FMO DATABASE

FMODB ID: XVKL1

Calculation Name: 4GJ6-B-Xray37

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: n-{[(3s,4s)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-n-phenylaniline

ligand 3-letter code: 0LS

PDB ID: 4GJ6

Chain ID: B

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-02-14

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	0LS=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5230614.916024
FMO2-HF: Nuclear repulsion	5099830.706042
FMO2-HF: Total energy	-130784.209981
FMO2-MP2: Total energy	-131162.002015

3D Structure

Snapshot

Ligand structure

0LS

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.
-316.520	-286.741	75.301	-35.990	-69.097	0.287

Interactive mode: IFIE and PIEDA for fragment #331(B:1001:0LS)

Summations of interaction energy for fragment #331(B:1001:0LS)

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.
-316.52	-286.741	75.301	-35.99	-69.097	-0.287

Interaction energy analysis for fragmet #331(B:1001:0LS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.713 / q_NPA : 0.837

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	2	SER	1	0.736	0.845	20.048	14.521	14.521	0.000	0.000	0.000	0.000
2	B	3	SER	0	0.101	0.050	18.581	-0.262	-0.262	0.000	0.000	0.000	0.000
3	B	4	VAL	0	-0.021	-0.006	13.085	0.530	0.530	0.000	0.000	0.000	0.000
4	B	5	ILE	0	0.010	0.007	15.052	-0.721	-0.721	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.060	-0.021	10.318	-0.680	-0.680	0.000	0.000	0.000	0.000
6	B	7	THR	0	-0.005	0.006	12.011	1.695	1.695	0.000	0.000	0.000	0.000
7	B	8	ASN	0	-0.013	-0.005	11.336	-2.460	-2.460	0.000	0.000	0.000	0.000
8	B	9	TYR	0	0.024	0.009	8.960	1.735	1.735	0.000	0.000	0.000	0.000
9	B	10	MET	0	0.001	-0.016	9.334	-1.206	-1.206	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.804	-0.894	9.905	-18.206	-18.206	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.093	-0.039	5.019	-1.566	-1.566	0.000	0.000	0.000	0.000
12	B	13	GLN	0	-0.007	0.008	4.586	-5.514	-5.310	-0.001	-0.017	-0.187	0.000
13	B	14	TYR	0	0.019	0.017	6.845	2.726	2.726	0.000	0.000	0.000	0.000
14	B	15	TYR	0	-0.059	-0.060	7.017	-3.212	-3.212	0.000	0.000	0.000	0.000
15	B	16	GLY	0	0.056	0.027	8.545	2.104	2.104	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-1.004	-0.984	10.801	-16.270	-16.270	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.045	-0.026	11.513	0.015	0.015	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.025	0.013	14.311	0.346	0.346	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.037	-0.026	12.994	-0.108	-0.108	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.060	0.031	17.533	0.365	0.365	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.085	-0.032	21.094	0.109	0.109	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.034	-0.006	24.611	0.343	0.343	0.000	0.000	0.000	0.000
23	B	24	PRO	0	-0.008	-0.003	20.129	-0.229	-0.229	0.000	0.000	0.000	0.000
24	B	25	GLN	0	0.018	0.009	17.696	-0.085	-0.085	0.000	0.000	0.000	0.000
25	B	26	THR	0	0.003	0.001	16.125	-0.633	-0.633	0.000	0.000	0.000	0.000
26	B	27	PHE	0	-0.011	0.000	10.803	0.264	0.264	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.852	0.932	9.592	17.346	17.346	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.016	-0.026	6.945	-0.825	-0.825	0.000	0.000	0.000	0.000
