	0.000	0.000	0.000	0.000
217	B	226	ASP	-1	-0.772	-0.882	1.841	-140.494	-141.164	17.313	-8.400	-8.243	-0.116
218	B	227	THR	0	0.013	-0.015	4.515	-4.555	-4.307	-0.001	-0.025	-0.223	0.000
219	B	228	GLY	0	0.048	0.043	2.645	8.462	9.642	0.918	-0.651	-1.447	-0.001
220	B	229	ALA	0	-0.056	-0.019	2.494	-12.365	-7.581	3.161	-2.865	-5.079	-0.045
221	B	230	SER	0	0.003	-0.035	2.658	3.599	5.356	0.557	-0.637	-1.677	-0.011
222	B	231	TYR	0	-0.018	-0.015	4.428	4.564	4.786	0.000	-0.024	-0.198	0.000
223	B	232	ILE	0	-0.021	0.013	7.515	-3.243	-3.243	0.000	0.000	0.000	0.000
224	B	233	SER	0	0.000	-0.005	7.005	1.481	1.481	0.000	0.000	0.000	0.000
225	B	234	GLY	0	0.065	0.027	9.493	-0.344	-0.344	0.000	0.000	0.000	0.000
226	B	235	SER	0	0.031	0.020	11.894	-0.416	-0.416	0.000	0.000	0.000	0.000
227	B	236	THR	0	-0.012	-0.064	13.703	0.297	0.297	0.000	0.000	0.000	0.000
228	B	237	SER	0	0.013	0.010	15.764	0.157	0.157	0.000	0.000	0.000	0.000
229	B	238	SER	0	-0.036	-0.010	15.769	0.774	0.774	0.000	0.000	0.000	0.000
230	B	239	ILE	0	-0.004	0.003	13.261	0.494	0.494	0.000	0.000	0.000	0.000
231	B	240	GLU	-1	-0.917	-0.961	16.671	-13.725	-13.725	0.000	0.000	0.000	0.000
232	B	241	LYS	1	0.972	0.987	19.885	12.840	12.840	0.000	0.000	0.000	0.000
233	B	242	LEU	0	-0.010	-0.005	16.561	0.442	0.442	0.000	0.000	0.000	0.000
234	B	243	MET	0	-0.010	-0.013	15.796	0.720	0.720	0.000	0.000	0.000	0.000
235	B	244	GLU	-1	-0.979	-0.978	20.886	-11.096	-11.096	0.000	0.000	0.000	0.000
236	B	245	ALA	0	-0.052	-0.019	23.544	0.464	0.464	0.000	0.000	0.000	0.000
237	B	246	LEU	0	-0.050	-0.027	19.470	0.251	0.251	0.000	0.000	0.000	0.000
238	B	247	GLY	0	-0.003	0.018	23.619	0.329	0.329	0.000	0.000	0.000	0.000
239	B	248	ALA	0	-0.017	-0.003	19.796	0.148	0.148	0.000	0.000	0.000	0.000
240	B	249	LYS	1	0.910	0.940	21.559	10.743	10.743	0.000	0.000	0.000	0.000
241	B	250	LYS	1	0.936	0.977	16.393	15.507	15.507	0.000	0.000	0.000	0.000
242	B	251	ARG	1	0.825	0.910	15.130	14.865	14.865	0.000	0.000	0.000	0.000
243	B	252	LEU	0	-0.022	-0.024	16.028	-0.361	-0.361	0.000	0.000	0.000	0.000
244	B	253	PHE	0	0.013	0.001	11.333	-0.087	-0.087	0.000	0.000	0.000	0.000
245	B	254	ASP	-1	-0.811	-0.884	12.090	-17.273	-17.273	0.000	0.000	0.000	0.000
246	B	255	TYR	0	0.061	0.017	13.970	0.827	0.827	0.000	0.000	0.000	0.000
247	B	256	VAL	0	-0.029	-0.024	16.438	-0.240	-0.240	0.000	0.000	0.000	0.000
248	B	257	VAL	0	0.088	0.059	18.959	0.365	0.365	0.000	0.000	0.000	0.000
249	B	258	LYS	1	0.966	0.984	21.559	9.517	9.517	0.000	0.000	0.000	0.000
250	B	296	CYS	0	-0.050	-0.003	18.095	-0.025	-0.025	0.000	0.000	0.000	0.000
251	B	260	ASN	0	0.018	-0.006	23.378	-0.235	-0.235	0.000	0.000	0.000	0.000
252	B	261	GLU	-1	-0.906	-0.958	26.129	-9.897	-9.897	0.000	0.000	0.000	0.000
253	B	262	GLY	0	0.025	0.055	22.623	-0.074	-0.074	0.000	0.000	0.000	0.000
254	B	263	PRO	0	0.019	-0.002	23.291	-0.141	-0.141	0.000	0.000	0.000	0.000