29	B	30	VAL	0	0.037	0.031	2.478	-0.580	0.397	0.479	-0.261	-1.195	-0.001
30	B	31	PHE	0	-0.004	0.000	4.935	-0.960	-0.849	-0.001	-0.004	-0.107	0.000
31	B	32	ASP	-1	-0.733	-0.836	1.805	-134.383	-134.460	14.528	-7.859	-6.592	-0.099
32	B	33	THR	0	-0.018	-0.005	4.622	-1.405	-1.226	-0.001	-0.016	-0.162	0.000
33	B	34	GLY	0	0.019	0.008	2.186	7.598	8.401	1.899	-1.316	-1.387	-0.003
34	B	35	SER	0	-0.078	-0.053	2.911	8.591	11.175	0.684	-0.667	-2.601	-0.014
35	B	36	SER	0	0.026	0.001	4.547	2.205	2.333	0.000	-0.016	-0.113	0.000
36	B	37	ASN	0	-0.006	-0.004	7.610	2.514	2.514	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.034	0.028	8.614	-2.806	-2.806	0.000	0.000	0.000	0.000
38	B	39	TRP	0	-0.038	-0.030	3.873	2.660	3.015	0.002	-0.066	-0.292	0.000
39	B	40	VAL	0	0.048	0.030	8.017	-1.631	-1.631	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.021	0.014	8.863	0.759	0.759	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.024	-0.037	11.357	0.882	0.882	0.000	0.000	0.000	0.000
42	B	43	SER	0	0.009	-0.018	15.097	-0.124	-0.124	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.927	0.963	18.190	13.004	13.004	0.000	0.000	0.000	0.000
44	B	52	CYS	0	-0.029	0.007	10.383	0.067	0.067	0.000	0.000	0.000	0.000
45	B	46	SER	0	-0.030	-0.024	16.490	0.199	0.199	0.000	0.000	0.000	0.000
46	B	47	ARG	1	0.805	0.881	15.469	14.251	14.251	0.000	0.000	0.000	0.000
47	B	48	LEU	0	-0.021	0.007	17.364	-0.187	-0.187	0.000	0.000	0.000	0.000
48	B	49	TYR	0	0.041	-0.002	14.201	0.082	0.082	0.000	0.000	0.000	0.000
49	B	50	THR	0	-0.025	-0.010	11.522	0.054	0.054	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.051	0.012	8.498	-0.650	-0.650	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.025	0.000	12.748	0.459	0.459	0.000	0.000	0.000	0.000
52	B	54	TYR	0	-0.051	-0.029	11.708	1.012	1.012	0.000	0.000	0.000	0.000
53	B	55	HIS	0	-0.014	0.007	7.638	-0.075	-0.075	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.836	0.920	12.145	16.714	16.714	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.011	-0.010	13.493	-0.592	-0.592	0.000	0.000	0.000	0.000
56	B	58	PHE	0	-0.017	-0.006	14.657	0.304	0.304	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.809	-0.892	16.210	-12.045	-12.045	0.000	0.000	0.000	0.000
58	B	60	ALA	0	-0.017	-0.010	19.828	0.036	0.036	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.111	-0.065	21.517	0.449	0.449	0.000	0.000	0.000	0.000
60	B	62	ASP	-1	-0.890	-0.928	22.780	-10.686	-10.686	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.037	-0.044	21.994	-0.027	-0.027	0.000	0.000	0.000	0.000
62	B	64	SER	0	-0.014	-0.009	24.230	0.117	0.117	0.000	0.000	0.000	0.000
63	B	65	SER	0	-0.084	-0.056	23.170	0.299	0.299	0.000	0.000	0.000	0.000
64	B	66	TYR	0	-0.043	-0.016	19.354	0.181	0.181	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.808	0.891	22.808	11.843	11.843	0.000	0.000	0.000	0.000
66	B	68	HIS	0	0.018	0.040	20.849	-0.127	-0.127	0.000	0.000	0.000	0.000
67	B	69	ASN	0	0.850	0.891	20.985	13.573	13.573	0.000	0.000	0.000	0.000
68	B	70	GLY	0	-0.002	0.021	22.193	0.202	0.202	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.020	-0.016	19.583	0.343	0.343	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.816	-0.886	15.572	-18.084	-18.084	0.000	0.000	0.000	0.000
71	B	73	LEU	0	-0.008	0.001	11.889	-0.351	-0.351	0.000	0.000	0.000	0.000
72	B	74	THR	0	-0.034	-0.027	12.755	-0.170	-0.170	0.000	0.000	0.000	0.000
73	B	75	LEU	0	0.001	0.017	6.774	-0.475	-0.475	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.874	0.924	6.944	23.936	23.936	0.000	0.000	0.000	0.000
75	B	77	TYR	0	0.092	0.058	2.303	-6.188	-2.835	4.920	-1.474	-6.799	0.006
76	B	78	SER	0	0.004	-0.007	4.261	1.468	1.841	-0.001	-0.018	-0.354	0.000
77	B	79	THR	0	-0.068	-0.055	6.103	2.021	2.021	0.000	0.000	0.000	0.000
78	B	80	GLY	0	0.018	0.012	8.122	2.259	2.259	0.000	0.000	0.000	0.000
79	B	81	THR	0	-0.024	-0.020	8.547	-2.235	-2.235	0.000	0.000	0.000	0.000
80	B	82	VAL	0	-0.005	0.015	5.685	0.820	0.820	0.000	0.000	0.000	0.000
81	B	83	SER	0	-0.037	-0.049	8.956	-0.585	-0.585	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.061	0.023	12.554	-0.081	-0.081	0.000	0.000	0.000	0.000
83	B	85	PHE	0	-0.052	-0.010	14.440	0.619	0.619	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.021	-0.004	15.460	-0.649	-0.649	0.000	0.000	0.000	0.000
85	B	87	SER	0	-0.046	-0.053	17.439	1.309	1.309	0.000	0.000	0.000	0.000
86	B	88	GLN	0	-0.033	-0.028	18.228	-0.600	-0.600	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.670	-0.793	19.102	-12.560	-12.560	0.000	0.000	0.000	0.000
88	B	90	ILE	0	-0.063	-0.025	20.261	-0.427	-0.427	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.026	0.007	14.582	-0.300	-0.300	0.000	0.000	0.000	0.000
90	B	92	THR	0	-0.032	-0.022	18.241	0.234	0.234	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.032	0.006	13.952	-0.601	-0.601	0.000	0.000	0.000	0.000
92	B	94	GLY	0	0.071	0.041	16.788	0.334	0.334	0.000	0.000	0.000	0.000
93	B	95	GLY	0	-0.017	0.006	18.696	0.557	0.557	0.000	0.000	0.000	0.000
94	B	96	ILE	0	-0.007	0.004	19.693	0.640	0.640	0.000	0.000	0.000	0.000
95	B	97	THR	0	0.013	0.010	19.942	-0.547	-0.547	0.000	0.000	0.000	0.000
96	B	98	VAL	0	0.034	0.031	18.021	0.418	0.418	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.011	0.000	20.044	-0.368	-0.368	0.000	0.000	0.000	0.000
98	B	100	GLN	0	0.017	0.016	15.131	0.601	0.601	0.000	0.000	0.000	0.000
99	B	101	MET	0	0.003	0.008	17.424	0.559	0.559	0.000	0.000	0.000	0.000
100	B	102	PHE	0	-0.048	-0.027	13.124	-1.356	-1.356	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.037	-0.003	12.372	1.127	1.127	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.697	-0.793	12.047	-15.283	-15.283	0.000	0.000	0.000	0.000
103	B	105	VAL	0	-0.030	-0.014	8.795	0.467	0.467	0.000	0.000	0.000	0.000
104	B	106	THR	0	0.005	-0.014	12.029	0.508	0.508	0.000	0.000	0.000	0.000
105	B	107	GLU	-1	-0.833	-0.883	11.968	-15.007	-15.007	0.000	0.000	0.000	0.000
106	B	108	MET	0	0.040	0.009	6.853	-2.160	-2.160	0.000	0.000	0.000	0.000
107	B	109	PRO	0	-0.023	0.005	6.295	1.814	1.814	0.000	0.000	0.000	0.000
108	B	110	ALA	0	0.022	0.000	7.646	-0.658	-0.658	0.000	0.000	0.000	0.000
109	B	111	LEU	0	0.013	0.024	7.181	0.072	0.072	0.000	0.000	0.000	0.000
110	B	112	PRO	0	0.049	0.018	2.604	-2.099	-0.827	1.944	-0.641	-2.575	0.005
111	B	113	PHE	0	0.067	0.017	2.608	-1.522	-0.557	3.104	-0.910	-3.160	-0.011
112	B	114	MET	0	-0.030	-0.002	5.704	1.207	1.207	0.000	0.000	0.000	0.000
113	B	115	LEU	0	-0.051	-0.027	8.017	1.444	1.444	0.000	0.000	0.000	0.000