255	B	264	THR	0	-0.129	-0.081	25.167	0.156	0.156	0.000	0.000	0.000	0.000
256	B	265	LEU	0	-0.031	-0.009	21.178	0.140	0.140	0.000	0.000	0.000	0.000
257	B	266	PRO	0	-0.012	0.007	24.175	0.055	0.055	0.000	0.000	0.000	0.000
258	B	267	ASP	-1	-0.843	-0.921	23.060	-13.069	-13.069	0.000	0.000	0.000	0.000
259	B	268	ILE	0	-0.005	0.001	18.070	0.152	0.152	0.000	0.000	0.000	0.000
260	B	269	SER	0	-0.012	0.016	20.433	-0.431	-0.431	0.000	0.000	0.000	0.000
261	B	270	PHE	0	0.037	0.017	15.051	-0.262	-0.262	0.000	0.000	0.000	0.000
262	B	271	HIS	0	0.078	0.039	18.675	0.187	0.187	0.000	0.000	0.000	0.000
263	B	272	LEU	0	0.010	0.016	15.265	-0.320	-0.320	0.000	0.000	0.000	0.000
264	B	273	GLY	0	0.046	-0.003	19.295	0.419	0.419	0.000	0.000	0.000	0.000
265	B	274	GLY	0	-0.072	-0.045	21.642	0.417	0.417	0.000	0.000	0.000	0.000
266	B	275	LYS	1	0.932	0.999	21.604	15.153	15.153	0.000	0.000	0.000	0.000
267	B	276	GLU	-1	-0.843	-0.941	21.940	-14.305	-14.305	0.000	0.000	0.000	0.000
268	B	277	TYR	0	-0.060	-0.039	18.174	0.329	0.329	0.000	0.000	0.000	0.000
269	B	278	THR	0	0.020	-0.007	19.567	-0.411	-0.411	0.000	0.000	0.000	0.000
270	B	279	LEU	0	-0.044	-0.020	15.328	-0.252	-0.252	0.000	0.000	0.000	0.000
271	B	280	THR	0	0.044	0.029	19.860	0.532	0.532	0.000	0.000	0.000	0.000
272	B	281	SER	0	0.063	0.021	19.781	-0.759	-0.759	0.000	0.000	0.000	0.000
273	B	282	ALA	0	-0.018	-0.014	19.254	-0.471	-0.471	0.000	0.000	0.000	0.000
274	B	283	ASP	-1	-0.819	-0.901	16.989	-15.947	-15.947	0.000	0.000	0.000	0.000
275	B	284	TYR	0	-0.054	-0.052	14.781	-1.341	-1.341	0.000	0.000	0.000	0.000
276	B	285	VAL	0	-0.030	-0.008	15.256	-0.422	-0.422	0.000	0.000	0.000	0.000
277	B	286	PHE	0	0.039	0.029	9.771	-0.219	-0.219	0.000	0.000	0.000	0.000
278	B	287	GLN	0	-0.043	-0.022	15.549	0.403	0.403	0.000	0.000	0.000	0.000
279	B	288	GLU	-1	-0.830	-0.929	14.532	-14.905	-14.905	0.000	0.000	0.000	0.000
280	B	289	SER	0	-0.075	-0.043	18.756	0.758	0.758	0.000	0.000	0.000	0.000
281	B	290	TYR	0	0.112	0.041	22.380	-0.167	-0.167	0.000	0.000	0.000	0.000
282	B	291	SER	0	-0.067	-0.035	25.225	0.480	0.480	0.000	0.000	0.000	0.000
283	B	292	SER	0	0.076	0.020	26.007	-0.218	-0.218	0.000	0.000	0.000	0.000
284	B	293	LYS	1	0.866	0.944	26.737	9.099	9.099	0.000	0.000	0.000	0.000
285	B	294	LYS	1	0.894	0.940	22.444	10.323	10.323	0.000	0.000	0.000	0.000
286	B	295	LEU	0	-0.002	0.002	20.321	0.141	0.141	0.000	0.000	0.000	0.000
287	B	297	THR	0	0.038	0.018	12.570	0.176	0.176	0.000	0.000	0.000	0.000
288	B	298	LEU	0	0.042	0.023	14.802	0.006	0.006	0.000	0.000	0.000	0.000
289	B	299	ALA	0	-0.004	0.027	10.614	-0.802	-0.802	0.000	0.000	0.000	0.000
290	B	300	ILE	0	-0.018	-0.023	10.981	-1.854	-1.854	0.000	0.000	0.000	0.000
291	B	301	HIS	0	-0.035	-0.015	9.385	2.135	2.135	0.000	0.000	0.000	0.000
292	B	302	ALA	0	0.002	0.006	10.791	-1.224	-1.224	0.000	0.000	0.000	0.000