114	B	116	ALA	0	0.006	0.023	5.462	-0.450	-0.450	0.000	0.000	0.000	0.000
115	B	117	GLU	-1	-0.775	-0.837	7.350	-16.488	-16.488	0.000	0.000	0.000	0.000
116	B	118	PHE	0	-0.028	-0.037	2.356	-2.528	-1.587	1.829	-0.540	-2.230	0.000
117	B	119	ASP	-1	-0.800	-0.894	6.655	-19.721	-19.721	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.010	-0.007	5.621	0.122	0.122	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.071	-0.024	2.814	-4.172	-3.102	0.736	-0.353	-1.453	0.001
120	B	122	VAL	0	0.019	0.003	5.466	3.902	3.902	0.000	0.000	0.000	0.000
121	B	123	GLY	0	0.013	0.009	6.230	-3.319	-3.319	0.000	0.000	0.000	0.000
122	B	124	MET	0	-0.052	-0.033	6.675	5.856	5.856	0.000	0.000	0.000	0.000
123	B	125	GLY	0	0.000	0.016	7.501	2.072	2.072	0.000	0.000	0.000	0.000
124	B	126	PHE	0	-0.006	0.007	8.754	3.069	3.069	0.000	0.000	0.000	0.000
125	B	127	ILE	0	0.046	0.017	10.210	-1.671	-1.671	0.000	0.000	0.000	0.000
126	B	128	GLU	-1	-0.837	-0.936	10.954	-21.126	-21.126	0.000	0.000	0.000	0.000
127	B	129	GLN	0	-0.058	-0.040	3.920	1.876	2.093	0.000	-0.038	-0.179	0.000
128	B	130	ALA	0	0.015	0.033	7.932	-2.594	-2.594	0.000	0.000	0.000	0.000
129	B	131	ILE	0	0.000	-0.005	7.163	2.486	2.486	0.000	0.000	0.000	0.000
130	B	132	GLY	0	0.029	0.006	11.269	0.178	0.178	0.000	0.000	0.000	0.000
131	B	133	ARG	1	0.768	0.880	10.705	21.508	21.508	0.000	0.000	0.000	0.000
132	B	134	VAL	0	0.001	0.011	13.284	0.918	0.918	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.037	0.014	14.045	-1.333	-1.333	0.000	0.000	0.000	0.000
134	B	136	PRO	0	0.034	0.037	11.394	0.378	0.378	0.000	0.000	0.000	0.000
135	B	137	ILE	0	0.049	0.022	12.313	1.309	1.309	0.000	0.000	0.000	0.000
136	B	138	PHE	0	0.013	0.005	13.197	1.149	1.149	0.000	0.000	0.000	0.000
137	B	139	ASP	-1	-0.744	-0.843	14.598	-19.894	-19.894	0.000	0.000	0.000	0.000
138	B	140	ASN	0	-0.025	-0.016	17.098	1.918	1.918	0.000	0.000	0.000	0.000
139	B	141	ILE	0	-0.009	-0.003	16.150	0.871	0.871	0.000	0.000	0.000	0.000
140	B	142	ILE	0	-0.015	0.000	18.096	0.833	0.833	0.000	0.000	0.000	0.000
141	B	143	SER	0	-0.077	-0.047	20.677	0.951	0.951	0.000	0.000	0.000	0.000
142	B	144	GLN	0	-0.058	-0.044	22.665	0.288	0.288	0.000	0.000	0.000	0.000
143	B	145	GLY	0	0.010	0.010	23.905	0.443	0.443	0.000	0.000	0.000	0.000
144	B	146	VAL	0	-0.062	-0.018	22.314	0.315	0.315	0.000	0.000	0.000	0.000
145	B	147	LEU	0	-0.045	-0.025	19.218	-0.552	-0.552	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.800	0.904	23.238	12.828	12.828	0.000	0.000	0.000	0.000
147	B	149	GLU	-1	-0.806	-0.897	22.494	-12.556	-12.556	0.000	0.000	0.000	0.000
148	B	150	ASP	-1	-0.858	-0.936	19.595	-14.993	-14.993	0.000	0.000	0.000	0.000
149	B	151	VAL	0	-0.044	-0.036	17.251	-0.960	-0.960	0.000	0.000	0.000	0.000
150	B	152	PHE	0	-0.001	-0.011	10.438	0.352	0.352	0.000	0.000	0.000	0.000
151	B	153	SER	0	0.014	-0.006	14.884	-0.978	-0.978	0.000	0.000	0.000	0.000
152	B	154	PHE	0	-0.017	-0.013	9.050	-0.079	-0.079	0.000	0.000	0.000	0.000
153	B	155	TYR	0	-0.065	-0.065	13.984	0.398	0.398	0.000	0.000	0.000	0.000
154	B	156	TYR	0	-0.021	-0.027	7.424	0.017	0.017	0.000	0.000	0.000	0.000
155	B	157	ASN	0	0.061	0.045	13.925	0.737	0.737	0.000	0.000	0.000	0.000
156	B	158	ARG	1	0.835	0.888	13.754	15.052	15.052	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.870	-0.944	13.412	-15.721	-15.721	0.000	0.000	0.000	0.000
158	B	160	SER	0	-0.062	-0.022	15.397	0.707	0.707	0.000	0.000	0.000	0.000
159	B	161	GLU	-1	-0.860	-0.918	19.182	-11.871	-11.871	0.000	0.000	0.000	0.000
160	B	162	ASN	0	-0.101	-0.050	22.396	0.328	0.328	0.000	0.000	0.000	0.000
161	B	163	SER	0	0.003	-0.015	23.194	-0.528	-0.528	0.000	0.000	0.000	0.000
162	B	164	GLN	0	-0.033	-0.029	22.183	0.155	0.155	0.000	0.000	0.000	0.000
163	B	165	SER	0	0.017	0.026	19.933	-0.083	-0.083	0.000	0.000	0.000	0.000
164	B	166	LEU	0	-0.036	-0.010	18.033	-0.475	-0.475	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.058	0.022	15.322	-0.200	-0.200	0.000	0.000	0.000	0.000
166	B	168	GLY	0	0.051	-0.006	13.731	-1.053	-1.053	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.071	-0.040	14.778	1.419	1.419	0.000	0.000	0.000	0.000
168	B	170	ILE	0	-0.007	0.016	10.296	-1.030	-1.030	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.018	-0.006	14.821	1.320	1.320	0.000	0.000	0.000	0.000
170	B	172	LEU	0	0.007	-0.002	14.845	-0.876	-0.876	0.000	0.000	0.000	0.000
171	B	173	GLY	0	0.043	0.004	18.202	1.059	1.059	0.000	0.000	0.000	0.000
172	B	174	GLY	0	-0.018	-0.021	19.864	0.992	0.992	0.000	0.000	0.000	0.000
173	B	175	SER	0	0.009	-0.003	19.595	-1.276	-1.276	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.808	-0.910	20.923	-13.195	-13.195	0.000	0.000	0.000	0.000
175	B	177	PRO	0	-0.008	0.003	22.857	-0.259	-0.259	0.000	0.000	0.000	0.000
176	B	178	GLN	0	-0.027	-0.014	24.377	0.898	0.898	0.000	0.000	0.000	0.000
177	B	179	HIS	0	-0.009	-0.020	20.146	0.274	0.274	0.000	0.000	0.000	0.000
178	B	180	TYR	0	-0.037	-0.005	20.619	-0.722	-0.722	0.000	0.000	0.000	0.000
179	B	181	GLU	-1	-0.922	-0.955	22.430	-11.126	-11.126	0.000	0.000	0.000	0.000
180	B	182	GLY	0	0.022	0.008	24.339	-0.387	-0.387	0.000	0.000	0.000	0.000
181	B	183	ASN	0	-0.017	-0.015	26.031	-0.074	-0.074	0.000	0.000	0.000	0.000
182	B	184	PHE	0	0.047	0.017	18.718	-0.060	-0.060	0.000	0.000	0.000	0.000
183	B	185	HIS	0	-0.028	-0.004	20.586	0.526	0.526	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.032	-0.027	18.907	-0.530	-0.530	0.000	0.000	0.000	0.000
185	B	187	ILE	0	-0.005	0.006	16.150	0.858	0.858	0.000	0.000	0.000	0.000
186	B	188	ASN	0	-0.035	-0.027	16.215	-0.313	-0.313	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.028	-0.010	10.291	-0.277	-0.277	0.000	0.000	0.000	0.000
188	B	190	ILE	0	-0.065	-0.018	11.152	1.117	1.117	0.000	0.000	0.000	0.000
189	B	191	LYS	1	0.797	0.910	6.485	26.585	26.585	0.000	0.000	0.000	0.000
190	B	192	THR	0	0.060	0.032	10.393	-1.252	-1.252	0.000	0.000	0.000	0.000
191	B	193	GLY	0	-0.003	-0.006	8.900	-0.526	-0.526	0.000	0.000	0.000	0.000
192	B	194	VAL	0	-0.054	-0.028	3.316	-2.970	-2.588	0.014	-0.072	-0.325	0.000
193	B	195	TRP	0	0.025	-0.002	6.577	3.881	3.881	0.000	0.000	0.000	0.000
194	B	196	GLN	0	-0.019	-0.016	6.553	-0.834	-0.834	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.023	0.009	8.425	2.054	2.054	0.000	0.000	0.000	0.000
196	B	198	GLN	0	0.008	-0.008	12.067	-1.293	-1.293	0.000	0.000	0.000	0.000
197	B	199	MET	0	-0.054	-0.012	13.716	0.096	0.096	0.000	0.000	0.000	0.000
198	B	200	LYS	1	0.795	0.872	15.963	13.653	13.653	0.000	0.000	0.000	0.000
199	B	201	GLY	0	0.045	0.025	18.616	0.864	0.864	0.000	0.000	0.000	0.000