293	B	303	MET	0	-0.016	-0.030	5.127	-2.489	-2.489	0.000	0.000	0.000	0.000
294	B	304	ASP	-1	-0.826	-0.852	9.668	-19.796	-19.796	0.000	0.000	0.000	0.000
295	B	305	ILE	0	-0.024	-0.013	5.403	-0.601	-0.601	0.000	0.000	0.000	0.000
296	B	306	PRO	0	0.020	0.013	7.056	1.823	1.823	0.000	0.000	0.000	0.000
297	B	307	PRO	0	0.036	0.052	9.029	-1.797	-1.797	0.000	0.000	0.000	0.000
298	B	308	PRO	0	-0.020	-0.039	9.640	-0.048	-0.048	0.000	0.000	0.000	0.000
299	B	309	THR	0	-0.008	-0.015	6.176	1.879	1.879	0.000	0.000	0.000	0.000
300	B	310	GLY	0	0.018	0.027	9.097	-0.288	-0.288	0.000	0.000	0.000	0.000
301	B	311	PRO	0	-0.011	-0.031	10.433	1.338	1.338	0.000	0.000	0.000	0.000
302	B	312	THR	0	-0.079	-0.058	7.774	1.041	1.041	0.000	0.000	0.000	0.000
303	B	313	TRP	0	0.054	0.032	9.982	-0.788	-0.788	0.000	0.000	0.000	0.000
304	B	314	ALA	0	-0.026	-0.005	5.747	-1.840	-1.840	0.000	0.000	0.000	0.000
305	B	315	LEU	0	-0.011	-0.007	7.817	2.121	2.121	0.000	0.000	0.000	0.000
306	B	316	GLY	0	0.095	0.047	6.582	-2.786	-2.786	0.000	0.000	0.000	0.000
307	B	317	ALA	0	0.001	-0.014	6.998	4.858	4.858	0.000	0.000	0.000	0.000
308	B	318	THR	0	-0.044	-0.046	8.743	2.251	2.251	0.000	0.000	0.000	0.000
309	B	319	PHE	0	0.004	-0.001	11.030	2.331	2.331	0.000	0.000	0.000	0.000
310	B	320	ILE	0	-0.024	-0.007	8.221	1.417	1.417	0.000	0.000	0.000	0.000
311	B	321	ARG	1	0.905	0.963	9.091	25.301	25.301	0.000	0.000	0.000	0.000
312	B	322	LYS	1	0.781	0.914	14.070	16.843	16.843	0.000	0.000	0.000	0.000
313	B	323	PHE	0	-0.055	-0.027	15.523	1.820	1.820	0.000	0.000	0.000	0.000
314	B	324	TYR	0	0.137	0.082	14.704	-1.862	-1.862	0.000	0.000	0.000	0.000
315	B	325	THR	0	-0.059	-0.047	11.661	0.038	0.038	0.000	0.000	0.000	0.000
316	B	326	GLU	-1	-0.785	-0.816	14.276	-17.054	-17.054	0.000	0.000	0.000	0.000
317	B	327	PHE	0	-0.019	-0.025	9.061	-0.452	-0.452	0.000	0.000	0.000	0.000
318	B	328	ASP	-1	-0.723	-0.853	14.035	-15.338	-15.338	0.000	0.000	0.000	0.000
319	B	329	ARG	1	0.890	0.927	13.637	20.814	20.814	0.000	0.000	0.000	0.000
320	B	330	ARG	1	0.925	0.981	17.174	13.587	13.587	0.000	0.000	0.000	0.000
321	B	331	ASN	0	-0.118	-0.088	20.255	1.178	1.178	0.000	0.000	0.000	0.000
322	B	332	ASN	0	-0.023	0.006	16.671	-0.718	-0.718	0.000	0.000	0.000	0.000
323	B	333	ARG	1	0.885	0.946	17.106	15.251	15.251	0.000	0.000	0.000	0.000
324	B	334	ILE	0	0.026	0.013	11.287	-0.783	-0.783	0.000	0.000	0.000	0.000
325	B	335	GLY	0	0.003	0.000	15.401	1.143	1.143	0.000	0.000	0.000	0.000
326	B	336	PHE	0	-0.034	-0.016	12.655	-1.079	-1.079	0.000	0.000	0.000	0.000
327	B	337	ALA	0	0.027	0.015	17.713	1.111	1.111	0.000	0.000	0.000	0.000
328	B	338	LEU	0	-0.065	-0.021	19.054	-0.953	-0.953	0.000	0.000	0.000	0.000
329	B	339	ALA	0	-0.002	-0.009	17.828	0.351	0.351	0.000	0.000	0.000	0.000
330	B	340	ARG	0	0.026	0.016	19.976	-2.058	-2.058	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:343:A6T)