200	B	202	VAL	0	-0.047	-0.011	16.302	-0.842	-0.842	0.000	0.000	0.000	0.000
201	B	203	SER	0	0.002	-0.013	19.465	0.802	0.802	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.016	0.008	19.377	-0.572	-0.572	0.000	0.000	0.000	0.000
203	B	205	GLY	0	-0.008	0.001	21.792	0.558	0.558	0.000	0.000	0.000	0.000
204	B	206	SER	0	-0.055	-0.020	24.513	0.024	0.024	0.000	0.000	0.000	0.000
205	B	207	SER	0	-0.082	-0.038	24.873	0.356	0.356	0.000	0.000	0.000	0.000
206	B	208	THR	0	-0.005	-0.028	23.164	-0.232	-0.232	0.000	0.000	0.000	0.000
207	B	209	LEU	0	-0.048	-0.012	20.661	0.493	0.493	0.000	0.000	0.000	0.000
208	B	210	LEU	0	0.011	0.008	17.381	-0.095	-0.095	0.000	0.000	0.000	0.000
209	B	215	CYS	0	-0.071	-0.023	15.036	-1.208	-1.208	0.000	0.000	0.000	0.000
210	B	212	GLU	-1	-0.775	-0.905	18.547	-13.531	-13.531	0.000	0.000	0.000	0.000
211	B	213	ASP	-1	-0.963	-0.976	19.020	-13.277	-13.277	0.000	0.000	0.000	0.000
212	B	214	GLY	0	-0.047	-0.004	18.696	0.275	0.275	0.000	0.000	0.000	0.000
213	B	216	LEU	0	0.049	0.014	9.783	-0.431	-0.431	0.000	0.000	0.000	0.000
214	B	217	ALA	0	0.023	0.014	9.691	-0.502	-0.502	0.000	0.000	0.000	0.000
215	B	218	LEU	0	-0.029	-0.017	2.247	-0.300	0.359	1.438	-0.472	-1.624	0.000
216	B	219	VAL	0	0.019	0.012	6.828	-1.393	-1.393	0.000	0.000	0.000	0.000
217	B	220	ASP	-1	-0.736	-0.871	1.731	-144.271	-144.189	20.008	-10.562	-9.527	-0.143
218	B	221	THR	0	0.014	-0.015	4.787	-0.697	-0.487	-0.001	-0.015	-0.195	0.000
219	B	222	GLY	0	0.041	0.036	2.796	6.629	7.491	0.541	-0.318	-1.085	-0.001
220	B	223	ALA	0	-0.059	-0.020	2.683	-5.667	0.179	4.331	-3.212	-6.964	-0.025
221	B	224	SER	0	0.003	-0.017	2.412	-0.278	1.385	5.266	-1.599	-5.330	-0.010
222	B	225	TYR	0	-0.030	-0.013	3.036	1.397	1.917	3.501	-0.759	-3.262	-0.007
223	B	226	ILE	0	-0.008	0.023	5.638	-3.496	-3.486	-0.001	-0.005	-0.005	0.000
224	B	227	SER	0	-0.034	-0.030	5.960	0.227	0.227	0.000	0.000	0.000	0.000
225	B	228	GLY	0	0.095	0.035	8.067	-0.492	-0.492	0.000	0.000	0.000	0.000
226	B	229	SER	0	0.043	0.038	9.850	0.115	0.115	0.000	0.000	0.000	0.000
227	B	230	THR	0	-0.019	-0.053	11.326	0.877	0.877	0.000	0.000	0.000	0.000
228	B	231	SER	0	-0.007	-0.001	12.510	0.159	0.159	0.000	0.000	0.000	0.000
229	B	232	SER	0	0.039	0.007	14.619	1.152	1.152	0.000	0.000	0.000	0.000
230	B	233	ILE	0	-0.015	0.006	10.525	0.429	0.429	0.000	0.000	0.000	0.000
231	B	234	GLU	-1	-0.843	-0.915	13.842	-13.524	-13.524	0.000	0.000	0.000	0.000
232	B	235	LYS	1	0.812	0.896	16.040	13.635	13.635	0.000	0.000	0.000	0.000
233	B	236	LEU	0	0.002	0.020	14.486	0.440	0.440	0.000	0.000	0.000	0.000
234	B	237	MET	0	-0.013	-0.014	12.332	0.651	0.651	0.000	0.000	0.000	0.000
235	B	238	GLU	-1	-0.896	-0.954	17.237	-11.927	-11.927	0.000	0.000	0.000	0.000
236	B	239	ALA	0	0.011	0.007	20.740	0.455	0.455	0.000	0.000	0.000	0.000
237	B	240	LEU	0	0.013	0.016	16.507	0.333	0.333	0.000	0.000	0.000	0.000
238	B	241	GLY	0	-0.004	0.020	20.197	0.099	0.099	0.000	0.000	0.000	0.000
239	B	242	ALA	0	0.002	-0.004	16.081	0.181	0.181	0.000	0.000	0.000	0.000
240	B	243	LYS	1	0.765	0.883	17.282	11.766	11.766	0.000	0.000	0.000	0.000
241	B	244	LYS	1	0.874	0.939	13.063	14.986	14.986	0.000	0.000	0.000	0.000
242	B	245	ARG	1	0.821	0.906	11.279	15.097	15.097	0.000	0.000	0.000	0.000
243	B	246	LEU	0	-0.022	0.000	11.044	0.263	0.263	0.000	0.000	0.000	0.000
244	B	247	PHE	0	0.020	-0.009	7.344	-0.206	-0.206	0.000	0.000	0.000	0.000
245	B	248	ASP	-1	-0.756	-0.846	8.400	-16.070	-16.070	0.000	0.000	0.000	0.000
246	B	249	TYR	0	0.039	0.011	9.431	1.073	1.073	0.000	0.000	0.000	0.000
247	B	250	VAL	0	-0.016	0.000	12.613	-0.180	-0.180	0.000	0.000	0.000	0.000
248	B	251	VAL	0	0.056	0.034	15.311	0.335	0.335	0.000	0.000	0.000	0.000
249	B	252	LYS	1	0.802	0.876	18.542	9.758	9.758	0.000	0.000	0.000	0.000
250	B	290	CYS	0	-0.051	0.004	15.968	-0.138	-0.138	0.000	0.000	0.000	0.000
251	B	254	ASN	0	-0.006	-0.012	20.779	0.018	0.018	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.754	-0.862	21.134	-9.969	-9.969	0.000	0.000	0.000	0.000
253	B	256	GLY	0	-0.004	0.022	18.695	-0.084	-0.084	0.000	0.000	0.000	0.000
254	B	257	PRO	0	0.040	0.002	19.364	-0.290	-0.290	0.000	0.000	0.000	0.000
255	B	258	THR	0	-0.092	-0.051	21.603	0.088	0.088	0.000	0.000	0.000	0.000
256	B	259	LEU	0	-0.017	0.011	17.336	0.238	0.238	0.000	0.000	0.000	0.000
257	B	260	PRO	0	0.014	0.012	21.129	-0.087	-0.087	0.000	0.000	0.000	0.000
258	B	261	ASP	-1	-0.809	-0.929	19.692	-13.257	-13.257	0.000	0.000	0.000	0.000
259	B	262	ILE	0	-0.026	-0.003	15.042	0.304	0.304	0.000	0.000	0.000	0.000
260	B	263	SER	0	-0.036	-0.026	18.000	-0.361	-0.361	0.000	0.000	0.000	0.000
261	B	264	PHE	0	0.036	0.014	14.022	-0.534	-0.534	0.000	0.000	0.000	0.000
262	B	265	HIS	0	0.021	0.026	18.022	0.268	0.268	0.000	0.000	0.000	0.000
263	B	266	LEU	0	0.028	0.005	14.145	-0.539	-0.539	0.000	0.000	0.000	0.000
264	B	267	GLY	0	0.043	0.013	18.164	0.427	0.427	0.000	0.000	0.000	0.000
265	B	268	GLY	0	-0.035	-0.032	20.348	0.616	0.616	0.000	0.000	0.000	0.000
266	B	269	LYS	1	0.831	0.926	21.656	14.463	14.463	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.764	-0.872	21.271	-14.669	-14.669	0.000	0.000	0.000	0.000
268	B	271	TYR	0	-0.046	-0.029	18.128	0.258	0.258	0.000	0.000	0.000	0.000
269	B	272	THR	0	0.010	0.008	18.728	-0.738	-0.738	0.000	0.000	0.000	0.000
270	B	273	LEU	0	-0.032	0.007	13.491	-0.053	-0.053	0.000	0.000	0.000	0.000
271	B	274	THR	0	0.008	-0.009	17.790	0.448	0.448	0.000	0.000	0.000	0.000
272	B	275	SER	0	0.034	-0.007	16.873	-0.803	-0.803	0.000	0.000	0.000	0.000
273	B	276	ALA	0	-0.014	-0.009	16.338	-0.490	-0.490	0.000	0.000	0.000	0.000
274	B	277	ASP	-1	-0.730	-0.828	14.885	-15.893	-15.893	0.000	0.000	0.000	0.000
275	B	278	TYR	0	-0.018	-0.040	11.881	-1.433	-1.433	0.000	0.000	0.000	0.000
276	B	279	VAL	0	-0.020	0.010	12.080	-0.178	-0.178	0.000	0.000	0.000	0.000
277	B	280	PHE	0	0.046	0.034	7.804	-0.058	-0.058	0.000	0.000	0.000	0.000
278	B	281	GLN	0	-0.003	-0.018	13.478	0.420	0.420	0.000	0.000	0.000	0.000
279	B	282	GLU	-1	-0.828	-0.911	14.083	-13.322	-13.322	0.000	0.000	0.000	0.000
280	B	283	SER	0	0.001	-0.021	17.479	0.555	0.555	0.000	0.000	0.000	0.000
281	B	284	TYR	0	0.086	0.028	20.600	-0.262	-0.262	0.000	0.000	0.000	0.000
282	B	285	SER	0	-0.032	-0.004	23.278	0.305	0.305	0.000	0.000	0.000	0.000
283	B	286	SER	0	0.040	0.017	23.736	-0.236	-0.236	0.000	0.000	0.000	0.000
284	B	287	LYS	1	0.910	0.942	25.890	8.181	8.181	0.000	0.000	0.000	0.000
285	B	288	LYS	1	0.816	0.903	16.913	12.279	12.279	0.000	0.000	0.000	0.000
286	B	289	LEU	0	0.021	0.017	17.701	0.058	0.058	0.000	0.000	0.000	0.000
287	B	291	THR	0	0.021	-0.005	9.650	0.349	0.349	0.000	0.000	0.000	0.000
288	B	292	LEU	0	0.001	0.005	11.384	-0.030	-0.030	0.000	0.000	0.000	0.000
289	B	293	ALA	0	-0.003	0.009	7.750	-0.603	-0.603	0.000	0.000	0.000	0.000
290	B	294	ILE	0	0.016	0.002	8.029	-1.563	-1.563	0.000	0.000	0.000	0.000
291	B	295	HIS	0	-0.039	-0.028	5.029	1.116	1.337	0.000	-0.021	-0.200	0.000
292	B	296	ALA	0	-0.029	-0.005	7.401	-0.698	-0.698	0.000	0.000	0.000	0.000
293	B	297	MET	0	-0.017	-0.024	3.089	-4.277	-2.283	0.616	-0.505	-2.105	-0.001
294	B	298	ASP	-1	-0.816	-0.878	6.785	-20.775	-20.775	0.000	0.000	0.000	0.000
295	B	299	ILE	0	-0.025	-0.002	3.169	-2.819	-0.552	0.773	-0.676	-2.364	0.008
296	B	300	PRO	0	0.031	0.014	2.492	0.463	1.881	1.148	-0.661	-1.906	0.007
297	B	301	PRO	0	0.026	0.032	3.779	-2.154	-1.713	0.009	-0.099	-0.351	0.000
298	B	302	PRO	0	-0.019	-0.016	4.126	-1.134	-0.927	0.000	-0.018	-0.189	0.000
299	B	303	THR	0	0.013	0.000	1.751	1.248	0.609	7.537	-2.756	-4.142	0.001
300	B	304	GLY	0	0.041	0.023	4.272	0.639	0.820	0.000	-0.044	-0.137	0.000
301	B	305	PRO	0	-0.015	-0.026	6.443	0.894	0.894	0.000	0.000	0.000	0.000
302	B	306	THR	0	-0.050	-0.027	5.553	1.201	1.201	0.000	0.000	0.000	0.000
303	B	307	TRP	0	0.065	0.034	8.754	-0.986	-0.986	0.000	0.000	0.000	0.000
304	B	308	ALA	0	-0.027	-0.008	5.213	-2.487	-2.487	0.000	0.000	0.000	0.000
305	B	309	LEU	0	-0.017	-0.011	7.256	2.921	2.921	0.000	0.000	0.000	0.000
306	B	310	GLY	0	0.076	0.042	6.457	-0.959	-0.959	0.000	0.000	0.000	0.000
307	B	311	ALA	0	0.003	-0.011	6.982	4.417	4.417	0.000	0.000	0.000	0.000
308	B	312	THR	0	-0.036	-0.044	8.330	2.134	2.134	0.000	0.000	0.000	0.000
309	B	313	PHE	0	-0.004	-0.005	10.218	1.826	1.826	0.000	0.000	0.000	0.000
310	B	314	ILE	0	-0.048	-0.029	8.453	1.366	1.366	0.000	0.000	0.000	0.000
311	B	315	ARG	1	0.841	0.928	9.115	22.413	22.413	0.000	0.000	0.000	0.000
312	B	316	LYS	1	0.785	0.911	14.056	15.903	15.903	0.000	0.000	0.000	0.000
313	B	317	PHE	0	-0.029	-0.011	15.637	1.369	1.369	0.000	0.000	0.000	0.000
314	B	318	TYR	0	0.098	0.064	15.095	-1.583	-1.583	0.000	0.000	0.000	0.000
315	B	319	THR	0	-0.030	-0.023	12.000	0.206	0.206	0.000	0.000	0.000	0.000
316	B	320	GLU	-1	-0.780	-0.856	14.964	-16.121	-16.121	0.000	0.000	0.000	0.000
317	B	321	PHE	0	0.006	-0.007	9.575	-0.498	-0.498	0.000	0.000	0.000	0.000
318	B	322	ASP	-1	-0.719	-0.846	14.390	-15.053	-15.053	0.000	0.000	0.000	0.000
319	B	323	ARG	1	0.802	0.857	13.369	21.150	21.150	0.000	0.000	0.000	0.000
320	B	324	ARG	1	0.896	0.962	17.018	13.216	13.216	0.000	0.000	0.000	0.000
321	B	325	ASN	0	-0.101	-0.074	19.509	1.364	1.364	0.000	0.000	0.000	0.000
322	B	326	ASN	0	-0.005	0.011	14.816	-0.680	-0.680	0.000	0.000	0.000	0.000
323	B	327	ARG	1	0.768	0.886	15.947	15.915	15.915	0.000	0.000	0.000	0.000
324	B	328	ILE	0	0.042	0.026	10.633	-0.925	-0.925	0.000	0.000	0.000	0.000
325	B	329	GLY	0	-0.014	-0.015	15.064	1.213	1.213	0.000	0.000	0.000	0.000
326	B	330	PHE	0	-0.014	0.009	12.936	-0.567	-0.567	0.000	0.000	0.000	0.000
327	B	331	ALA	0	-0.021	-0.003	18.262	1.057	1.057	0.000	0.000	0.000	0.000
328	B	332	LEU	0	-0.003	0.002	19.510	-0.843	-0.843	0.000	0.000	0.000	0.000
329	B	333	ALA	0	-0.004	-0.015	17.635	0.161	0.161	0.000	0.000	0.000	0.000
330	B	334	ARG	0	0.015	0.059	19.802	-1.829	-1.829	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:1001:0LS)